commit 186f6ab01433ad67d847469c61e581a2e659bb78 Author: ignis Date: Wed Jan 24 00:53:56 2018 +0900 initial propane flame set up with 2-step global mechanism diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..5d468f4 --- /dev/null +++ b/.gitignore @@ -0,0 +1,15 @@ +.*.swp +*.gz +log.* +job.[0-9]*.out +postProcessing +*~ +processor* +[0-9]* +[0-9]*.[0-9]* +!0.org +constant/extendedFeatureEdgeMesh +*.eMesh +constant/polyMesh/* +!constant/polyMesh/blockMeshDict +constant/cellToRegion diff --git a/0.org/C3H8 b/0.org/C3H8 new file mode 100644 index 0000000..8abff27 --- /dev/null +++ b/0.org/C3H8 @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object C3H8; +} + +dimensions [ 0 0 0 0 0 0 0 ]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0.5; + } + nzUpp + { + type fixedValue; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } +} + + +// ************************************************************************* // diff --git a/0.org/N2 b/0.org/N2 new file mode 100644 index 0000000..d8f4b2a --- /dev/null +++ b/0.org/N2 @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object N2; +} + +dimensions [ 0 0 0 0 0 0 0 ]; + +internalField uniform 1; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0.5; + } + nzUpp + { + type fixedValue; + value uniform 0.77; + } + outlet + { + type inletOutlet; + inletValue uniform 1; + value uniform 1; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 1; + value uniform 1; + } + coUpp + { + type inletOutlet; + inletValue uniform 1; + value uniform 1; + } +} + + +// ************************************************************************* // diff --git a/0.org/O2 b/0.org/O2 new file mode 100644 index 0000000..0ea5ee3 --- /dev/null +++ b/0.org/O2 @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object O2; +} + +dimensions [ 0 0 0 0 0 0 0 ]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0; + } + nzUpp + { + type fixedValue; + value uniform 0.23; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } +} + + +// ************************************************************************* // diff --git a/0.org/T b/0.org/T new file mode 100644 index 0000000..d650b19 --- /dev/null +++ b/0.org/T @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object T; +} + +dimensions [ 0 0 0 1 0 0 0 ]; + +internalField uniform 1200; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 300; + } + nzUpp + { + type fixedValue; + value uniform 300; + } + outlet + { + type inletOutlet; + inletValue uniform 300; + value uniform 300; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 300; + value uniform 300; + } + coUpp + { + type inletOutlet; + inletValue uniform 300; + value uniform 300; + } +} + + +// ************************************************************************* // diff --git a/0.org/U b/0.org/U new file mode 100644 index 0000000..6002c83 --- /dev/null +++ b/0.org/U @@ -0,0 +1,67 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volVectorField; + location "0"; + object U; +} + +dimensions [ 0 1 -1 0 0 0 0 ]; + +internalField uniform ( 0 0 0 ); + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform ( 0.0 0.5 0 ); + } + nzUpp + { + type fixedValue; + value uniform ( 0 -0.5 0 ); + } + outlet + { + type pressureInletOutletVelocity; + value uniform ( 0 0 0 ); + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type slip; + } + coLow + { + type pressureInletOutletVelocity; + value uniform ( 0 0 0 ); + } + coUpp + { + type pressureInletOutletVelocity; + value uniform ( 0 0 0 ); + } +} + + +// ************************************************************************* // diff --git a/0.org/Ydefault b/0.org/Ydefault new file mode 100644 index 0000000..75e7b01 --- /dev/null +++ b/0.org/Ydefault @@ -0,0 +1,70 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0.0038885"; + object H; +} + +dimensions [ 0 0 0 0 0 0 0 ]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0; + } + nzUpp + { + type fixedValue; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } +} + + +// ************************************************************************* // diff --git a/0.org/alphat b/0.org/alphat new file mode 100644 index 0000000..e1b7faa --- /dev/null +++ b/0.org/alphat @@ -0,0 +1,64 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object alphat; +} + +dimensions [ 1 -1 -1 0 0 0 0 ]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type fixedValue; + value uniform 0; + } + nzUpp + { + type fixedValue; + value uniform 0; + } + outlet + { + type zeroGradient; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type zeroGradient; + } + coUpp + { + type zeroGradient; + } +} + + +// ************************************************************************* // diff --git a/0.org/p b/0.org/p new file mode 100644 index 0000000..f895942 --- /dev/null +++ b/0.org/p @@ -0,0 +1,77 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class volScalarField; + location "0"; + object p; +} + +dimensions [ 1 -1 -2 0 0 0 0 ]; + +internalField uniform 101325; + +boundaryField +{ + nzLow + { + type zeroGradient; + } + nzUpp + { + type zeroGradient; + } + outlet + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } + walls + { + type zeroGradient; + } + coLow + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } + coUpp + { + type totalPressure; + rho none; + psi none; + gamma 1; + p0 uniform 101325; + value uniform 101325; + } +} + + +// ************************************************************************* // diff --git a/cantera-transport.cti b/cantera-transport.cti new file mode 100644 index 0000000..9978cd7 --- /dev/null +++ b/cantera-transport.cti @@ -0,0 +1,142 @@ +# +# Generated from file 2STEP_mech +# by ck2cti on Wed Jul 29 11:47:22 2009 +# +# Transport data from file 2STEP_tran. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gas", + elements = " C H O N ", + species = """ CO C3H8 CO2 H2O N2 O2 """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80) + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00) + ) + +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.76, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10) + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00) + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298680000E+00, 1.408240000E-03, + -3.963220000E-06, 5.641510000E-09, -2.444850000E-12, + -1.020900000E+03, 3.950000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487980000E-03, + -5.684800000E-07, 1.009700000E-10, -6.750000000E-15, + -9.228000000E+02, 5.981000000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00) + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80) + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction( "C3H8 + 3.5 O2 => 3 CO + 4 H2O", [5.82320E+12, 0, 34000], + order = " C3H8:0.8 O2:0.86 ") + +# Reaction 2 +reaction( "CO + 0.5 O2 <=> CO2", [2.00000E+09, 0, 12000]) diff --git a/constant/GRI30/gri30.cti b/constant/GRI30/gri30.cti new file mode 100644 index 0000000..05a6644 --- /dev/null +++ b/constant/GRI30/gri30.cti @@ -0,0 +1,2120 @@ +# +# Generated from file gri30.inp +# by ck2cti on Mon Aug 25 09:52:57 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gri30", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +ideal_gas(name = "gas", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "gri30_multi", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Multi", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.92, + well_depth = 38.00, + polar = 0.79, + rot_relax = 280.00), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) + +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) + +species(name = "C", + atoms = " C:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, + 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, + 8.544388320E+04, 4.531308480E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, + -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, + 8.545129530E+04, 4.801503730E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L11/88" + ) + +species(name = "CH", + atoms = " C:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, + -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, + 7.079729340E+04, 2.084011080E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, + 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, + 7.101243640E+04, 5.484979990E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "TPIS79" + ) + +species(name = "CH2", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, + 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, + 4.600404010E+04, 1.562531850E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, + -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, + 4.626360400E+04, 6.171193240E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH2(S)", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, + 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, + 5.049681630E+04, -7.691189670E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, + -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, + 5.092599970E+04, 8.626501690E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH3", + atoms = " C:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, + 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, + 1.644499880E+04, 1.604564330E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, + -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, + 1.677558430E+04, 8.480071790E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L11/89" + ) + +species(name = "CH4", + atoms = " C:1 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, + 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, + -1.024664760E+04, -4.641303760E+00] ), + NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, + -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, + -9.468344590E+03, 1.843731800E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.75, + well_depth = 141.40, + polar = 2.60, + rot_relax = 13.00), + note = "L 8/88" + ) + +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80), + note = "TPIS79" + ) + +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.76, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10), + note = "L 7/88" + ) + +species(name = "HCO", + atoms = " H:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, + 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, + 3.839564960E+03, 3.394372430E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, + -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, + 4.011918150E+03, 9.798344920E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00), + note = "L12/89" + ) + +species(name = "CH2O", + atoms = " H:2 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, + 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, + -1.430895670E+04, 6.028129000E-01] ), + NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, + -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, + -1.399583230E+04, 1.365632300E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00, + rot_relax = 2.00), + note = "L 8/88" + ) + +species(name = "CH2OH", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, + 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, + -3.193913670E+03, 5.473022430E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, + -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, + -3.242506270E+03, 5.810432150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "GUNL93" + ) + +species(name = "CH3O", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, + 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, + 9.786011000E+02, 1.315217700E+01] ), + NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, + -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, + 1.278325200E+02, 2.929575000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "121686" + ) + +species(name = "CH3OH", + atoms = " C:1 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, + 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, + -2.564276560E+04, -1.504098230E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, + -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, + -2.537487470E+04, 1.450236230E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.63, + well_depth = 481.80, + rot_relax = 1.00), + note = "L 8/88" + ) + +species(name = "C2H", + atoms = " C:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, + -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, + 6.683939320E+04, 6.222964380E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, + -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, + 6.712106500E+04, 6.635894750E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H2", + atoms = " C:2 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, + -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, + 2.642898070E+04, 1.393970510E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, + -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, + 2.593599920E+04, -1.230281210E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H3", + atoms = " C:2 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, + 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, + 3.485984680E+04, 8.510540250E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, + -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, + 3.461287390E+04, 7.787323780E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 1.00), + note = "L 2/92" + ) + +species(name = "C2H4", + atoms = " C:2 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 280.80, + rot_relax = 1.50), + note = "L 1/91" + ) + +species(name = "C2H5", + atoms = " C:2 H:5 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, + 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, + 1.284162650E+04, 4.707209240E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, + -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, + 1.285752000E+04, 1.346243430E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L12/92" + ) + +species(name = "C2H6", + atoms = " C:2 H:6 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, + 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, + -1.152220550E+04, 2.666823160E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, + -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, + -1.142639320E+04, 1.511561070E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.30, + well_depth = 252.30, + rot_relax = 1.50), + note = "L 8/88" + ) + +species(name = "HCCO", + atoms = " H:1 C:2 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, + -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, + 2.005944900E+04, 1.249041700E+01] ), + NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, + -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, + 1.932721500E+04, -3.930259500E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRIC91" + ) + +species(name = "CH2CO", + atoms = " C:2 H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, + -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, + -7.042918040E+03, 1.221564800E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, + -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, + -7.551053110E+03, 6.322472050E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 5/90" + ) + +species(name = "HCCOH", + atoms = " C:2 O:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, + -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, + 8.031614300E+03, 1.387431900E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, + -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, + 7.264626000E+03, -7.601774200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SRI91" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.30, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + +species(name = "NH3", + atoms = " N:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, + 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, + -6.741728500E+03, -6.253727700E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, + -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, + -6.544695800E+03, 6.566292800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.92, + well_depth = 481.00, + dipole = 1.47, + rot_relax = 10.00), + note = "J 6/77" + ) + +species(name = "NNH", + atoms = " N:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, + 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, + 2.879197300E+04, 2.977941000E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, + -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, + 2.865069700E+04, 4.470506700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.80, + well_depth = 71.40, + rot_relax = 1.00), + note = "T07/93" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "HNO", + atoms = " H:1 N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, + 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, + 1.154829700E+04, 1.749841700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, + -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, + 1.175058200E+04, 8.606372800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.49, + well_depth = 116.70, + rot_relax = 1.00), + note = "And93" + ) + +species(name = "CN", + atoms = " C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, + 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, + 5.170834000E+04, 3.980499500E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, + 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, + 5.153618800E+04, 2.786760100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.86, + well_depth = 75.00, + rot_relax = 1.00), + note = "HBH92" + ) + +species(name = "HCN", + atoms = " H:1 C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, + -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, + 1.471263300E+04, 8.916441900E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, + -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, + 1.440729200E+04, 1.575460100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "GRI/98" + ) + +species(name = "H2CN", + atoms = " H:2 C:1 N:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, + 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, + 2.863782000E+04, 8.992751100E+00] ), + NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, + -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, + 2.767710900E+04, -4.444478000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "41687" + ) + +species(name = "HCNN", + atoms = " C:1 N:2 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, + -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, + 5.426198400E+04, 1.167587000E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, + -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, + 5.345294100E+04, -5.103050200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRI/94" + ) + +species(name = "HCNO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, + -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, + 1.929902520E+04, 1.073329720E+01] ), + NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, + -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, + 1.796613390E+04, -1.033065990E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HOCN", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, + -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, + -2.826984000E+03, 5.632921620E+00] ), + NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, + -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, + -3.706533310E+03, -6.181678250E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HNCO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, + -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, + -1.558736360E+04, 6.194577270E+00] ), + NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, + -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, + -1.665993440E+04, -8.382247410E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "NCO", + atoms = " N:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, + -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, + 1.468247700E+04, 9.550464600E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, + -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, + 1.400412300E+04, -2.544266000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.83, + well_depth = 232.40, + rot_relax = 1.00), + note = "EA 93" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + +species(name = "C3H7", + atoms = " C:3 H:7 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, + 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, + 1.063186300E+04, 2.112255900E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, + -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, + 8.298433600E+03, -1.548018000E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 9/84" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +species(name = "CH2CHO", + atoms = " O:1 H:3 C:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, + 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, + 1.521476600E+03, 9.558290000E+00] ), + NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, + -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, + 4.903218000E+02, -5.045251000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SAND86" + ) + +species(name = "CH3CHO", + atoms = " C:2 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, + 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, + -2.157287800E+04, 4.103015900E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, + -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, + -2.259312200E+04, -3.480791700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 8/88" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") + +# Reaction 2 +three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 3 +reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) + +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) + +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) + +# Reaction 6 +reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) + +# Reaction 7 +reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) + +# Reaction 8 +reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) + +# Reaction 9 +reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) + +# Reaction 10 +reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) + +# Reaction 11 +reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) + +# Reaction 12 +falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", + kf = [1.80000E+10, 0, 2385], + kf0 = [6.02000E+14, 0, 3000], + efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") + +# Reaction 13 +reaction( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) + +# Reaction 14 +reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) + +# Reaction 15 +reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) + +# Reaction 16 +reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 17 +reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 18 +reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) + +# Reaction 19 +reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) + +# Reaction 20 +reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) + +# Reaction 21 +reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) + +# Reaction 22 +reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) + +# Reaction 23 +reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) + +# Reaction 24 +reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) + +# Reaction 25 +reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) + +# Reaction 26 +reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) + +# Reaction 27 +reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) + +# Reaction 28 +reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) + +# Reaction 29 +reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) + +# Reaction 30 +reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) + +# Reaction 31 +reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) + +# Reaction 32 +reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) + +# Reaction 33 +three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], + efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") + +# Reaction 34 +reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) + +# Reaction 35 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) + +# Reaction 36 +reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) + +# Reaction 37 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) + +# Reaction 38 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) + +# Reaction 39 +three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], + efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") + +# Reaction 40 +reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) + +# Reaction 41 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) + +# Reaction 42 +reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 0]) + +# Reaction 43 +three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], + efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") + +# Reaction 44 +reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) + +# Reaction 45 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) + +# Reaction 46 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) + +# Reaction 47 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) + +# Reaction 48 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) + +# Reaction 49 +reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 0]) + +# Reaction 50 +falloff_reaction( "H + CH2 (+ M) <=> CH3 (+ M)", + kf = [6.00000E+14, 0, 0], + kf0 = [1.04000E+26, -2.76, 1600], + falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 51 +reaction( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 0]) + +# Reaction 52 +falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)", + kf = [1.39000E+16, -0.534, 536], + kf0 = [2.62000E+33, -4.76, 2440], + falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), + efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 53 +reaction( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) + +# Reaction 54 +falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", + kf = [1.09000E+12, 0.48, -260], + kf0 = [2.47000E+24, -2.57, 425], + falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 55 +reaction( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 0]) + +# Reaction 56 +falloff_reaction( "H + CH2O (+ M) <=> CH2OH (+ M)", + kf = [5.40000E+11, 0.454, 3600], + kf0 = [1.27000E+32, -4.82, 6530], + falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 57 +falloff_reaction( "H + CH2O (+ M) <=> CH3O (+ M)", + kf = [5.40000E+11, 0.454, 2600], + kf0 = [2.20000E+30, -4.8, 5560], + falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 58 +reaction( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) + +# Reaction 59 +falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", + kf = [1.05500E+12, 0.5, 86], + kf0 = [4.36000E+31, -4.65, 5080], + falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 60 +reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 61 +reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) + +# Reaction 62 +reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) + +# Reaction 63 +falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", + kf = [2.43000E+12, 0.515, 50], + kf0 = [4.66000E+41, -7.44, 14080], + falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 64 +reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) + +# Reaction 65 +reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 66 +reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) + +# Reaction 67 +reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) + +# Reaction 68 +reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) + +# Reaction 69 +reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) + +# Reaction 70 +falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", + kf = [1.00000E+17, -1, 0], + kf0 = [3.75000E+33, -4.8, 1900], + falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 71 +falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", + kf = [5.60000E+12, 0, 2400], + kf0 = [3.80000E+40, -7.27, 7220], + falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 72 +falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", + kf = [6.08000E+12, 0.27, 280], + kf0 = [1.40000E+30, -3.86, 3320], + falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 73 +reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) + +# Reaction 74 +falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", + kf = [5.40000E+11, 0.454, 1820], + kf0 = [6.00000E+41, -7.62, 6970], + falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 75 +reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) + +# Reaction 76 +falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", + kf = [5.21000E+17, -0.99, 1580], + kf0 = [1.99000E+41, -7.08, 6685], + falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 77 +reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) + +# Reaction 78 +reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) + +# Reaction 79 +reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) + +# Reaction 80 +reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) + +# Reaction 81 +reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) + +# Reaction 82 +reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 0]) + +# Reaction 83 +falloff_reaction( "H2 + CO (+ M) <=> CH2O (+ M)", + kf = [4.30000E+07, 1.5, 79600], + kf0 = [5.07000E+27, -3.42, 84350], + falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 84 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) + +# Reaction 85 +falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", + kf = [7.40000E+13, -0.37, 0], + kf0 = [2.30000E+18, -0.9, -1700], + falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 86 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) + +# Reaction 87 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') + +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') + +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') + +# Reaction 90 +reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) + +# Reaction 91 +reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) + +# Reaction 92 +reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 93 +reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) + +# Reaction 94 +reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) + +# Reaction 95 +falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)", + kf = [2.79000E+18, -1.43, 1330], + kf0 = [4.00000E+36, -5.92, 3140], + falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 96 +reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) + +# Reaction 97 +reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) + +# Reaction 98 +reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) + +# Reaction 99 +reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) + +# Reaction 100 +reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) + +# Reaction 101 +reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) + +# Reaction 102 +reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 103 +reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 104 +reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) + +# Reaction 105 +reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) + +# Reaction 106 +reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) + +# Reaction 107 +reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) + +# Reaction 108 +reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) + +# Reaction 109 +reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) + +# Reaction 110 +reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) + +# Reaction 111 +reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) + +# Reaction 112 +reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) + +# Reaction 113 +reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) + +# Reaction 114 +reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) + +# Reaction 115 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') + +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') + +# Reaction 117 +reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 118 +reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) + +# Reaction 119 +reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) + +# Reaction 120 +reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) + +# Reaction 121 +reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) + +# Reaction 122 +reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) + +# Reaction 123 +reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) + +# Reaction 124 +reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 125 +reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) + +# Reaction 126 +reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) + +# Reaction 127 +reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) + +# Reaction 128 +reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) + +# Reaction 129 +reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) + +# Reaction 130 +reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 0, 0]) + +# Reaction 131 +falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", + kf = [5.00000E+13, 0, 0], + kf0 = [2.69000E+28, -3.74, 1936], + falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 132 +reaction( "CH + CO2 <=> HCO + CO", [1.90000E+14, 0, 15792]) + +# Reaction 133 +reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) + +# Reaction 134 +reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 135 +reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) + +# Reaction 136 +reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) + +# Reaction 137 +reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) + +# Reaction 138 +reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) + +# Reaction 139 +reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) + +# Reaction 140 +falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", + kf = [8.10000E+11, 0.5, 4510], + kf0 = [2.69000E+33, -5.11, 7095], + falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 141 +reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+13, 0, 0]) + +# Reaction 142 +reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) + +# Reaction 143 +reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) + +# Reaction 144 +reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 0]) + +# Reaction 145 +reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+13, 0, 0]) + +# Reaction 146 +reaction( "CH2(S) + H2 <=> CH3 + H", [7.00000E+13, 0, 0]) + +# Reaction 147 +falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)", + kf = [4.82000E+17, -1.16, 1145], + kf0 = [1.88000E+38, -6.36, 5040], + falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 148 +reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+13, 0, 0]) + +# Reaction 149 +reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) + +# Reaction 150 +reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) + +# Reaction 151 +reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) + +# Reaction 152 +reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 0, 0]) + +# Reaction 153 +reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+13, 0, 0]) + +# Reaction 154 +reaction( "CH2(S) + C2H6 <=> CH3 + C2H5", [4.00000E+13, 0, -550]) + +# Reaction 155 +reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) + +# Reaction 156 +reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) + +# Reaction 157 +reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) + +# Reaction 158 +falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", + kf = [6.77000E+16, -1.18, 654], + kf0 = [3.40000E+41, -7.03, 2762], + falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 159 +reaction( "2 CH3 <=> H + C2H5", [6.84000E+12, 0.1, 10600]) + +# Reaction 160 +reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) + +# Reaction 161 +reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) + +# Reaction 162 +reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) + +# Reaction 163 +reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) + +# Reaction 164 +reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) + +# Reaction 165 +reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) + +# Reaction 166 +reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) + +# Reaction 167 +three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+17, -1, 17000], + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ") + +# Reaction 168 +reaction( "HCO + O2 <=> HO2 + CO", [1.34500E+13, 0, 400]) + +# Reaction 169 +reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) + +# Reaction 170 +reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) + +# Reaction 171 +reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) + +# Reaction 172 +reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) + +# Reaction 173 +reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) + +# Reaction 174 +falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", + kf = [8.00000E+12, 0.44, 86770], + kf0 = [1.58000E+51, -9.3, 97800], + falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 175 +reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+11, 0, 3875]) + +# Reaction 176 +reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) + +# Reaction 177 +reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) + +# Reaction 178 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 179 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 180 +reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) + +# Reaction 181 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 182 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 183 +reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) + +# Reaction 184 +reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) + +# Reaction 185 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 186 +reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+12, 0, -480]) + +# Reaction 187 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 188 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) + +# Reaction 189 +reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) + +# Reaction 190 +reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) + +# Reaction 191 +reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) + +# Reaction 192 +reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) + +# Reaction 193 +reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) + +# Reaction 194 +reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) + +# Reaction 195 +reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) + +# Reaction 196 +reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) + +# Reaction 197 +reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) + +# Reaction 198 +reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) + +# Reaction 199 +reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) + +# Reaction 200 +reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) + +# Reaction 201 +reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) + +# Reaction 202 +reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) + +# Reaction 203 +reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) + +# Reaction 204 +reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) + +# Reaction 205 +three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 206 +reaction( "NNH + O2 <=> HO2 + N2", [5.00000E+12, 0, 0]) + +# Reaction 207 +reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) + +# Reaction 208 +reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) + +# Reaction 209 +reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) + +# Reaction 210 +reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) + +# Reaction 211 +reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 0, 0]) + +# Reaction 212 +three_body_reaction( "H + NO + M <=> HNO + M", [4.48000E+19, -1.32, 740], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 213 +reaction( "HNO + O <=> NO + OH", [2.50000E+13, 0, 0]) + +# Reaction 214 +reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) + +# Reaction 215 +reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) + +# Reaction 216 +reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) + +# Reaction 217 +reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) + +# Reaction 218 +reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) + +# Reaction 219 +reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) + +# Reaction 220 +reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) + +# Reaction 221 +reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) + +# Reaction 222 +reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) + +# Reaction 223 +reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) + +# Reaction 224 +reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) + +# Reaction 225 +reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) + +# Reaction 226 +reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) + +# Reaction 227 +three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 228 +reaction( "NCO + NO <=> N2O + CO", [1.90000E+17, -1.52, 740]) + +# Reaction 229 +reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) + +# Reaction 230 +three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 231 +reaction( "HCN + O <=> NCO + H", [2.03000E+04, 2.64, 4980]) + +# Reaction 232 +reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) + +# Reaction 233 +reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) + +# Reaction 234 +reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) + +# Reaction 235 +reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) + +# Reaction 236 +reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) + +# Reaction 237 +falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", + kf = [3.30000E+13, 0, 0], + kf0 = [1.40000E+26, -3.4, 1900], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 238 +reaction( "H2CN + N <=> N2 + CH2", [6.00000E+13, 0, 400]) + +# Reaction 239 +reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) + +# Reaction 240 +reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) + +# Reaction 241 +falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", + kf = [3.10000E+12, 0.15, 0], + kf0 = [1.30000E+25, -3.16, 740], + falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), + efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 242 +reaction( "CH2 + N2 <=> HCN + NH", [1.00000E+13, 0, 74000]) + +# Reaction 243 +reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) + +# Reaction 244 +reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) + +# Reaction 245 +reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) + +# Reaction 246 +reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) + +# Reaction 247 +reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) + +# Reaction 248 +reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) + +# Reaction 249 +reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 250 +reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 251 +reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 252 +reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 253 +reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 254 +reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 255 +reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) + +# Reaction 256 +reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) + +# Reaction 257 +reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) + +# Reaction 258 +reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) + +# Reaction 259 +reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 260 +reaction( "HCNN + OH <=> H + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 261 +reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) + +# Reaction 262 +reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) + +# Reaction 263 +reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) + +# Reaction 264 +reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) + +# Reaction 265 +reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) + +# Reaction 266 +reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) + +# Reaction 267 +reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) + +# Reaction 268 +reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) + +# Reaction 269 +three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 270 +reaction( "HCNO + H <=> H + HNCO", [2.10000E+15, -0.69, 2850]) + +# Reaction 271 +reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) + +# Reaction 272 +reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) + +# Reaction 273 +reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) + +# Reaction 274 +reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) + +# Reaction 275 +reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) + +# Reaction 276 +reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) + +# Reaction 277 +reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) + +# Reaction 278 +reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) + +# Reaction 279 +reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) + +# Reaction 280 +reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) + +# Reaction 281 +reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) + +# Reaction 282 +reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) + +# Reaction 283 +reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) + +# Reaction 284 +reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) + +# Reaction 285 +reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) + +# Reaction 286 +reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) + +# Reaction 287 +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') + +# Reaction 288 +reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) + +# Reaction 289 +falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", + kf = [1.97000E+12, 0.43, -370], + kf0 = [4.82000E+25, -2.8, 590], + falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 290 +reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) + +# Reaction 291 +reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) + +# Reaction 292 +reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) + +# Reaction 293 +reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) + +# Reaction 294 +reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) + +# Reaction 295 +reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) + +# Reaction 296 +reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) + +# Reaction 297 +reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) + +# Reaction 298 +reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) + +# Reaction 299 +reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) + +# Reaction 300 +reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) + +# Reaction 301 +reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) + +# Reaction 302 +reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) + +# Reaction 303 +reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) + +# Reaction 304 +falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", + kf = [4.86500E+11, 0.422, -1755], + kf0 = [1.01200E+42, -7.63, 3854], + falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 305 +reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) + +# Reaction 306 +reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) + +# Reaction 307 +reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) + +# Reaction 308 +reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) + +# Reaction 309 +reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) + +# Reaction 310 +reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) + +# Reaction 311 +reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) + +# Reaction 312 +falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", + kf = [9.43000E+12, 0, 0], + kf0 = [2.71000E+74, -16.82, 13065], + falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 313 +reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) + +# Reaction 314 +reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) + +# Reaction 315 +reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) + +# Reaction 316 +reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) + +# Reaction 317 +reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) + +# Reaction 318 +falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", + kf = [2.55000E+06, 1.6, 5700], + kf0 = [3.00000E+63, -14.6, 18170], + falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 319 +reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) + +# Reaction 320 +falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", + kf = [3.61300E+13, 0, 0], + kf0 = [4.42000E+61, -13.545, 11357], + falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 321 +reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) + +# Reaction 322 +reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) + +# Reaction 323 +reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) + +# Reaction 324 +reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) + +# Reaction 325 +reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/constant/GRI30/grimech30.dat b/constant/GRI30/grimech30.dat new file mode 100644 index 0000000..70234a9 --- /dev/null +++ b/constant/GRI30/grimech30.dat @@ -0,0 +1,449 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +END diff --git a/constant/GRI30/grimech30.foam b/constant/GRI30/grimech30.foam new file mode 100644 index 0000000..73a5582 --- /dev/null +++ b/constant/GRI30/grimech30.foam @@ -0,0 +1,5579 @@ +species +53 +( +H2 +H +O +O2 +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CH4 +CO +CO2 +HCO +CH2O +CH2OH +CH3O +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +) +; + +reactions +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.83) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-1 + { + type reversiblethirdBodyArrheniusReaction; + reaction "O + H = OH"; + A 5e+11; + beta -1; + Ta 0; + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "O + H2 = H + OH"; + A 38.7; + beta 2.7; + Ta 3149.98; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "O + HO2 = OH + O2"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-4 + { + type reversibleArrheniusReaction; + reaction "O + H2O2 = OH + HO2"; + A 9630; + beta 2; + Ta 2012.76; + } + un-named-reaction-5 + { + type reversibleArrheniusReaction; + reaction "O + CH = H + CO"; + A 5.7e+10; + beta 0; + Ta 0; + } + un-named-reaction-6 + { + type reversibleArrheniusReaction; + reaction "O + CH2 = H + HCO"; + A 8e+10; + beta 0; + Ta 0; + } + un-named-reaction-7 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H2 + CO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-8 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H + HCO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-9 + { + type reversibleArrheniusReaction; + reaction "O + CH3 = H + CH2O"; + A 5.06e+10; + beta 0; + Ta 0; + } + un-named-reaction-10 + { + type reversibleArrheniusReaction; + reaction "O + CH4 = OH + CH3"; + A 1.02e+06; + beta 1.5; + Ta 4327.44; + } + un-named-reaction-11 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "O + CO = CO2"; + k0 + { + A 6.02e+08; + beta 0; + Ta 1509.57; + } + kInf + { + A 1.8e+07; + beta 0; + Ta 1200.11; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 6) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 3.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.5) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-12 + { + type reversibleArrheniusReaction; + reaction "O + HCO = OH + CO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-13 + { + type reversibleArrheniusReaction; + reaction "O + HCO = H + CO2"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-14 + { + type reversibleArrheniusReaction; + reaction "O + CH2O = OH + HCO"; + A 3.9e+10; + beta 0; + Ta 1781.3; + } + un-named-reaction-15 + { + type reversibleArrheniusReaction; + reaction "O + CH2OH = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-16 + { + type reversibleArrheniusReaction; + reaction "O + CH3O = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-17 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH2OH"; + A 388; + beta 2.5; + Ta 1559.89; + } + un-named-reaction-18 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH3O"; + A 130; + beta 2.5; + Ta 2515.96; + } + un-named-reaction-19 + { + type reversibleArrheniusReaction; + reaction "O + C2H = CH + CO"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-20 + { + type reversibleArrheniusReaction; + reaction "O + C2H2 = H + HCCO"; + A 13500; + beta 2; + Ta 956.063; + } + un-named-reaction-21 + { + type reversibleArrheniusReaction; + reaction "O + C2H2 = OH + C2H"; + A 4.6e+16; + beta -1.41; + Ta 14567.4; + } + un-named-reaction-22 + { + type reversibleArrheniusReaction; + reaction "O + C2H2 = CO + CH2"; + A 6940; + beta 2; + Ta 956.063; + } + un-named-reaction-23 + { + type reversibleArrheniusReaction; + reaction "O + C2H3 = H + CH2CO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-24 + { + type reversibleArrheniusReaction; + reaction "O + C2H4 = CH3 + HCO"; + A 12500; + beta 1.83; + Ta 110.702; + } + un-named-reaction-25 + { + type reversibleArrheniusReaction; + reaction "O + C2H5 = CH3 + CH2O"; + A 2.24e+10; + beta 0; + Ta 0; + } + un-named-reaction-26 + { + type reversibleArrheniusReaction; + reaction "O + C2H6 = OH + C2H5"; + A 89800; + beta 1.92; + Ta 2863.16; + } + un-named-reaction-27 + { + type reversibleArrheniusReaction; + reaction "O + HCCO = H + 2CO"; + A 1e+11; + beta 0; + Ta 0; + } + un-named-reaction-28 + { + type reversibleArrheniusReaction; + reaction "O + CH2CO = OH + HCCO"; + A 1e+10; + beta 0; + Ta 4025.53; + } + un-named-reaction-29 + { + type reversibleArrheniusReaction; + reaction "O + CH2CO = CH2 + CO2"; + A 1.75e+09; + beta 0; + Ta 679.308; + } + un-named-reaction-30 + { + type reversibleArrheniusReaction; + reaction "O2 + CO = O + CO2"; + A 2.5e+09; + beta 0; + Ta 24052.5; + } + un-named-reaction-31 + { + type reversibleArrheniusReaction; + reaction "O2 + CH2O = HO2 + HCO"; + A 1e+11; + beta 0; + Ta 20127.6; + } + un-named-reaction-32 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + O2 = HO2"; + A 2.8e+12; + beta -0.86; + Ta 0; + coeffs +53 +( +(H2 1) +(H 1) +(O 1) +(O2 0) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 1) +(CO 0.75) +(CO2 1.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1.5) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) 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reaction "H + H2O2 = HO2 + H2"; + A 12100; + beta 2; + Ta 2616.59; + } + un-named-reaction-47 + { + type reversibleArrheniusReaction; + reaction "H + H2O2 = OH + H2O"; + A 1e+10; + beta 0; + Ta 1811.49; + } + un-named-reaction-48 + { + type reversibleArrheniusReaction; + reaction "H + CH = C + H2"; + A 1.65e+11; + beta 0; + Ta 0; + } + un-named-reaction-49 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + CH2 = CH3"; + k0 + { + A 1.04e+20; + beta -2.76; + Ta 805.106; + } + kInf + { + A 6e+11; + beta 0; + Ta 0; + } + F + { + alpha 0.562; + Tsss 91; + Ts 5836; + Tss 8552; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) 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= CH3 + CO"; + A 1.13e+10; + beta 0; + Ta 1724.94; + } + un-named-reaction-81 + { + type reversibleArrheniusReaction; + reaction "H + HCCOH = H + CH2CO"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-82 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H2 + CO = CH2O"; + k0 + { + A 5.07e+21; + beta -3.42; + Ta 42444.2; + } + kInf + { + A 43000; + beta 1.5; + Ta 40054; + } + F + { + alpha 0.932; + Tsss 197; + Ts 1540; + Tss 10300; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) 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type reversibleArrheniusReaction; + reaction "2OH = O + H2O"; + A 35.7; + beta 2.4; + Ta -1061.73; + } + un-named-reaction-86 + { + type reversibleArrheniusReaction; + reaction "OH + HO2 = O2 + H2O"; + A 1.45e+10; + beta 0; + Ta -251.596; + } + un-named-reaction-87 + { + type reversibleArrheniusReaction; + reaction "OH + H2O2 = HO2 + H2O"; + A 2e+09; + beta 0; + Ta 214.863; + } + un-named-reaction-88 + { + type reversibleArrheniusReaction; + reaction "OH + H2O2 = HO2 + H2O"; + A 1.7e+15; + beta 0; + Ta 14798.9; + } + un-named-reaction-89 + { + type reversibleArrheniusReaction; + reaction "OH + C = H + CO"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-90 + { + type reversibleArrheniusReaction; + reaction "OH + CH = H + HCO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-91 + { + type reversibleArrheniusReaction; + reaction "OH + CH2 = H + CH2O"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-92 + { + type reversibleArrheniusReaction; + reaction "OH + CH2 = CH + 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} + kInf + { + A 5e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.5757; + Tsss 237; + Ts 1652; + Tss 5069; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-131 + { + type reversibleArrheniusReaction; + reaction "CH + CO2 = HCO + CO"; + A 1.9e+11; + beta 0; + Ta 7946.4; + } + un-named-reaction-132 + { + type reversibleArrheniusReaction; + reaction "CH + CH2O = H + CH2CO"; + A 9.46e+10; + beta 0; + Ta -259.143; + } + un-named-reaction-133 + { + type reversibleArrheniusReaction; + reaction "CH + HCCO = CO + C2H2"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-134 + { + type irreversibleArrheniusReaction; + reaction "CH2 + O2 = OH + H + CO"; + A 5e+09; + beta 0; + Ta 754.787; + } + un-named-reaction-135 + { + type reversibleArrheniusReaction; + reaction "CH2 + H2 = H + CH3"; + A 500; + beta 2; + Ta 3638.07; + } + un-named-reaction-136 + { + type reversibleArrheniusReaction; + reaction "2CH2 = H2 + C2H2"; + A 1.6e+12; + beta 0; + Ta 6010.12; + } + un-named-reaction-137 + { + type reversibleArrheniusReaction; + reaction "CH2 + CH3 = H + C2H4"; + A 4e+10; + beta 0; + Ta 0; + } + un-named-reaction-138 + { + type reversibleArrheniusReaction; + reaction "CH2 + CH4 = 2CH3"; + A 2460; + beta 2; + Ta 4161.39; + } + un-named-reaction-139 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2 + CO = CH2CO"; + k0 + { + A 2.69e+27; + beta -5.11; + Ta 3570.14; + } + kInf + { + A 8.1e+08; + beta 0.5; + Ta 2269.39; + } + F + { + 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beta 0; + Ta 301.915; + } + un-named-reaction-143 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + O2 = H + OH + CO"; + A 2.8e+10; + beta 0; + Ta 0; + } + un-named-reaction-144 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + O2 = CO + H2O"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-145 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + H2 = CH3 + H"; + A 7e+10; + beta 0; + Ta 0; + } + un-named-reaction-146 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2(S) + H2O = CH3OH"; + k0 + { + A 1.88e+32; + beta -6.36; + Ta 2536.08; + } + kInf + { + A 4.82e+14; + beta -1.16; + Ta 576.154; + } + F + { + alpha 0.6027; + Tsss 208; + Ts 3922; + Tss 10180; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 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CH3OH = CH2OH + CH4"; + A 30000; + beta 1.5; + Ta 5001.72; + } + un-named-reaction-162 + { + type reversibleArrheniusReaction; + reaction "CH3 + CH3OH = CH3O + CH4"; + A 10000; + beta 1.5; + Ta 5001.72; + } + un-named-reaction-163 + { + type reversibleArrheniusReaction; + reaction "CH3 + C2H4 = C2H3 + CH4"; + A 227; + beta 2; + Ta 4629.36; + } + un-named-reaction-164 + { + type reversibleArrheniusReaction; + reaction "CH3 + C2H6 = C2H5 + CH4"; + A 6140; + beta 1.74; + Ta 5258.35; + } + un-named-reaction-165 + { + type reversibleArrheniusReaction; + reaction "HCO + H2O = H + CO + H2O"; + A 1.5e+15; + beta -1; + Ta 8554.25; + } + un-named-reaction-166 + { + type reversiblethirdBodyArrheniusReaction; + reaction "HCO = H + CO"; + A 1.87e+14; + beta -1; + Ta 8554.25; + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) 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un-named-reaction-174 + { + type reversibleArrheniusReaction; + reaction "C2H5 + O2 = HO2 + C2H4"; + A 8.4e+08; + beta 0; + Ta 1949.87; + } + un-named-reaction-175 + { + type reversibleArrheniusReaction; + reaction "HCCO + O2 = OH + 2CO"; + A 3.2e+09; + beta 0; + Ta 429.725; + } + un-named-reaction-176 + { + type reversibleArrheniusReaction; + reaction "2HCCO = 2CO + C2H2"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-177 + { + type reversibleArrheniusReaction; + reaction "N + NO = N2 + O"; + A 2.7e+10; + beta 0; + Ta 178.633; + } + un-named-reaction-178 + { + type reversibleArrheniusReaction; + reaction "N + O2 = NO + O"; + A 9e+06; + beta 1; + Ta 3270.74; + } + un-named-reaction-179 + { + type reversibleArrheniusReaction; + reaction "N + OH = NO + H"; + A 3.36e+10; + beta 0; + Ta 193.729; + } + un-named-reaction-180 + { + type reversibleArrheniusReaction; + reaction "N2O + O = N2 + O2"; + A 1.4e+09; + beta 0; + Ta 5439.5; + } + un-named-reaction-181 + { + type 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beta 1.16; + Ta 1210.17; + } + un-named-reaction-299 + { + type irreversibleArrheniusReaction; + reaction "H + CH3CHO = CH3 + H2 + CO"; + A 2.05e+06; + beta 1.16; + Ta 1210.17; + } + un-named-reaction-300 + { + type irreversibleArrheniusReaction; + reaction "OH + CH3CHO = CH3 + H2O + CO"; + A 2.343e+07; + beta 0.73; + Ta -560.052; + } + un-named-reaction-301 + { + type irreversibleArrheniusReaction; + reaction "HO2 + CH3CHO = CH3 + H2O2 + CO"; + A 3.01e+09; + beta 0; + Ta 5999.55; + } + un-named-reaction-302 + { + type irreversibleArrheniusReaction; + reaction "CH3 + CH3CHO = CH3 + CH4 + CO"; + A 2720; + beta 1.77; + Ta 2978.89; + } + un-named-reaction-303 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + CH2CO = CH2CHO"; + k0 + { + A 1.012e+36; + beta -7.63; + Ta 1939.3; + } + kInf + { + A 4.865e+08; + beta 0.422; + Ta -883.101; + } + F + { + alpha 0.465; + Tsss 201; + Ts 1773; + Tss 5333; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-304 + { + type irreversibleArrheniusReaction; + reaction "O + CH2CHO = H + CH2 + CO2"; + A 1.5e+11; + beta 0; + Ta 0; + } + un-named-reaction-305 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + CO + CH2O"; + A 1.81e+07; + beta 0; + Ta 0; + } + un-named-reaction-306 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + 2HCO"; + A 2.35e+07; + beta 0; + Ta 0; + } + un-named-reaction-307 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH3 + HCO"; + A 2.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-308 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH2CO + H2"; + A 1.1e+10; + beta 0; + Ta 0; + } + un-named-reaction-309 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = H2O + CH2CO"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-310 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = HCO + CH2OH"; + A 3.01e+10; + beta 0; + Ta 0; + } + un-named-reaction-311 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H5 = C3H8"; + k0 + { + A 2.71e+68; + beta -16.82; + Ta 6574.19; + } + kInf + { + A 9.43e+09; + beta 0; + Ta 0; + } + F + { + alpha 0.1527; + Tsss 291; + Ts 2742; + Tss 7748; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-312 + { + type reversibleArrheniusReaction; + reaction "O + C3H8 = OH + C3H7"; + A 193; + beta 2.68; + Ta 1869.86; + } + un-named-reaction-313 + { + type reversibleArrheniusReaction; + reaction "H + C3H8 = C3H7 + H2"; + A 1320; + beta 2.54; + Ta 3399.56; + } + un-named-reaction-314 + { + type reversibleArrheniusReaction; + reaction "OH + C3H8 = C3H7 + H2O"; + A 31600; + beta 1.8; + Ta 469.981; + } + un-named-reaction-315 + { + type reversibleArrheniusReaction; + reaction "C3H7 + H2O2 = HO2 + C3H8"; + A 0.378; + beta 2.72; + Ta 754.787; + } + un-named-reaction-316 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H8 = C3H7 + CH4"; + A 0.000903; + beta 3.65; + Ta 3599.83; + } + un-named-reaction-317 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H4 = C3H7"; + k0 + { + A 3e+57; + beta -14.6; + Ta 9142.98; + } + kInf + { + A 2550; + beta 1.6; + Ta 2868.19; + } + F + { + alpha 0.1894; + Tsss 277; + Ts 8748; + Tss 7891; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-318 + { + type reversibleArrheniusReaction; + reaction "O + C3H7 = C2H5 + CH2O"; + A 9.64e+10; + beta 0; + Ta 0; + } + un-named-reaction-319 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + C3H7 = C3H8"; + k0 + { + A 4.42e+55; + beta -13.545; + Ta 5714.74; + } + kInf + { + A 3.613e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.315; + Tsss 369; + Ts 3285; + Tss 6667; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-320 + { + type reversibleArrheniusReaction; + reaction "H + C3H7 = CH3 + C2H5"; + A 4060; + beta 2.19; + Ta 447.84; + } + un-named-reaction-321 + { + type reversibleArrheniusReaction; + reaction "OH + C3H7 = C2H5 + CH2OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-322 + { + type reversibleArrheniusReaction; + reaction "HO2 + C3H7 = O2 + C3H8"; + A 2.55e+07; + beta 0.255; + Ta -474.509; + } + un-named-reaction-323 + { + type irreversibleArrheniusReaction; + reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-324 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H7 = 2C2H5"; + A 1.927e+10; + beta -0.32; + Ta 0; + } +} diff --git a/constant/GRI30/thermo30.dat b/constant/GRI30/thermo30.dat new file mode 100644 index 0000000..77f94a8 --- /dev/null +++ b/constant/GRI30/thermo30.dat @@ -0,0 +1,222 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 +CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 +CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 +CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 +CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1 + 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 +-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 + 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 +CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1 + 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 +-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 + 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 +HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1 + 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 + 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 +-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 +CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1 + 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 +-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 +-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 +CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1 + 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Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.78369 0.00132984 -4.2478e-07 7.83485e-11 -5.50445e-15 42120.8 5.74078 ); + lowCpCoeffs ( 3.49291 0.000311792 -1.48905e-06 2.48164e-09 -1.0357e-12 41880.6 1.84833 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} +H +{ + specie + { + nMoles 1; + molWeight 1.00797; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.5 -2.30843e-11 1.61562e-14 -4.73515e-18 4.98197e-22 25473.7 -0.446683 ); + lowCpCoeffs ( 2.5 7.05333e-13 -1.99592e-15 2.30082e-18 -9.27732e-22 25473.7 -0.446683 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} +AR +{ + specie + { + nMoles 1; + molWeight 39.948; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} +NO +{ + specie + { + nMoles 1; + molWeight 30.0061; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.26061 0.0011911 -4.2917e-07 6.94577e-11 -4.03361e-15 9920.97 6.3693 ); + lowCpCoeffs ( 4.21848 -0.00463898 1.1041e-05 -9.33614e-09 2.80358e-12 9844.62 2.28085 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} +CH +{ + specie + { + nMoles 1; + molWeight 13.0191; + nCharges 0; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} diff --git a/constant/chemistryProperties b/constant/chemistryProperties new file mode 100644 index 0000000..8f45f6f --- /dev/null +++ b/constant/chemistryProperties @@ -0,0 +1,41 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object chemistryProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +chemistryType +{ + chemistrySolver ode; // EulerImplicit; // + chemistryThermo psi; +} + +chemistry on; + +initialChemicalTimeStep 1e-10; + +EulerImplicitCoeffs +{ + cTauChem 1; + equilibriumRateLimiter off; +} + +odeCoeffs +{ + solver rodas23; + absTol 1e-12; + relTol 0.01; +} + +// ************************************************************************* // diff --git a/constant/combustionProperties b/constant/combustionProperties new file mode 100644 index 0000000..a98ef7d --- /dev/null +++ b/constant/combustionProperties @@ -0,0 +1,28 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object combustionProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +combustionModel laminar; + +active true; // false; // + +laminarCoeffs +{ + integrateReactionRate true; +} + + +// ************************************************************************* // diff --git a/constant/cx-c3h8-h2.txt b/constant/cx-c3h8-h2.txt new file mode 100644 index 0000000..9632897 --- /dev/null +++ b/constant/cx-c3h8-h2.txt @@ -0,0 +1,178 @@ +LXCat, www.lxcat.net +Generated on 31 Dec 2017. All rights reserved. + +RECOMMENDED REFERENCE FORMAT +- Morgan database, www.lxcat.net, retrieved on December 31, 2017. + +CROSS SECTION DATA FORMAT +In downloaded files, each collision process is defined by a block consisting of +1st line +Keyword in capitals indicating the type of the collision. Possible collision types are elastic, effective, excitation, +ionization, or attachment (capital letters required, key words are case sensitive), where "elastic" is used to denote +the elastic momentum transfer cross section and where "effective" denotes the total momentum transfer cross section (sum +of elastic momentum transfer and total inelastic cross sections). The latter is useful for solving the Boltzmann +equation in the 2-term approximation. +2nd line +Name of the target particle species. This name is a character string, freely chosen by the user, e.g. "Ar". Optionally +for excitation processes, the name of the corresponding excited state can be specified on the same line, separated from +the first name either by arrow "->" (dash + greater than) or by double-head arrow "<->" (less than + dash + +greater than), e.g. "Ar -> Ar*" and "Ar <-> Ar*", respectively. In the later case BOLSIG+ will automatically +define the inverse superelastic process, constructing the superelastic cross-section by detailed balancing, and +considering the indicated excited state as the target. In this case, the ratio of statistical weights must be input in +the 3rd line (see below). Alternatively, superelastic collisions could be defined explicitly as excitation collisions +with a negative electron energy loss with user input cross sections and species name, "Ar*", for example. +3rd line +For elastic and effective collisions, the ratio of the electron mass to the target particle mass. For excitation or +ionization collisions, the electron energy loss (nominally the threshold energy) in eV. For attachment, the 3rd line is +missing. In case of an excitation process where an excited state has been indicated on the 2nd line using double-head +arrow "<->", the 3rd line must specify also ratio of the statistical weights of the final state to the initial state +as the second parameter in 3rd line this is needed by BOLSIG+ to calculate the de-excitation cross-section. +from 4th line (optionally) +User comments and reference information, maximum 100 lines. The only constraint on format is that these comment lines +must not start with a number. +Finally +Table of the cross section as a function of energy. The table starts and ends by a line of dashes "------" (at least 5), +and has otherwise two numbers per line: the energy in eV and the cross section in m2. + +xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx +DATABASE: Morgan (Kinema Research Software) +PERMLINK: www.lxcat.net/Morgan +DESCRIPTION: Assembled over the course of 30 years WL Morgan and suitable for use with 2-term Boltzmann solvers. +CONTACT: W. Lowell Morgan, Kinema Research Software +xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + +************************************************************************************************************************ + +COMMENT: Data from Hayashi. CAR: + 0.0 0.0 2. + +********************************************************* C3H8 ********************************************************* + +EFFECTIVE +C3H8 + 1.245900e-5 +SPECIES: e / C3H8 +PROCESS: E + C3H8 -> E + C3H8, Effective +PARAM.: m/M = 0.000012459, complete set +UPDATED: 2011-06-06 18:16:58 +COLUMNS: Energy (eV) | Cross section (m2) +----------------------------- + 0.000000e+0 5.000000e-19 + 1.040000e-2 4.039000e-19 + 1.800000e-2 2.477000e-19 + 2.630000e-2 1.633000e-19 + 3.660000e-2 1.097000e-19 + 5.370000e-2 7.366000e-20 + 6.560000e-2 5.717000e-20 + 8.310000e-2 4.437000e-20 + 9.620000e-2 3.980000e-20 + 1.073000e-1 3.909000e-20 + 1.287000e-1 4.205000e-20 + 1.817000e-1 5.325000e-20 + 2.520000e-1 6.623000e-20 + 3.559000e-1 8.388000e-20 + 4.848000e-1 1.024000e-19 + 7.919000e-1 1.251000e-19 + 1.341000e+0 1.474000e-19 + 2.038000e+0 1.675000e-19 + 3.390000e+0 1.973000e-19 + 5.245000e+0 2.283000e-19 + 6.406000e+0 2.411000e-19 + 7.969000e+0 2.456000e-19 + 1.009000e+1 2.244000e-19 + 1.233000e+1 1.839000e-19 + 1.681000e+1 1.352000e-19 + 2.420000e+1 8.599000e-20 + 3.360000e+1 5.879000e-20 + 4.665000e+1 4.019000e-20 + 6.244000e+1 2.798000e-20 + 8.357000e+1 2.020000e-20 + 1.139000e+2 1.432000e-20 + 1.764000e+2 8.471000e-21 + 2.634000e+2 5.387000e-21 + 3.933000e+2 3.303000e-21 + 5.662000e+2 2.178000e-21 + 9.781000e+2 1.177000e-21 +----------------------------- + +************************************************************************************************************************ + +COMMENT: CAR: + 7.35e-3 0.586 0 . + These cross sections are the same as those compiled by Phelps with two exception : (1) the rotational excitation + suggested by Morgan is lower than that of Phelps and (2) We have added the Phelps' data for the 13.86 eV excitation + process to the Morgan database. Morgan's original data didn't include the 13.86 eV excitation process. + +********************************************************** H2 ********************************************************** + +EFFECTIVE +H2 + 2.720000e-4 +SPECIES: e / H2 +PROCESS: E + H2 -> E + H2, Effective +PARAM.: m/M = 0.000272, complete set +UPDATED: 2011-06-06 18:16:58 +COLUMNS: Energy (eV) | Cross section (m2) +----------------------------- + 0.000000e+0 6.400000e-20 + 1.000000e-3 6.400000e-20 + 2.000000e-3 6.499999e-20 + 3.000000e-3 6.600000e-20 + 5.000000e-3 6.800000e-20 + 7.000000e-3 7.099999e-20 + 8.500000e-3 7.200000e-20 + 1.000000e-2 7.300000e-20 + 1.500000e-2 7.699999e-20 + 2.000000e-2 8.000000e-20 + 3.000000e-2 8.499999e-20 + 4.000000e-2 8.960000e-20 + 5.000000e-2 9.280000e-20 + 7.000000e-2 9.850000e-20 + 1.000000e-1 1.050000e-19 + 1.200000e-1 1.085000e-19 + 1.500000e-1 1.140000e-19 + 1.700000e-1 1.160000e-19 + 2.000000e-1 1.200000e-19 + 2.500000e-1 1.250000e-19 + 3.000000e-1 1.300000e-19 + 3.500000e-1 1.345000e-19 + 4.000000e-1 1.390000e-19 + 5.000000e-1 1.470000e-19 + 7.000000e-1 1.630000e-19 + 1.000000e+0 1.740000e-19 + 1.200000e+0 1.780000e-19 + 1.300000e+0 1.800000e-19 + 1.500000e+0 1.825000e-19 + 1.700000e+0 1.825000e-19 + 1.900000e+0 1.810000e-19 + 2.100000e+0 1.790000e-19 + 2.200000e+0 1.770000e-19 + 2.500000e+0 1.700000e-19 + 2.800000e+0 1.640000e-19 + 3.000000e+0 1.600000e-19 + 3.300000e+0 1.560000e-19 + 3.600000e+0 1.480000e-19 + 4.000000e+0 1.400000e-19 + 4.500000e+0 1.310000e-19 + 5.000000e+0 1.220000e-19 + 6.000000e+0 1.040000e-19 + 7.000000e+0 8.899999e-20 + 8.000000e+0 7.850000e-20 + 1.000000e+1 6.000000e-20 + 1.200000e+1 5.200000e-20 + 1.500000e+1 4.500000e-20 + 1.700000e+1 4.200000e-20 + 2.000000e+1 3.900000e-20 + 2.500000e+1 3.600000e-20 + 3.000000e+1 3.400000e-20 + 5.000000e+1 2.900000e-20 + 7.500000e+1 2.600000e-20 + 1.000000e+2 2.300000e-20 + 1.500000e+2 1.900000e-20 + 2.000000e+2 1.620000e-20 + 3.000000e+2 1.280000e-20 + 5.000000e+2 9.200000e-21 + 7.000000e+2 7.200000e-21 + 1.000000e+3 5.400000e-21 +----------------------------- +xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx \ No newline at end of file diff --git a/constant/g b/constant/g new file mode 100644 index 0000000..d569a1e --- /dev/null +++ b/constant/g @@ -0,0 +1,22 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class uniformDimensionedVectorField; + location "constant"; + object g; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 1 -2 0 0 0 0]; +value ( 0 0 0 ); + + +// ************************************************************************* // diff --git a/constant/gri-belhi/bugfix.dat b/constant/gri-belhi/bugfix.dat new file mode 100644 index 0000000..07e04d1 --- /dev/null +++ b/constant/gri-belhi/bugfix.dat @@ -0,0 +1,93 @@ + BUGFIXES FOR GRI-Mech VERSION 3.0 + =================================== + +Bug No. 5. (discovered by Marc Rumminger.) 8/4/99 +========= +Bug: Element count lines in thermodynamics data have '0' as placeholders. + +Effect: Chemkin III interpreter searches for the element '0' and gives +error message. Mechanism won't be processed. No error for Chemkin II. + +Fix: Zeroes have been removed from thermo30.dat file. + + BUGFIXES FOR GRI-Mech VERSION 1.1,1.2,2.1 + =========================================== + +Bug No. 4. (Discovered by V.M. Zamansky.) 11/2/95 +========= +Bug: Reactions 277 and 278 (NH3 + H = NH2 + H2 and NH3 + OH = +NH2 + H2O) have negative values for E in the first release of +GRI-Mech 2.1, which are incorrect. They should be positive. + +Effect of the error: + +Only reaction 277 has a significantly large value of E, and the +ammonia kinetics is peripheral to the chemistry the mechanism is +intended to model. Recalculation of all targets and validation +experiments has been done with GRI-Mech 2.11 (completed Nov. 21, +1995). No significant changes from the results obtained using +GRI-Mech 2.1 were found. + +Fix: + +Use the revised mechanism GRI-Mech 2.11, which replaced the +previous version on Nov. 3, 1995. This makes E(277) = +9915. +kcal/mole/K and E(278) = +955. kcal/mole/K. + +---------------------------------------------------------------- + +Bug No. 3. (Discovered by David Underwood) 10/19/95 +========= +Bug: Reactions 204 and 205 (NNH --> N2 + H and NNH + M --> N2 + H + M +are not accepted by Chemkin. + +Cause: + +Chemkin notices that "M" is included on both sides of 205 and thus +some versions of the code consider the two reactions to be the same. +See Bug No. 1. + +Fix: + +Each of these 2 reaction records must be followed by a single +line containing the word "DUPLICATE" in order for this pair +of reactions to be accepted. + +---------------------------------------------------------------- + +Bug No. 2. (Discovered by V.M. Zamansky.) 1/95 +========= + +Bug: + +Chemkin refuses to accept the thermo.all file, returning the +error message "NO TLO, TMID, THIGH GIVEN FOR THERMO.ALL", at +least on the "PC" version of Chemkin. + +Cause: + +The 3 comment lines at the head of the thermo data file are not +recognized as such by all versions of Chemkin, in particular +by the "PC" version. + +Fix: Remove the first three lines. + +---------------------------------------------------------------- + +Bug No. 1. (Discovered by V.M. Zamansky.) 1/95 +========= +Bug: Reactions 166 and 167 (HCO + H20 --> H + CO + H2O and HCO + M --> H + + CO + M) are not accepted by Chemkin. + +Cause: + +Chemkin notices that H2O is included in "M" and rejects +the duplication, at least in the "PC" version of Chemkin. + +Fix: + +Each of these 2 reaction records must be followed by a single +line containing the word "DUPLICATE" in order for this pair +of reactions to be accepted. + + diff --git a/constant/gri-belhi/grimech30.cti b/constant/gri-belhi/grimech30.cti new file mode 100644 index 0000000..b406526 --- /dev/null +++ b/constant/gri-belhi/grimech30.cti @@ -0,0 +1,2042 @@ +""" + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="O H C N Ar E", + species="""H2 H O O2 OH H2O HO2 + H2O2 C CH CH2 CH2(S) CH3 CH4 + CO CO2 HCO CH2O CH2OH CH3O CH3OH + C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO + CH2CO HCCOH N NH NH2 NH3 NNH + NO NO2 N2O HNO CN HCN H2CN + HCNN HCNO HOCN HNCO NCO N2 AR + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name=u'H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 3500.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note=u'TPIS78') + +species(name=u'H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 3500.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note=u'L7/88') + +species(name=u'O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 3500.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note=u'L1/90') + +species(name=u'O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 3500.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note=u'TPIS89') + +species(name=u'OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06, + -3.88113333E-09, 1.36411470E-12, 3.61508056E+03, + -1.03925458E-01]), + NASA([1000.00, 3500.00], + [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, + -8.79461556E-11, 1.17412376E-14, 3.85865700E+03, + 4.47669610E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS78') + +species(name=u'H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 3500.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'L8/89') + +species(name=u'HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 3500.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note=u'L5/89') + +species(name=u'H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 3500.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note=u'L7/88') + +species(name=u'C', + atoms='C:1', + thermo=(NASA([200.00, 1000.00], + [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, + -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, + 4.53130848E+00]), + NASA([1000.00, 3500.00], + [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, + 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, + 4.80150373E+00])), + transport=gas_transport(geom='atom', + diam=3.298, + well_depth=71.4), + note=u'L11/88') + +species(name=u'CH', + atoms='H:1 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 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rot_relax=4.0), + note=u'And89') + +species(name=u'NH3', + atoms='H:3 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.28602740E+00, -4.66052300E-03, 2.17185130E-05, + -2.28088870E-08, 8.26380460E-12, -6.74172850E+03, + -6.25372770E-01]), + NASA([1000.00, 6000.00], + [ 2.63445210E+00, 5.66625600E-03, -1.72786760E-06, + 2.38671610E-10, -1.25787860E-14, -6.54469580E+03, + 6.56629280E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.92, + well_depth=481.0, + dipole=1.47, + rot_relax=10.0), + note=u'J6/77') + +species(name=u'NNH', + atoms='H:1 N:2', + thermo=(NASA([200.00, 1000.00], + [ 4.34469270E+00, -4.84970720E-03, 2.00594590E-05, + -2.17264640E-08, 7.94695390E-12, 2.87919730E+04, + 2.97794100E+00]), + NASA([1000.00, 6000.00], + [ 3.76675440E+00, 2.89150820E-03, -1.04166200E-06, + 1.68425940E-10, -1.00918960E-14, 2.86506970E+04, + 4.47050670E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.798, + well_depth=71.4, + rot_relax=1.0), + note=u'T07/93') + 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thermo=(NASA([200.00, 1000.00], + [ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05, + 9.68198060E-09, -2.93071820E-12, 8.74177440E+03, + 1.07579920E+01]), + NASA([1000.00, 6000.00], + [ 4.82307290E+00, 2.62702510E-03, -9.58508740E-07, + 1.60007120E-10, -9.77523030E-15, 8.07340480E+03, + -2.20172070E+00])), + transport=gas_transport(geom='linear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'L7/88') + +species(name=u'HNO', + atoms='H:1 O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05, + -1.71370940E-08, 5.54545730E-12, 1.15482970E+04, + 1.74984170E+00]), + NASA([1000.00, 6000.00], + [ 2.97925090E+00, 3.49440590E-03, -7.85497780E-07, + 5.74795940E-11, -1.93359160E-16, 1.17505820E+04, + 8.60637280E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.492, + well_depth=116.7, + rot_relax=1.0), + note=u'And93') + +species(name=u'CN', + atoms='C:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 3.61293510E+00, -9.55513270E-04, 2.14429770E-06, + -3.15163230E-10, -4.64303560E-13, 5.17083400E+04, + 3.98049950E+00]), + NASA([1000.00, 6000.00], + [ 3.74598050E+00, 4.34507750E-05, 2.97059840E-07, + -6.86518060E-11, 4.41341730E-15, 5.15361880E+04, + 2.78676010E+00])), + transport=gas_transport(geom='linear', + diam=3.856, + well_depth=75.0, + rot_relax=1.0), + note=u'HBH92') + +species(name=u'HCN', + atoms='H:1 C:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 2.25898860E+00, 1.00511700E-02, -1.33517630E-05, + 1.00923490E-08, -3.00890280E-12, 1.47126330E+04, + 8.91644190E+00]), + NASA([1000.00, 6000.00], + [ 3.80223920E+00, 3.14642280E-03, -1.06321850E-06, + 1.66197570E-10, -9.79975700E-15, 1.44072920E+04, + 1.57546010E+00])), + transport=gas_transport(geom='linear', + diam=3.63, + well_depth=569.0, + rot_relax=1.0), + note=u'GRI/98') + +species(name=u'H2CN', + atoms='H:2 C:1 N:1', + thermo=(NASA([300.00, 1000.00], + [ 2.85166100E+00, 5.69523310E-03, 1.07114000E-06, + -1.62261200E-09, -2.35110810E-13, 2.86378200E+04, + 8.99275110E+00]), + NASA([1000.00, 4000.00], + [ 5.20970300E+00, 2.96929110E-03, -2.85558910E-07, + -1.63555000E-10, 3.04325890E-14, 2.76771090E+04, + -4.44447800E+00])), + transport=gas_transport(geom='linear', + diam=3.63, + well_depth=569.0, + rot_relax=1.0), + note=u'41687') + +species(name=u'HCNN', + atoms='H:1 C:1 N:2', + thermo=(NASA([300.00, 1000.00], + [ 2.52431940E+00, 1.59606190E-02, -1.88163540E-05, + 1.21255400E-08, -3.23573780E-12, 5.42619840E+04, + 1.16758700E+01]), + NASA([1000.00, 5000.00], + [ 5.89463620E+00, 3.98959590E-03, -1.59823800E-06, + 2.92493950E-10, -2.00946860E-14, 5.34529410E+04, + -5.10305020E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.5, + well_depth=150.0, + rot_relax=1.0), + note=u'SRI/94') + +species(name=u'HCNO', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1382.00], + [ 2.64727989E+00, 1.27505342E-02, -1.04794236E-05, + 4.41432836E-09, -7.57521466E-13, 1.92990252E+04, + 1.07332972E+01]), + NASA([1382.00, 5000.00], + [ 6.59860456E+00, 3.02778626E-03, -1.07704346E-06, + 1.71666528E-10, -1.01439391E-14, 1.79661339E+04, + -1.03306599E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'HOCN', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1368.00], + [ 3.78604952E+00, 6.88667922E-03, -3.21487864E-06, + 5.17195767E-10, 1.19360788E-14, -2.82698400E+03, + 5.63292162E+00]), + NASA([1368.00, 5000.00], + [ 5.89784885E+00, 3.16789393E-03, -1.11801064E-06, + 1.77243144E-10, -1.04339177E-14, -3.70653331E+03, + -6.18167825E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'HNCO', + atoms='H:1 C:1 O:1 N:1', + thermo=(NASA([300.00, 1478.00], + [ 3.63096317E+00, 7.30282357E-03, -2.28050003E-06, + -6.61271298E-10, 3.62235752E-13, -1.55873636E+04, + 6.19457727E+00]), + NASA([1478.00, 5000.00], + [ 6.22395134E+00, 3.17864004E-03, -1.09378755E-06, + 1.70735163E-10, -9.95021955E-15, -1.66599344E+04, + -8.38224741E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'BDEA94') + +species(name=u'NCO', + atoms='C:1 O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 2.82693080E+00, 8.80516880E-03, -8.38661340E-06, + 4.80169640E-09, -1.33135950E-12, 1.46824770E+04, + 9.55046460E+00]), + NASA([1000.00, 6000.00], + [ 5.15218450E+00, 2.30517610E-03, -8.80331530E-07, + 1.47890980E-10, -9.09779960E-15, 1.40041230E+04, + -2.54426600E+00])), + transport=gas_transport(geom='linear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'EA93') + +species(name=u'N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, + 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, + 3.95037200E+00]), + NASA([1000.00, 5000.00], + [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, + 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, + 5.98052800E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note=u'121286') + +species(name=u'AR', + atoms='Ar:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.5), + note=u'120186') + +species(name=u'C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.05155180E+00, 2.59919800E-02, 2.38005400E-06, + -1.96095690E-08, 9.37324700E-12, 1.06318630E+04, + 2.11225590E+01]), + NASA([1000.00, 5000.00], + [ 7.70269870E+00, 1.60442030E-02, -5.28332200E-06, + 7.62985900E-10, -3.93922840E-14, 8.29843360E+03, + -1.54801800E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note=u'L9/84') + +species(name=u'C3H8', + atoms='H:8 C:3', + thermo=(NASA([300.00, 1000.00], + [ 9.33553810E-01, 2.64245790E-02, 6.10597270E-06, + -2.19774990E-08, 9.51492530E-12, -1.39585200E+04, + 1.92016910E+01]), + NASA([1000.00, 5000.00], + [ 7.53413680E+00, 1.88722390E-02, -6.27184910E-06, + 9.14756490E-10, -4.78380690E-14, -1.64675160E+04, + -1.78923490E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note=u'L4/85') + +species(name=u'CH2CHO', + atoms='H:3 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06, + -7.15858300E-09, 2.86738500E-12, 1.52147660E+03, + 9.55829000E+00]), + NASA([1000.00, 5000.00], + [ 5.97567000E+00, 8.13059100E-03, -2.74362400E-06, + 4.07030400E-10, -2.17601700E-14, 4.90321800E+02, + -5.04525100E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'SAND86') + +species(name=u'CH3CHO', + atoms='H:4 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 6000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'HCO+', + atoms='H:1 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, + 2.11893880E-10, -1.37041500E-14, 9.88840780E+04, + 2.07861357E+00]), + NASA([1000.00, 5000.00], + [ 2.47397360E+00, 8.67155900E-03, -1.00315000E-05, + 6.71705270E-09, -1.78726740E-12, 9.91466080E+04, + 8.17571187E+00])), + transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'H3O+', + atoms='H:3 E:-1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, + 2.73577439E-10, -1.54093985E-14, 7.09729113E+04, + 7.45850779E+00]), + NASA([1000.00, 6000.00], + [ 3.79295270E+00, -9.10854000E-04, 1.16363549E-05, + -1.21364887E-08, 4.26159663E-12, 7.07512401E+04, + 1.47156856E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'SAND86') + +species(name=u'E-', + atoms='E:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01])), + transport=gas_transport(geom='atom', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], + efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0') + +# Reaction 2 +three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 3 +reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) + +# Reaction 4 +reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 5 +reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) + +# Reaction 6 +reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0]) + +# Reaction 7 +reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0]) + +# Reaction 8 +reaction('O + CH2(S) <=> H2 + CO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 9 +reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 10 +reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) + +# Reaction 11 +reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) + +# Reaction 12 +falloff_reaction('O + CO (+ M) <=> CO2 (+ M)', + kf=[1.800000e+10, 0.0, 2385.0], + kf0=[6.020000e+14, 0.0, 3000.0], + efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0') + +# Reaction 13 +reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 15 +reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0]) + +# Reaction 16 +reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 17 +reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 18 +reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0]) + +# Reaction 19 +reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0]) + +# Reaction 20 +reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 21 +reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0]) + +# Reaction 22 +reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0]) + +# Reaction 23 +reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0]) + +# Reaction 24 +reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 25 +reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0]) + +# Reaction 26 +reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0]) + +# Reaction 27 +reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0]) + +# Reaction 28 +reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 29 +reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0]) + +# Reaction 30 +reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) + +# Reaction 31 +reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0]) + +# Reaction 32 +reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) + +# Reaction 33 +three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0') + +# Reaction 34 +reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) + +# Reaction 35 +reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) + +# Reaction 36 +reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0]) + +# Reaction 37 +reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) + +# Reaction 38 +reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) + +# Reaction 39 +three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], + efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0') + +# Reaction 40 +reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) + +# Reaction 41 +reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) + +# Reaction 42 +reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) + +# Reaction 43 +three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') + +# Reaction 44 +reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) + +# Reaction 45 +reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) + +# Reaction 46 +reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) + +# Reaction 47 +reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) + +# Reaction 48 +reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) + +# Reaction 49 +reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0]) + +# Reaction 50 +falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', + kf=[6.000000e+14, 0.0, 0.0], + kf0=[1.040000e+26, -2.76, 1600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) + +# Reaction 51 +reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 52 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.390000e+16, -0.534, 536.0], + kf0=[2.620000e+33, -4.76, 2440.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 53 +reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) + +# Reaction 54 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[2.470000e+24, -2.57, 425.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 55 +reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0]) + +# Reaction 56 +falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) + +# Reaction 57 +falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)', + kf=[5.400000e+11, 0.454, 2600.0], + kf0=[2.200000e+30, -4.8, 5560.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) + +# Reaction 58 +reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) + +# Reaction 59 +falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)', + kf=[1.055000e+12, 0.5, 86.0], + kf0=[4.360000e+31, -4.65, 5080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 60 +reaction('H + CH2OH <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 61 +reaction('H + CH2OH <=> OH + CH3', [1.650000e+11, 0.65, -284.0]) + +# Reaction 62 +reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0]) + +# Reaction 63 +falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)', + kf=[2.430000e+12, 0.515, 50.0], + kf0=[4.660000e+41, -7.44, 14080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 64 +reaction('H + CH3O <=> H + CH2OH', [4.150000e+07, 1.63, 1924.0]) + +# Reaction 65 +reaction('H + CH3O <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('H + CH3O <=> OH + CH3', [1.500000e+12, 0.5, -110.0]) + +# Reaction 67 +reaction('H + CH3O <=> CH2(S) + H2O', [2.620000e+14, -0.23, 1070.0]) + +# Reaction 68 +reaction('H + CH3OH <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) + +# Reaction 69 +reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) + +# Reaction 70 +falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', + kf=[1.000000e+17, -1.0, 0.0], + kf0=[3.750000e+33, -4.8, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) + +# Reaction 71 +falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)', + kf=[5.600000e+12, 0.0, 2400.0], + kf0=[3.800000e+40, -7.27, 7220.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0)) + +# Reaction 72 +falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) + +# Reaction 73 +reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 74 +falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)', + kf=[5.400000e+11, 0.454, 1820.0], + kf0=[6.000000e+41, -7.62, 6970.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0)) + +# Reaction 75 +reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0]) + +# Reaction 76 +falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', + kf=[5.210000e+17, -0.99, 1580.0], + kf0=[1.990000e+41, -7.08, 6685.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 77 +reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0]) + +# Reaction 78 +reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) + +# Reaction 79 +reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 80 +reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) + +# Reaction 81 +reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0]) + +# Reaction 82 +reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 83 +falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84350.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) + +# Reaction 84 +reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) + +# Reaction 85 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[7.400000e+13, -0.37, 0.0], + kf0=[2.300000e+18, -0.9, -1700.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) + +# Reaction 86 +reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) + +# Reaction 87 +reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], + options='duplicate') + +# Reaction 88 +reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], + options='duplicate') + +# Reaction 89 +reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0], + options='duplicate') + +# Reaction 90 +reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 91 +reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 92 +reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 93 +reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) + +# Reaction 94 +reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 95 +falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)', + kf=[2.790000e+18, -1.43, 1330.0], + kf0=[4.000000e+36, -5.92, 3140.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) + +# Reaction 96 +reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) + +# Reaction 97 +reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0]) + +# Reaction 98 +reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) + +# Reaction 99 +reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0]) + +# Reaction 100 +reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 101 +reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) + +# Reaction 102 +reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 103 +reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 104 +reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) + +# Reaction 105 +reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) + +# Reaction 106 +reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 107 +reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0]) + +# Reaction 108 +reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0]) + +# Reaction 109 +reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) + +# Reaction 110 +reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) + +# Reaction 111 +reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 112 +reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) + +# Reaction 113 +reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) + +# Reaction 114 +reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) + +# Reaction 115 +reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], + options='duplicate') + +# Reaction 116 +reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0], + options='duplicate') + +# Reaction 117 +reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 118 +reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0]) + +# Reaction 119 +reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0]) + +# Reaction 120 +reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0]) + +# Reaction 121 +reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0]) + +# Reaction 122 +reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0]) + +# Reaction 123 +reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 124 +reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 125 +reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0]) + +# Reaction 126 +reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0]) + +# Reaction 127 +reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0]) + +# Reaction 128 +reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 129 +reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 130 +reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0]) + +# Reaction 131 +falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', + kf=[5.000000e+13, 0.0, 0.0], + kf0=[2.690000e+28, -3.74, 1936.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) + +# Reaction 132 +reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0]) + +# Reaction 133 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) + +# Reaction 134 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 135 +reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0]) + +# Reaction 136 +reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) + +# Reaction 137 +reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0]) + +# Reaction 138 +reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0]) + +# Reaction 139 +reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) + +# Reaction 140 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.5, 4510.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) + +# Reaction 141 +reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 142 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) + +# Reaction 143 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) + +# Reaction 144 +reaction('CH2(S) + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) + +# Reaction 145 +reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 147 +falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', + kf=[4.820000e+17, -1.16, 1145.0], + kf0=[1.880000e+38, -6.36, 5040.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) + +# Reaction 148 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0]) + +# Reaction 150 +reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0]) + +# Reaction 151 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) + +# Reaction 153 +reaction('CH2(S) + CO2 <=> CO + CH2O', [1.400000e+13, 0.0, 0.0]) + +# Reaction 154 +reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0]) + +# Reaction 155 +reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0]) + +# Reaction 156 +reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0]) + +# Reaction 157 +reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) + +# Reaction 158 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[6.770000e+16, -1.18, 654.0], + kf0=[3.400000e+41, -7.03, 2762.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0)) + +# Reaction 159 +reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0]) + +# Reaction 160 +reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0]) + +# Reaction 161 +reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0]) + +# Reaction 162 +reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) + +# Reaction 163 +reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) + +# Reaction 164 +reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) + +# Reaction 165 +reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) + +# Reaction 166 +reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0]) + +# Reaction 167 +three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0') + +# Reaction 168 +reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) + +# Reaction 169 +reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0]) + +# Reaction 170 +reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0]) + +# Reaction 171 +reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0]) + +# Reaction 172 +reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0]) + +# Reaction 173 +reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) + +# Reaction 174 +falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', + kf=[8.000000e+12, 0.44, 86770.0], + kf0=[1.580000e+51, -9.3, 97800.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) + +# Reaction 175 +reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0]) + +# Reaction 176 +reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0]) + +# Reaction 177 +reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 178 +reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0]) + +# Reaction 179 +reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) + +# Reaction 180 +reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0]) + +# Reaction 181 +reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0]) + +# Reaction 182 +reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0]) + +# Reaction 183 +reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0]) + +# Reaction 184 +reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) + +# Reaction 185 +falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', + kf=[7.910000e+10, 0.0, 56020.0], + kf0=[6.370000e+14, 0.0, 56640.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0') + +# Reaction 186 +reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) + +# Reaction 187 +three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 188 +reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) + +# Reaction 189 +reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0]) + +# Reaction 190 +reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 191 +reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0]) + +# Reaction 192 +reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0]) + +# Reaction 194 +reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0]) + +# Reaction 195 +reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0]) + +# Reaction 196 +reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0]) + +# Reaction 197 +reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0]) + +# Reaction 198 +reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) + +# Reaction 199 +reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0]) + +# Reaction 200 +reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0]) + +# Reaction 201 +reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0]) + +# Reaction 202 +reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0]) + +# Reaction 203 +reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0]) + +# Reaction 204 +reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) + +# Reaction 205 +three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 206 +reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 207 +reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 208 +reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0]) + +# Reaction 209 +reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 210 +reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 211 +reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 212 +three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 213 +reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) + +# Reaction 214 +reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0]) + +# Reaction 215 +reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0]) + +# Reaction 216 +reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0]) + +# Reaction 217 +reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) + +# Reaction 218 +reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 219 +reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0]) + +# Reaction 220 +reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0]) + +# Reaction 221 +reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0]) + +# Reaction 222 +reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0]) + +# Reaction 223 +reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0]) + +# Reaction 224 +reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0]) + +# Reaction 225 +reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 226 +reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) + +# Reaction 227 +three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 228 +reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) + +# Reaction 229 +reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) + +# Reaction 230 +three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 231 +reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) + +# Reaction 232 +reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0]) + +# Reaction 233 +reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0]) + +# Reaction 234 +reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0]) + +# Reaction 235 +reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0]) + +# Reaction 236 +reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) + +# Reaction 237 +falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)', + kf=[3.300000e+13, 0.0, 0.0], + kf0=[1.400000e+26, -3.4, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 238 +reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) + +# Reaction 239 +reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0]) + +# Reaction 240 +reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) + +# Reaction 241 +falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)', + kf=[3.100000e+12, 0.15, 0.0], + kf0=[1.300000e+25, -3.16, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0)) + +# Reaction 242 +reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0]) + +# Reaction 243 +reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0]) + +# Reaction 244 +reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0]) + +# Reaction 245 +reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0]) + +# Reaction 246 +reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0]) + +# Reaction 247 +reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0]) + +# Reaction 248 +reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0]) + +# Reaction 249 +reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 250 +reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 251 +reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 252 +reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 253 +reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 254 +reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 255 +reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0]) + +# Reaction 256 +reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0]) + +# Reaction 257 +reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0]) + +# Reaction 258 +reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0]) + +# Reaction 259 +reaction('HCNN + O2 <=> O + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 260 +reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 261 +reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 262 +reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0]) + +# Reaction 263 +reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0]) + +# Reaction 264 +reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0]) + +# Reaction 265 +reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0]) + +# Reaction 266 +reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0]) + +# Reaction 267 +reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0]) + +# Reaction 268 +reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) + +# Reaction 269 +three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 270 +reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) + +# Reaction 271 +reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0]) + +# Reaction 272 +reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0]) + +# Reaction 273 +reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0]) + +# Reaction 274 +reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 275 +reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0]) + +# Reaction 276 +reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0]) + +# Reaction 277 +reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0]) + +# Reaction 278 +reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0]) + +# Reaction 279 +reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) + +# Reaction 280 +reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0]) + +# Reaction 281 +reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0]) + +# Reaction 282 +reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0]) + +# Reaction 283 +reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0]) + +# Reaction 284 +reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) + +# Reaction 285 +reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0]) + +# Reaction 286 +reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0]) + +# Reaction 287 +reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], + options='duplicate') + +# Reaction 288 +reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) + +# Reaction 289 +falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', + kf=[1.970000e+12, 0.43, -370.0], + kf0=[4.820000e+25, -2.8, 590.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) + +# Reaction 290 +reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0]) + +# Reaction 291 +reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0]) + +# Reaction 292 +reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) + +# Reaction 293 +reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0]) + +# Reaction 294 +reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0]) + +# Reaction 295 +reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0]) + +# Reaction 296 +reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 297 +reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 298 +reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 299 +reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 300 +reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 301 +reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0]) + +# Reaction 302 +reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0]) + +# Reaction 303 +reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0]) + +# Reaction 304 +falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', + kf=[4.865000e+11, 0.422, -1755.0], + kf0=[1.012000e+42, -7.63, 3854.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) + +# Reaction 305 +reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0]) + +# Reaction 306 +reaction('O2 + CH2CHO => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0]) + +# Reaction 307 +reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) + +# Reaction 308 +reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) + +# Reaction 309 +reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) + +# Reaction 310 +reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) + +# Reaction 311 +reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) + +# Reaction 312 +falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', + kf=[9.430000e+12, 0.0, 0.0], + kf0=[2.710000e+74, -16.82, 13065.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0)) + +# Reaction 313 +reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0]) + +# Reaction 314 +reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0]) + +# Reaction 315 +reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0]) + +# Reaction 316 +reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0]) + +# Reaction 317 +reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) + +# Reaction 318 +falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)', + kf=[2.550000e+06, 1.6, 5700.0], + kf0=[3.000000e+63, -14.6, 18170.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) + +# Reaction 319 +reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0]) + +# Reaction 320 +falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[4.420000e+61, -13.545, 11357.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) + +# Reaction 321 +reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0]) + +# Reaction 322 +reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0]) + +# Reaction 323 +reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0]) + +# Reaction 324 +reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 325 +reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) + +# Reaction 326 +reaction('CH + O <=> HCO+ + E-', [2.512000e+11, 0.0, 1701.24]) + +# Reaction 327 +reaction('HCO+ + H2O <=> CO + H3O+', [1.000000e+16, -0.0897, 0.0]) + +# Reaction 328 +reaction('H3O+ + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) diff --git a/constant/gri-belhi/grimech30.dat b/constant/gri-belhi/grimech30.dat new file mode 100644 index 0000000..4818e22 --- /dev/null +++ b/constant/gri-belhi/grimech30.dat @@ -0,0 +1,452 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR E +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +CH+O<=>HCO+ + E- 2.512E+11 0 1.70124E3 +HCO+ +H2O<=>CO+H3O+ 1.000E+16 -0.0897 0 +H3O+ +E-<=>H2O+H 1.440E+17 0 0 +END diff --git a/constant/gri-belhi/grimech30.foam b/constant/gri-belhi/grimech30.foam new file mode 100644 index 0000000..f84452d --- /dev/null +++ b/constant/gri-belhi/grimech30.foam @@ -0,0 +1,5729 @@ +species +56 +( +H2 +H +O +O2 +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CH4 +CO +CO2 +HCO +CH2O +CH2OH +CH3O +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +HCO+ +H3O+ +E- +) +; + +reactions +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +56 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.83) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-1 + { + type reversiblethirdBodyArrheniusReaction; + reaction "O + H = OH"; + A 5e+11; + beta -1; + Ta 0; + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "O + H2 = H + OH"; + A 38.7; + beta 2.7; + Ta 3149.98; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "O + HO2 = OH + O2"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-4 + { + type reversibleArrheniusReaction; + reaction "O + H2O2 = OH + HO2"; + A 9630; + beta 2; + Ta 2012.76; + } + un-named-reaction-5 + { + type reversibleArrheniusReaction; + reaction "O + CH = H + CO"; + A 5.7e+10; + beta 0; + Ta 0; + } + un-named-reaction-6 + { + type reversibleArrheniusReaction; + reaction "O + CH2 = H + HCO"; + A 8e+10; + beta 0; + Ta 0; + } + un-named-reaction-7 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H2 + CO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-8 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H + HCO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-9 + { + type reversibleArrheniusReaction; + reaction "O + CH3 = H + CH2O"; + A 5.06e+10; + beta 0; + Ta 0; + } + un-named-reaction-10 + { + type reversibleArrheniusReaction; + reaction "O + CH4 = OH + CH3"; + A 1.02e+06; + beta 1.5; + Ta 4327.44; + } + un-named-reaction-11 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "O + CO = CO2"; + k0 + { + A 6.02e+08; + beta 0; + Ta 1509.57; + } + kInf + { + A 1.8e+07; + beta 0; + Ta 1200.11; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 6) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 3.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.5) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-12 + { + type reversibleArrheniusReaction; + reaction "O + HCO = OH + CO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-13 + { + type reversibleArrheniusReaction; + reaction "O + HCO = H + CO2"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-14 + { + type reversibleArrheniusReaction; + reaction "O + CH2O = OH + HCO"; + A 3.9e+10; + beta 0; + Ta 1781.3; + } + un-named-reaction-15 + { + type reversibleArrheniusReaction; + reaction "O + CH2OH = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-16 + { + type reversibleArrheniusReaction; + reaction "O + CH3O = OH + CH2O"; + A 1e+10; + beta 0; + Ta 0; + } + un-named-reaction-17 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH2OH"; + A 388; + beta 2.5; + Ta 1559.89; + } + un-named-reaction-18 + { + type reversibleArrheniusReaction; + reaction "O + CH3OH = OH + CH3O"; + A 130; + beta 2.5; + Ta 2515.96; + } + un-named-reaction-19 + { + type reversibleArrheniusReaction; + 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reaction "CH2(S) + C2H6 = CH3 + C2H5"; + A 4e+10; + beta 0; + Ta -276.755; + } + un-named-reaction-154 + { + type reversibleArrheniusReaction; + reaction "CH3 + O2 = O + CH3O"; + A 3.56e+10; + beta 0; + Ta 15337.3; + } + un-named-reaction-155 + { + type reversibleArrheniusReaction; + reaction "CH3 + O2 = OH + CH2O"; + A 2.31e+09; + beta 0; + Ta 10222.3; + } + un-named-reaction-156 + { + type reversibleArrheniusReaction; + reaction "CH3 + H2O2 = HO2 + CH4"; + A 24.5; + beta 2.47; + Ta 2606.53; + } + un-named-reaction-157 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "2CH3 = C2H6"; + k0 + { + A 3.4e+35; + beta -7.03; + Ta 1389.81; + } + kInf + { + A 6.77e+13; + beta -1.18; + Ta 329.087; + } + F + { + alpha 0.619; + Tsss 73.2; + Ts 1180; + Tss 9999; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) 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un-named-reaction-264 + { + type reversibleArrheniusReaction; + reaction "HNCO + H = NH2 + CO"; + A 22500; + beta 1.7; + Ta 1912.13; + } + un-named-reaction-265 + { + type reversibleArrheniusReaction; + reaction "HNCO + H = H2 + NCO"; + A 105; + beta 2.5; + Ta 6692.44; + } + un-named-reaction-266 + { + type reversibleArrheniusReaction; + reaction "HNCO + OH = NCO + H2O"; + A 33000; + beta 1.5; + Ta 1811.49; + } + un-named-reaction-267 + { + type reversibleArrheniusReaction; + reaction "HNCO + OH = NH2 + CO2"; + A 3300; + beta 1.5; + Ta 1811.49; + } + un-named-reaction-268 + { + type reversiblethirdBodyArrheniusReaction; + reaction "HNCO = NH + CO"; + A 1.18e+13; + beta 0; + Ta 42630.4; + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + un-named-reaction-269 + { + type reversibleArrheniusReaction; + reaction "HCNO + H = H + HNCO"; + A 2.1e+12; + beta -0.69; + Ta 1434.1; + } + un-named-reaction-270 + { + type reversibleArrheniusReaction; + reaction "HCNO + H = OH + HCN"; + A 2.7e+08; + beta 0.18; + Ta 1066.77; + } + un-named-reaction-271 + { + type reversibleArrheniusReaction; + reaction "HCNO + H = NH2 + CO"; + A 1.7e+11; + beta -0.75; + Ta 1454.22; + } + un-named-reaction-272 + { + type reversibleArrheniusReaction; + reaction "HOCN + H = H + HNCO"; + A 20000; + beta 2; + Ta 1006.38; + } + un-named-reaction-273 + { + type reversibleArrheniusReaction; + reaction "HCCO + NO = HCNO + CO"; + A 9e+09; + beta 0; + Ta 0; + } + un-named-reaction-274 + { + type reversibleArrheniusReaction; + reaction "CH3 + N = H2CN + H"; + A 6.1e+11; + beta -0.31; + Ta 145.925; + } + un-named-reaction-275 + { + type reversibleArrheniusReaction; + reaction "CH3 + N = HCN + H2"; + A 3.7e+09; + beta 0.15; + Ta -45.2872; + } + un-named-reaction-276 + { + type reversibleArrheniusReaction; + reaction "NH3 + H = NH2 + H2"; + A 540; + beta 2.4; + Ta 4989.14; + } + un-named-reaction-277 + { + type reversibleArrheniusReaction; + reaction "NH3 + OH = NH2 + H2O"; + A 50000; + beta 1.6; + Ta 480.548; + } + un-named-reaction-278 + { + type reversibleArrheniusReaction; + reaction "NH3 + O = NH2 + OH"; + A 9400; + beta 1.94; + Ta 3250.62; + } + un-named-reaction-279 + { + type reversibleArrheniusReaction; + reaction "NH + CO2 = HNO + CO"; + A 1e+10; + beta 0; + Ta 7220.79; + } + un-named-reaction-280 + { + type reversibleArrheniusReaction; + reaction "CN + NO2 = NCO + NO"; + A 6.16e+12; + beta -0.752; + Ta 173.601; + } + un-named-reaction-281 + { + type reversibleArrheniusReaction; + reaction "NCO + NO2 = N2O + CO2"; + A 3.25e+09; + beta 0; + Ta -354.75; + } + un-named-reaction-282 + { + type reversibleArrheniusReaction; + reaction "N + CO2 = NO + CO"; + A 3e+09; + beta 0; + Ta 5686.06; + } + un-named-reaction-283 + { + type irreversibleArrheniusReaction; + reaction "O + CH3 = H + H2 + CO"; + A 3.37e+10; + beta 0; + Ta 0; + } + un-named-reaction-284 + { + type reversibleArrheniusReaction; + reaction "O + C2H4 = H + CH2CHO"; + A 6700; + beta 1.83; + Ta 110.702; + } + un-named-reaction-285 + { + type reversibleArrheniusReaction; + reaction "O + C2H5 = H + CH3CHO"; + A 1.096e+11; + beta 0; + Ta 0; + } + un-named-reaction-286 + { + type reversibleArrheniusReaction; + reaction "OH + HO2 = O2 + H2O"; + A 5e+12; + beta 0; + Ta 8720.3; + } + un-named-reaction-287 + { + type irreversibleArrheniusReaction; + reaction "OH + CH3 = H2 + CH2O"; + A 8e+06; + beta 0.5; + Ta -883.101; + } + un-named-reaction-288 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH + H2 = CH3"; + k0 + { + A 4.82e+19; + beta -2.8; + Ta 296.883; + } + kInf + { + A 1.97e+09; + beta 0.43; + Ta -186.181; + } + F + { + alpha 0.578; + Tsss 122; + Ts 2535; + Tss 9365; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-289 + { + type irreversibleArrheniusReaction; + reaction "CH2 + O2 = 2H + CO2"; + A 5.8e+09; + beta 0; + Ta 754.787; + } + un-named-reaction-290 + { + type reversibleArrheniusReaction; + reaction "CH2 + O2 = O + CH2O"; + A 2.4e+09; + beta 0; + Ta 754.787; + } + un-named-reaction-291 + { + type irreversibleArrheniusReaction; + reaction "CH2 + CH2 = 2H + C2H2"; + A 2e+11; + beta 0; + Ta 5529.57; + } + un-named-reaction-292 + { + type irreversibleArrheniusReaction; + reaction "CH2(S) + H2O = H2 + CH2O"; + A 6.82e+07; + beta 0.25; + Ta -470.484; + } + un-named-reaction-293 + { + type reversibleArrheniusReaction; + reaction "C2H3 + O2 = O + CH2CHO"; + A 3.03e+08; + beta 0.29; + Ta 5.5351; + } + un-named-reaction-294 + { + type reversibleArrheniusReaction; + reaction "C2H3 + O2 = HO2 + C2H2"; + A 1337; + beta 1.61; + Ta -193.225; + } + un-named-reaction-295 + { + type reversibleArrheniusReaction; + reaction "O + CH3CHO = OH + CH2CHO"; + A 2.92e+09; + beta 0; + Ta 909.77; + } + un-named-reaction-296 + { + type irreversibleArrheniusReaction; + reaction "O + CH3CHO = OH + CH3 + CO"; + A 2.92e+09; + beta 0; + Ta 909.77; + } + un-named-reaction-297 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH3CHO = HO2 + CH3 + CO"; + A 3.01e+10; + beta 0; + Ta 19699.9; + } + un-named-reaction-298 + { + type reversibleArrheniusReaction; + reaction "H + CH3CHO = CH2CHO + H2"; + A 2.05e+06; + beta 1.16; + Ta 1210.17; + } + un-named-reaction-299 + { + type irreversibleArrheniusReaction; + reaction "H + CH3CHO = CH3 + H2 + CO"; + A 2.05e+06; + beta 1.16; + Ta 1210.17; + } + un-named-reaction-300 + { + type irreversibleArrheniusReaction; + reaction "OH + CH3CHO = CH3 + H2O + CO"; + A 2.343e+07; + beta 0.73; + Ta -560.052; + } + un-named-reaction-301 + { + type irreversibleArrheniusReaction; + reaction "HO2 + CH3CHO = CH3 + H2O2 + CO"; + A 3.01e+09; + beta 0; + Ta 5999.55; + } + un-named-reaction-302 + { + type irreversibleArrheniusReaction; + reaction "CH3 + CH3CHO = CH3 + CH4 + CO"; + A 2720; + beta 1.77; + Ta 2978.89; + } + un-named-reaction-303 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + CH2CO = CH2CHO"; + k0 + { + A 1.012e+36; + beta -7.63; + Ta 1939.3; + } + kInf + { + A 4.865e+08; + beta 0.422; + Ta -883.101; + } + F + { + alpha 0.465; + Tsss 201; + Ts 1773; + Tss 5333; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-304 + { + type irreversibleArrheniusReaction; + reaction "O + CH2CHO = H + CH2 + CO2"; + A 1.5e+11; + beta 0; + Ta 0; + } + un-named-reaction-305 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + CO + CH2O"; + A 1.81e+07; + beta 0; + Ta 0; + } + un-named-reaction-306 + { + type irreversibleArrheniusReaction; + reaction "O2 + CH2CHO = OH + 2HCO"; + A 2.35e+07; + beta 0; + Ta 0; + } + un-named-reaction-307 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH3 + HCO"; + A 2.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-308 + { + type reversibleArrheniusReaction; + reaction "H + CH2CHO = CH2CO + H2"; + A 1.1e+10; + beta 0; + Ta 0; + } + un-named-reaction-309 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = H2O + CH2CO"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-310 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = HCO + CH2OH"; + A 3.01e+10; + beta 0; + Ta 0; + } + un-named-reaction-311 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H5 = C3H8"; + k0 + { + A 2.71e+68; + beta -16.82; + Ta 6574.19; + } + kInf + { + A 9.43e+09; + beta 0; + Ta 0; + } + F + { + alpha 0.1527; + Tsss 291; + Ts 2742; + Tss 7748; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-312 + { + type reversibleArrheniusReaction; + reaction "O + C3H8 = OH + C3H7"; + A 193; + beta 2.68; + Ta 1869.86; + } + un-named-reaction-313 + { + type reversibleArrheniusReaction; + reaction "H + C3H8 = C3H7 + H2"; + A 1320; + beta 2.54; + Ta 3399.56; + } + un-named-reaction-314 + { + type reversibleArrheniusReaction; + reaction "OH + C3H8 = C3H7 + H2O"; + A 31600; + beta 1.8; + Ta 469.981; + } + un-named-reaction-315 + { + type reversibleArrheniusReaction; + reaction "C3H7 + H2O2 = HO2 + C3H8"; + A 0.378; + beta 2.72; + Ta 754.787; + } + un-named-reaction-316 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H8 = C3H7 + CH4"; + A 0.000903; + beta 3.65; + Ta 3599.83; + } + un-named-reaction-317 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H4 = C3H7"; + k0 + { + A 3e+57; + beta -14.6; + Ta 9142.98; + } + kInf + { + A 2550; + beta 1.6; + Ta 2868.19; + } + F + { + alpha 0.1894; + Tsss 277; + Ts 8748; + Tss 7891; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-318 + { + type reversibleArrheniusReaction; + reaction "O + C3H7 = C2H5 + CH2O"; + A 9.64e+10; + beta 0; + Ta 0; + } + un-named-reaction-319 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + C3H7 = C3H8"; + k0 + { + A 4.42e+55; + beta -13.545; + Ta 5714.74; + } + kInf + { + A 3.613e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.315; + Tsss 369; + Ts 3285; + Tss 6667; + } + thirdBodyEfficiencies + { + coeffs +56 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +) +; + } + } + un-named-reaction-320 + { + type reversibleArrheniusReaction; + reaction "H + C3H7 = CH3 + C2H5"; + A 4060; + beta 2.19; + Ta 447.84; + } + un-named-reaction-321 + { + type reversibleArrheniusReaction; + reaction "OH + C3H7 = C2H5 + CH2OH"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-322 + { + type reversibleArrheniusReaction; + reaction "HO2 + C3H7 = O2 + C3H8"; + A 2.55e+07; + beta 0.255; + Ta -474.509; + } + un-named-reaction-323 + { + type irreversibleArrheniusReaction; + reaction "HO2 + C3H7 = OH + C2H5 + CH2O"; + A 2.41e+10; + beta 0; + Ta 0; + } + un-named-reaction-324 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H7 = 2C2H5"; + A 1.927e+10; + beta -0.32; + Ta 0; + } + un-named-reaction-325 + { + type reversibleArrheniusReaction; + reaction "CH + O = HCO+ + E-"; + A 2.512e+08; + beta 0; + Ta 856.049; + } + un-named-reaction-326 + { + type reversibleArrheniusReaction; + reaction "HCO+ + H2O = CO + H3O+"; + A 1e+13; + beta -0.0897; + Ta 0; + } + un-named-reaction-327 + { + type reversibleArrheniusReaction; + reaction "H3O+ + E- = H2O + H"; + A 1.144e+14; + beta 0; + Ta 0; + } +} diff --git a/constant/gri-belhi/readme30.dat b/constant/gri-belhi/readme30.dat new file mode 100644 index 0000000..4d809e5 --- /dev/null +++ b/constant/gri-belhi/readme30.dat @@ -0,0 +1,271 @@ +The information in this document can also be accessed on the World Wide Web +at http://www.me.berkeley.edu/gri_mech/ + + or through the Gas Research Institute GRINet home page at + http://www.gri.org +point to the 'Basic Research' button, and then to 'GRI-Mech' + +At this Web location you can also view results of validation tests, directly +load the GRI_Mech files, and check on any late-breaking news available. + +Files in this directory: + +README30.DAT This file. + +GRIMECH30.DAT A reaction mechanism and rate coefficient file, in Chemkin + format, describing 276 reactions of 49 species. It includes + reactions of nitrogen-containing species relevant to the NOx + chemistry of natural gas combustion and reburning. + A corrected version of the mechanism was posted 11/4/95. + +THERMO30.DAT A thermochemical data file to be used with GRIMECH21.DAT, + as sets of "NASA polynomial" coefficients. + +TRANSPORT.DAT A file containing the parameters needed for calculating + transport coefficients to be used in the Sandia flame code. + +BUGFIX.DAT A file containing information on bugs found in using GRI-Mech + in various computer codes. + + +The files in this directory are products of computational and experimental +research sponsored by the Gas Research Institute. +The research was carried out at Stanford University, The University of +California, Berkeley, The University of Texas at Austin, and SRI International. + +GRI-Mech is an optimized (see below) detailed chemical reaction mechanism +capable of the best representation of natural gas flames, ignition, and NOx +formation and reburning in natural gas combustion that we are able to +provide as of the date at the head of this file. + +In order to use the input files directly you need the Sandia National +Laboratory "Chemkin-II" programs. (See discussion below.) Ignition and flow +reactor profiles and well-stirred reactor outputs calculated with this mechanism +and thermochemical data should be independent of the program used to compute +them; noticeable small differences in flame profiles should be expected if you +use a flame code other than Premix, however, because the transport calculation, +the numerical method of solving the partial differential equations, and so on, +differ from program to program. + +Before telling you more we are obliged to say: + + ******************* GRI DISCLAIMER ******************** + + LEGAL NOTICE These files, both the ones intended for use + + as computer input as well as those comprising documentation, + + were prepared by Stanford University, SRI International, + + The University of California, Berkeley, and The University of + + Texas at Austin as a result of research sponsored by the + + Gas Research Institute (GRI). + + + Neither GRI, members of GRI, nor any person acting on behalf of + + either: + + + + a. Makes any warranty or representation, express or implied, + + with respect to the accuracy, completeness, or usefulness + + of the information contained in these files, or that the use + + of any data, method, or process disclosed in these files + + may not infringe privately owned rights; or + + + + b. Assumes any liability with respect to the use of, or for + + damages resulting from the use of, any information, + + data, method or process disclosed in these files. + + ************************************************************ + +Now that you have read our disclaimer, here is what you can find in +this README file: + +1. A description of the version 3.0 GRI-Mech release files. + +2. A short summary of what we can tell you about its performance. + Much more detail is available on the Web page. + +3. A request for feedback on your experience with it. + +4. How to get in touch with us. + +5. Some cautionary notes. + + + +1. WHAT IS GRI-Mech 3.0? + +What follows is a brief overview of the GRI-Mech 3.0 mechanism. + +GRI-Mech 3.0 is a compilation of 325 elementary chemical reactions and +associated rate coefficient expressions and thermochemical parameters for +the 53 species involved in them. + +It differs from the version 2.11 mechanism that it succeeds in that we +have updated the kinetics and targets, and have also expanded the chemistry. +New formaldehyde intermediate oxidation targets, prompt NO +targets and reburn targets are added. The kinetics now includes a +better description of the oxidation products of C2 intermediates, and +a shortened submechanism for propane oxidation as a minor natural gas +constituent representing the higher molecular weight components was +added. +If you have the Chemkin programs, all you need to do is substitute the +GRI-Mech 3.0 input files for whatever files you have working with Chemkin +before(including versions 1.2 or 2.11) and you will be ready to go. + +2. VERSION 3.0 PERFORMANCE THAT WE KNOW ABOUT + +We test the performance of GRI-Mech extensively. Details are shown on +the Web page http://www.me.berkeley.edu/gri_mech/. The lengthy list is +not repeated here. +The performance of version 3.0 is generally improved over version 2.11. +The major results of the new mechanism optimization are: +1. Deviations from target values are generally less than previously. +2. Similar values for the key rates CH3+H, CH3+OH, & CH3+O2 were found. +3. Adding CH2O targets required no changes to our new values for CH2O+M or H. +4. Only HCN thermodynamics is sensitive. JANAF value was changed. +5. An improved prompt NO target increases the CH + N2 rate constant. +6. New lower experimental flame speeds remain overpredicted. + +A very limited subset of propane chemistry was added to version 3.0, +14 reactions and 2 species. The sole purpose of this addition and the +few propane shock tube ignition delay targets is to represent the +minority higher molecular weight components of natural gas. It is not +intended to model propane combustion. + +The sparseness of nitrogen targets for NO formation and reburn, noted +in version 2.11, remains a problem - although several new targets have +been incorporated into version 3.0. An addendum optimization is being +prepared to add deNOx kinetics to the mechanism (version 3.1). + +3. PLEASE TELL US WHAT YOU LEARN, AND ABOUT YOUR PROBLEMS + +While the authors are continuing to expand their understanding of how +GRI-Mech works, it is only natural that others will see things that should be +done with quite different perspectives. We would very much like to hear +from you. + +We want to hear about your experiences with GRI-Mech, both successes and +failures. It will help us more in our development work, and consequently all +users of our later releases, to hear about failures. We welcome suggestions of +any kind. Please be as specific as you can in telling us about your results +and your problems. We will be happy to include the results of your "validation +runs", with appropriate citation to you, in our printed materials. + +We are especially interested in maintaining a list of users, so that we can +quickly communicate changes, problems, and updates. + +Since our ftp daemon does not record actual usernames, we request that those +who are considering use of the mechanism send us their e-mail addresses. +Please address them to SMITH@MPLVAX.SRI.COM. + + + +4. HOW TO CONTACT THE AUTHORS + +We can be reached at any of the addresses given below. + +Bob Serauskas at GRI is the Program Manager of this project. If you have an +official question, he is the person to contact. Bob's phone number is +312-399-8208, his mailing address is c/o Gas Research Institute, 8600 West Bryn +Mawr Avenue, Chicago, Illinois 60631-3562, his Internet address is +rserausk@gri.org, and his fax number is 312-399-8170. + +For scientific questions please contact Greg Smith or one of the other authors +listed below: + +University of California, Berkeley: + +Michael Frenklach (myf@euler.berkeley.edu) + +Nigel Moriarty (mgold@euler.berkeley.edu) + +Stanford University: + +Tom Bowman (bowman@navier.stanford.edu) + +SRI International: + +Greg Smith (smith@mplvax.sri.com) + +University of Texas at Austin: + +Bill Gardiner (bill@lioness.cm.utexas.edu) + +To cite GRI-Mech, please refer to our World Wide Web location + + + +5. SOME CAUTIONARY NOTES + +First we want to warn you about several general aspects of GRI-Mech. + +a. PLEASE DO NOT MAKE ANY SUBSTITUTIONS! + +Or if you MUST so, be very careful. GRI-Mech has been optimized as a whole, +and should be used just as you receive it if you want to duplicate its ability +to model natural gas combustion and NO formation and removal. + +You likely will not surpass the performance we obtained for natural gas +combustion and NO formation and removal by the independent adjustment of any +"sensitive" reaction rate parameters. + +Any substitution of "better" rate coefficient expressions or removal of +species or reactions may lead to your getting significantly deteriorated +performance of the mechanism when tested against the whole spectrum of natural +gas combustion and NO data. + +We recognize that GRI-Mech users are human and will adjust rate coefficients or +make major changes for specific purposes, such as doing sensitivity analyses. +When doing this please keep in mind that we do not claim that GRI-Mech is +suitable as a starting point for mechanism development by patchwork means. +We cannot predict what the consequences may be. + +b. NUMBERS OF SPECIES AND REACTIONS. + +The list of reactions and species in GRI-Mech 3.0 contains entries that are +"unimportant" for natural gas combustion and NO formation and removal +for the conditions investigated to date. + +There are several reasons why we have them there. One is that there are special +purposes (like models of flame radiation or pollutant emissions) where +elementary reactions that are otherwise negligible become important, and we +want to have these reactions on hand for such occasions. A second reason is +that the combustion of some other fuels (methanol, acetylene, ...) can be +modeled using GRI-Mech as a subset, with the knowledge that the part of the +mechanism relevant to natural gas has been optimized in the manner described +in the documentation for GRI-Mech 3.0. [We have not looked into the performance +of the GRI-Mech for any fuels except methane, ethane, hydrogen and carbon +monoxide.] + +There are techniques for reducing reaction and species lists that you may want +to use yourself on GRI-Mech 3.0; please see the relevant comments in the +documentation. Reduction methods have been applied to version 1.2. + +c. Back reactions. We consider all reactions to be reversible, even though +it is clear on thermochemical grounds that negligible reverse flux will +occur in many reactions. If your modeling program requires explicit +inclusion of reverse reactions, GRI-Mech 3.0, as presented in this directory, +will require additional calculations to find out which of them are really +needed. + +d. Computer time. The numerous species and reactions in GRI-Mech, some of which +really do not need to be included for modeling natural gas combustion and NO +formation and removal, increase the demand on computer resources for doing the +chemical part of the model by a large factor. We accept this in order to avoid +coping with the numerous problems that arise in streamlining such +computations. Computer time has not been a problem for us even when using +GRI-Mech on small workstations and fast PCs. diff --git a/constant/gri-belhi/thermo30.dat b/constant/gri-belhi/thermo30.dat new file mode 100644 index 0000000..1da92b7 --- /dev/null +++ b/constant/gri-belhi/thermo30.dat @@ -0,0 +1,230 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 +CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 +CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 +CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 +CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1 + 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 +-1.41518724E+04 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OIS +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H4 1 252.000 4.760 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +I*C3H7 2 266.800 4.982 0.000 0.000 1.000 +N*C3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C4H8 2 357.000 5.176 0.000 0.000 1.000 +C4H9 2 357.000 5.176 0.000 0.000 1.000 +I*C4H9 2 357.000 5.176 0.000 0.000 1.000 +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE +C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +H 0 145.000 2.050 0.000 0.000 0.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 +H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O +HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO +E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY diff --git a/constant/physicalProperties b/constant/physicalProperties new file mode 100644 index 0000000..238ccfd --- /dev/null +++ b/constant/physicalProperties @@ -0,0 +1,385 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.3.1 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object physicalProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +epsilon0 epsilon0 [ -1 -3 4 0 0 2 0 ] 8.85419e-12; + +mobility_f_of_Te true; + +relaxDrift 1; + +constETransport false; + +mueNFac 1; +mueN constant 2.504e+21; + +// mueN csvFile; +mueNCoeffs +{ + nHeaderLine 0; // number of header lines + refColumn 0; // reference column index + componentColumns (1); // component column indices + separator " "; // optional (defaults to ",") + mergeSeparators yes; // merge multiple separators + fileName "mueNv.txt"; // name of csv data file + outOfBounds clamp; // optional out-of-bounds handling + interpolationScheme linear; // optional interpolation scheme +} + +calculateDe true; // false; // +DeN constant 1e25; +// DeN csvFile; +DeNCoeffs +{ + nHeaderLine 553; // number of header lines + refColumn 1; // reference column index + componentColumns (4); // component column indices + separator " "; // optional (defaults to ",") + mergeSeparators yes; // merge multiple separators + fileName "bolsig.0-300.transport"; // name of csv data file + outOfBounds clamp; // optional out-of-bounds handling + interpolationScheme linear; // optional interpolation scheme +} + +TeOfEn constant 300.0; +// TeOfEn csvFile; +TeOfEnCoeffs +{ + nHeaderLine 553; // number of header lines + refColumn 1; // reference column index + componentColumns (2); // component column indices + separator " "; // optional (defaults to ",") + mergeSeparators yes; // merge multiple separators + fileName "bolsig.0-300.transport"; // name of csv data file + outOfBounds clamp; // optional out-of-bounds handling + interpolationScheme linear; // optional interpolation scheme +} + +wallElectronFlux +{ +/* +*/ + TeName "Te"; + wallPatches (); + // wallPatches (nzLow nzUpp coLow coUpp); + wallReflexes (0 0 0 0); +} + +wallIonFluxes +{ + ions + ( + // H3O() + // HCO() + ); + + H3O() + { + noTarget true; + neutrals (He); + wallPatches (nzLow nzUpp coLow coUpp); + wallReflexes (0 0 0 0); + } + + HCO() + { + noTarget true; + neutrals (He); + wallPatches (nzLow nzUpp coLow coUpp); + wallReflexes (0 0 0 0); + } + + +} + +crossSections +{ + // species (CH4 N2 O2 H2O CO2 CO C2H2); + species (N2 C3H8 O2 H2O CO2 CO H2 C2H4 C2H2 CH4); + //species (-- C3H8 -- --- --- -- H2 ---- ---- ---); + + + O2 table + 26 + ( + (0.000000e+0 3.500000e-21) + (1.000000e-3 3.500000e-21) + (2.000000e-3 3.600000e-21) + (3.000000e-3 4.000000e-21) + (5.000000e-3 5.000000e-21) + (7.000000e-3 5.800000e-21) + (8.500000e-3 6.400000e-21) + (1.000000e-2 7.000000e-21) + (1.500000e-2 8.700000e-21) + (2.000000e-2 9.900000e-21) + (3.000000e-2 1.240000e-20) + (4.000000e-2 1.440000e-20) + (5.000000e-2 1.600000e-20) + (7.000000e-2 2.100000e-20) + (1.000000e-1 2.500000e-20) + (1.200000e-1 2.800000e-20) + (1.500000e-1 3.100000e-20) + (1.700000e-1 3.300000e-20) + (2.000000e-1 3.600000e-20) + (2.500000e-1 4.100000e-20) + (3.000000e-1 4.500000e-20) + (3.500000e-1 4.700000e-20) + (4.000000e-1 5.200000e-20) + (5.000000e-1 5.700000e-20) + (7.000000e-1 6.100000e-20) + (1.000000e+0 7.200000e-20) + ); + + CH4 table + 11 + ( + (0.000000e+0 2.000000e-19) + (1.000000e-2 2.000000e-19) + (2.000000e-2 1.160000e-19) + (4.000000e-2 7.000000e-20) + (6.000000e-2 4.000000e-20) + (1.000000e-1 2.000000e-20) + (2.000000e-1 1.000000e-20) + (3.200000e-1 6.000000e-21) + (4.300000e-1 7.000000e-21) + (5.500000e-1 1.000000e-20) + (9.000000e-1 2.000000e-20) + ); + + CO table + 23 + ( + (0.000000e+0 6.000000e-19) + (1.000000e-3 4.000000e-19) + (2.000000e-3 2.500000e-19) + (3.000000e-3 1.770000e-19) + (5.000000e-3 1.230000e-19) + (7.000000e-3 9.800000e-20) + (8.500000e-3 8.600000e-20) + (1.000000e-2 7.800000e-20) + (1.500000e-2 6.500000e-20) + (2.000000e-2 5.900000e-20) + (3.000000e-2 5.400000e-20) + (4.000000e-2 5.200000e-20) + (5.000000e-2 5.400000e-20) + (7.000000e-2 6.100000e-20) + (1.000000e-1 7.300000e-20) + (1.500000e-1 8.800000e-20) + (2.000000e-1 1.000000e-19) + (2.500000e-1 1.120000e-19) + (3.000000e-1 1.210000e-19) + (3.500000e-1 1.300000e-19) + (4.000000e-1 1.350000e-19) + (7.000000e-1 1.450000e-19) + (1.000000e+0 1.600000e-19) + ); + + CO2 table + 7 + ( + (0.000000e+0 2.500000e-18) + (2.000000e-2 1.200000e-18) + (4.000000e-2 8.500000e-19) + (1.000000e-1 5.200000e-19) + (3.000000e-1 2.200000e-19) + (5.000000e-1 8.200000e-20) + (1.000000e+0 4.200000e-20) + ); + + H2O table + 16 + ( + (0.000000e+0 1.650000e-17) + (1.000000e-2 8.800000e-18) + (2.000000e-2 7.700000e-18) + (3.000000e-2 7.040000e-18) + (5.000000e-2 5.555000e-18) + (7.000000e-2 4.730000e-18) + (1.000000e-1 3.850000e-18) + (1.400000e-1 3.080000e-18) + (2.000000e-1 2.200000e-18) + (3.000000e-1 1.430000e-18) + (5.000000e-1 7.260000e-19) + (6.000000e-1 5.500000e-19) + (7.000000e-1 4.400000e-19) + (8.000000e-1 3.520000e-19) + (9.000000e-1 2.750000e-19) + (1.000000e+0 2.310000e-19) + ); + + N2 table + 26 + ( + (0.000000e+0 1.100000e-20) + (1.000000e-3 1.360000e-20) + (2.000000e-3 1.490000e-20) + (3.000000e-3 1.620000e-20) + (5.000000e-3 1.810000e-20) + (7.000000e-3 2.000000e-20) + (8.500000e-3 2.100000e-20) + (1.000000e-2 2.190000e-20) + (1.500000e-2 2.550000e-20) + (2.000000e-2 2.850000e-20) + (3.000000e-2 3.400000e-20) + (4.000000e-2 3.850000e-20) + (5.000000e-2 4.330000e-20) + (7.000000e-2 5.100000e-20) + (1.000000e-1 5.950000e-20) + (1.200000e-1 6.450000e-20) + (1.500000e-1 7.100000e-20) + (1.700000e-1 7.400000e-20) + (2.000000e-1 7.900000e-20) + (2.500000e-1 8.500000e-20) + (3.000000e-1 9.000000e-20) + (3.500000e-1 9.400000e-20) + (4.000000e-1 9.700000e-20) + (5.000000e-1 9.900000e-20) + (7.000000e-1 1.000000e-19) + (1.000000e+0 1.000000e-19) + ); + + C2H2 table + 10 + ( + (0.000000e+0 9.860000e-20) + (1.200000e-2 9.854000e-20) + (3.200000e-2 9.842000e-20) + (3.400000e-2 9.841000e-20) + (5.300000e-2 1.088300e-19) + (1.180000e-1 1.629400e-19) + (1.960000e-1 1.775900e-19) + (3.610000e-1 1.963400e-19) + (8.110000e-1 2.078200e-19) + (1.431000e+0 2.076700e-19) + ); + + C2H4 table + 14 + ( + (0.000000e+0 9.577000e-20) + (1.200000e-2 9.577000e-20) + (2.500000e-2 7.015000e-20) + (4.300000e-2 4.474000e-20) + (5.900000e-2 2.813000e-20) + (7.100000e-2 1.882000e-20) + (7.900000e-2 1.689000e-20) + (8.800000e-2 2.000000e-20) + (1.000000e-1 3.275000e-20) + (1.190000e-1 4.964000e-20) + (1.590000e-1 7.521000e-20) + (2.330000e-1 1.022400e-19) + (4.880000e-1 1.453500e-19) + (1.169000e+0 2.130100e-19) + ); + + +/* +Ref. - Morgan database, www.lxcat.net, retrieved on December 31, 2017. + +DATABASE: Morgan (Kinema Research Software) +PERMLINK: www.lxcat.net/Morgan +DESCRIPTION: Assembled over the course of 30 years WL Morgan and suitable for use with 2-term Boltzmann solvers. +CONTACT: W. Lowell Morgan, Kinema Research Software +*/ + +/* +EFFECTIVE +C3H8 + 1.245900e-5 +SPECIES: e / C3H8 +PROCESS: E + C3H8 -> E + C3H8, Effective +PARAM.: m/M = 0.000012459, complete set +UPDATED: 2011-06-06 18:16:58 +COMMENT: Data from Hayashi. CAR: + 0.0 0.0 2. +COLUMNS: Energy (eV) | Cross section (m2) +*/ + +C3H8 table +17 +( +( 0.000000e+0 5.000000e-19) +( 1.040000e-2 4.039000e-19) +( 1.800000e-2 2.477000e-19) +( 2.630000e-2 1.633000e-19) +( 3.660000e-2 1.097000e-19) +( 5.370000e-2 7.366000e-20) +( 6.560000e-2 5.717000e-20) +( 8.310000e-2 4.437000e-20) +( 9.620000e-2 3.980000e-20) +( 1.073000e-1 3.909000e-20) +( 1.287000e-1 4.205000e-20) +( 1.817000e-1 5.325000e-20) +( 2.520000e-1 6.623000e-20) +( 3.559000e-1 8.388000e-20) +( 4.848000e-1 1.024000e-19) +( 7.919000e-1 1.251000e-19) +( 1.341000e+0 1.474000e-19) +) +; + +/* +EFFECTIVE +H2 + 2.720000e-4 +SPECIES: e / H2 +PROCESS: E + H2 -> E + H2, Effective +PARAM.: m/M = 0.000272, complete set +UPDATED: 2011-06-06 18:16:58 +COMMENT: CAR: + 7.35e-3 0.586 0 . +These cross sections are the same as those compiled by Phelps with two exception : +(1) the rotational excitation suggested by Morgan is lower than that of Phelps and +(2) We have added the Phelps' data for the 13.86 eV excitation process to the Morgan database. + Morgan's original data didn't include the 13.86 eV excitation process. +COLUMNS: Energy (eV) | Cross section (m2) +----------------------------- +*/ +H2 table +26 +( +( 0.000000e+0 6.400000e-20) +( 1.000000e-3 6.400000e-20) +( 2.000000e-3 6.499999e-20) +( 3.000000e-3 6.600000e-20) +( 5.000000e-3 6.800000e-20) +( 7.000000e-3 7.099999e-20) +( 8.500000e-3 7.200000e-20) +( 1.000000e-2 7.300000e-20) +( 1.500000e-2 7.699999e-20) +( 2.000000e-2 8.000000e-20) +( 3.000000e-2 8.499999e-20) +( 4.000000e-2 8.960000e-20) +( 5.000000e-2 9.280000e-20) +( 7.000000e-2 9.850000e-20) +( 1.000000e-1 1.050000e-19) +( 1.200000e-1 1.085000e-19) +( 1.500000e-1 1.140000e-19) +( 1.700000e-1 1.160000e-19) +( 2.000000e-1 1.200000e-19) +( 2.500000e-1 1.250000e-19) +( 3.000000e-1 1.300000e-19) +( 3.500000e-1 1.345000e-19) +( 4.000000e-1 1.390000e-19) +( 5.000000e-1 1.470000e-19) +( 7.000000e-1 1.630000e-19) +( 1.000000e+0 1.740000e-19) +) +; + +} + +// ************************************************************************* // diff --git a/constant/polyMesh/blockMeshDict b/constant/polyMesh/blockMeshDict new file mode 100644 index 0000000..a98f5de --- /dev/null +++ b/constant/polyMesh/blockMeshDict @@ -0,0 +1,143 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.3.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object blockMeshDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +convertToMeters 1e-3; // 1 m / 1000 mm + +vertices +( +( 0.0000000000000e+00 -7.5000000000000e+00 -0.0000000000000e+00 ) // 0 +( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 1 +( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 2 +( 0.0000000000000e+00 7.5000000000000e+00 -0.0000000000000e+00 ) // 3 +( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 4 +( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 5 +( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 6 +( 3.9998476922567e+01 -7.5000000000000e+00 -3.4906141993496e-01 ) // 7 +( 3.9998476922567e+01 7.5000000000000e+00 -3.4906141993496e-01 ) // 8 +( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 9 +( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 10 +( 3.9998476922567e+01 -7.5000000000000e+00 3.4906141993496e-01 ) // 11 +( 3.9998476922567e+01 7.5000000000000e+00 3.4906141993496e-01 ) // 12 +( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 13 +) +; + +blocks +( + hex ( 0 1 2 3 0 4 5 3 ) ( 75 150 1 ) simpleGrading ( 1 1 1 ) // inner + hex ( 6 7 8 9 10 11 12 13 ) ( 325 150 1 ) simpleGrading ( 1 1 1 ) // outer +) +; + + + + +edges +( +); + +boundary +( + nzLow + { + type patch; + faces + ( + (0 1 4 0) // inner down + ); + } + nzUpp + { + type patch; + faces + ( + (2 3 3 5) // inner up + ); + } + coLow + { + type patch; + faces + ( + ( 6 7 11 10) // outer down + ); + } + coUpp + { + type patch; + faces + ( + ( 8 9 13 12) // outer up + ); + } + outlet + { + type patch; + faces + ( + ( 7 8 12 11) // outer right + ); + } + front + { + type wedge; + faces + ( + (0 4 5 3) // inner front + (10 11 12 13) // outer front + ); + } + back + { + type wedge; + faces + ( + (0 3 2 1) // inner back + (6 9 8 7) // outer back + ); + } + axis + { + type empty; + faces + ( + (3 0 0 3) // inner left = axis + ); + } + dummy1 + { + type empty; + faces + ( + (1 2 5 4) // inner right + ); + } + dummy2 + { + type empty; + faces + ( + ( 9 6 10 13) // outer left + ); + } +); + +mergePatchPairs +( + (dummy1 dummy2) +); + +// ************************************************************************* // diff --git a/constant/prager/GRI30/grimech30.dat b/constant/prager/GRI30/grimech30.dat new file mode 100644 index 0000000..70234a9 --- /dev/null +++ b/constant/prager/GRI30/grimech30.dat @@ -0,0 +1,449 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +END diff --git a/constant/prager/GRI30/thermo30.dat b/constant/prager/GRI30/thermo30.dat new file mode 100644 index 0000000..77f94a8 --- /dev/null +++ b/constant/prager/GRI30/thermo30.dat @@ -0,0 +1,222 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 +CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 +CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 +CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 +CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1 + 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 +-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 + 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 +CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1 + 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 +-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 + 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 +HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1 + 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 + 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 +-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 +CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1 + 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 +-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 +-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 +CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1 + 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 +-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 +-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4 +CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1 + 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 + 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 +-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 +CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1 + 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 +-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 +-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 +C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1 + 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 + 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 + 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4 +C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1 + 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 + 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 + 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 +C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1 + 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 + 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 +-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 +C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1 + 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 + 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 +-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 +C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1 + 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 + 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 +-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 +C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1 + 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 +-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 +-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 +CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1 + 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 +-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 + 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4 +HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1 + 0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2 + 0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3 + 0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4 +HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1 + 0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2 + 0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3 + 0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4 +H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1 + 0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2 + 0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3 +-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4 +HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1 + 0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2 + 0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3 + 0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4 +HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1 + 0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2 + 0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3 +-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4 +N L 6/88N 1 G 200.000 6000.000 1000.000 1 + 0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2 + 0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4 +NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1 + 0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2 + 0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3 +-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4 +N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1 + 0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2 + 0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3 + 0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4 +NH And94 N 1H 1 G 200.000 6000.000 1000.000 1 + 0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2 + 0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3 + 0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4 +NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1 + 0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2 + 0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3 +-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4 +NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1 + 0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2 +-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3 +-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4 +NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1 + 0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2 + 0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3 +-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4 +NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1 + 0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2 + 0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3 +-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4 +HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1 + 6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2 + 1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3 + 4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4 +HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1 + 5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2 +-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3 + 5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4 +HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1 + 6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2 +-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3 +-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4 +NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1 + 0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2 + 0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3 + 0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4 +CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1 + 0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2 + 0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3 +-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4 +HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1 + 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 + 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 + 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 +N2 121286N 2 G 300.000 5000.000 1000.000 1 + 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 +-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 + 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 +AR 120186AR 1 G 300.000 5000.000 1000.000 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 +C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1 + 0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2 +-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3 +-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4 +C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1 + 0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 + 0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3 +-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4 +CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1 + 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 +-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 +-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4 +CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1 + 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 + 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 +-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 +END + + + + diff --git a/constant/prager/bugfix.dat b/constant/prager/bugfix.dat new file mode 100644 index 0000000..07e04d1 --- /dev/null +++ b/constant/prager/bugfix.dat @@ -0,0 +1,93 @@ + BUGFIXES FOR GRI-Mech VERSION 3.0 + =================================== + +Bug No. 5. (discovered by Marc Rumminger.) 8/4/99 +========= +Bug: Element count lines in thermodynamics data have '0' as placeholders. + +Effect: Chemkin III interpreter searches for the element '0' and gives +error message. Mechanism won't be processed. No error for Chemkin II. + +Fix: Zeroes have been removed from thermo30.dat file. + + BUGFIXES FOR GRI-Mech VERSION 1.1,1.2,2.1 + =========================================== + +Bug No. 4. (Discovered by V.M. Zamansky.) 11/2/95 +========= +Bug: Reactions 277 and 278 (NH3 + H = NH2 + H2 and NH3 + OH = +NH2 + H2O) have negative values for E in the first release of +GRI-Mech 2.1, which are incorrect. They should be positive. + +Effect of the error: + +Only reaction 277 has a significantly large value of E, and the +ammonia kinetics is peripheral to the chemistry the mechanism is +intended to model. Recalculation of all targets and validation +experiments has been done with GRI-Mech 2.11 (completed Nov. 21, +1995). No significant changes from the results obtained using +GRI-Mech 2.1 were found. + +Fix: + +Use the revised mechanism GRI-Mech 2.11, which replaced the +previous version on Nov. 3, 1995. This makes E(277) = +9915. +kcal/mole/K and E(278) = +955. kcal/mole/K. + +---------------------------------------------------------------- + +Bug No. 3. (Discovered by David Underwood) 10/19/95 +========= +Bug: Reactions 204 and 205 (NNH --> N2 + H and NNH + M --> N2 + H + M +are not accepted by Chemkin. + +Cause: + +Chemkin notices that "M" is included on both sides of 205 and thus +some versions of the code consider the two reactions to be the same. +See Bug No. 1. + +Fix: + +Each of these 2 reaction records must be followed by a single +line containing the word "DUPLICATE" in order for this pair +of reactions to be accepted. + +---------------------------------------------------------------- + +Bug No. 2. (Discovered by V.M. Zamansky.) 1/95 +========= + +Bug: + +Chemkin refuses to accept the thermo.all file, returning the +error message "NO TLO, TMID, THIGH GIVEN FOR THERMO.ALL", at +least on the "PC" version of Chemkin. + +Cause: + +The 3 comment lines at the head of the thermo data file are not +recognized as such by all versions of Chemkin, in particular +by the "PC" version. + +Fix: Remove the first three lines. + +---------------------------------------------------------------- + +Bug No. 1. (Discovered by V.M. Zamansky.) 1/95 +========= +Bug: Reactions 166 and 167 (HCO + H20 --> H + CO + H2O and HCO + M --> H + + CO + M) are not accepted by Chemkin. + +Cause: + +Chemkin notices that H2O is included in "M" and rejects +the duplication, at least in the "PC" version of Chemkin. + +Fix: + +Each of these 2 reaction records must be followed by a single +line containing the word "DUPLICATE" in order for this pair +of reactions to be accepted. + + diff --git a/constant/prager/cantera-transport.cti b/constant/prager/cantera-transport.cti new file mode 100644 index 0000000..d14588d --- /dev/null +++ b/constant/prager/cantera-transport.cti @@ -0,0 +1,2373 @@ +""" + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="O H C N Ar E", + species="""H2 H O O2 OH H2O HO2 + H2O2 C CH CH2 CH2(S) CH3 CH4 + CO CO2 HCO CH2O CH2OH CH3O CH3OH + C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO + CH2CO HCCOH N NH NH2 NH3 NNH + NO NO2 N2O HNO CN HCN H2CN + HCNN HCNO HOCN HNCO NCO N2 AR + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- + C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- + CH3CO CHO3-""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name=u'H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 3500.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note=u'TPIS78') + +species(name=u'H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 3500.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note=u'L7/88') + +species(name=u'O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 3500.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note=u'L1/90') + +species(name=u'O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 3500.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note=u'TPIS89') + +species(name=u'OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06, + -3.88113333E-09, 1.36411470E-12, 3.61508056E+03, + -1.03925458E-01]), + NASA([1000.00, 3500.00], + [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, + -8.79461556E-11, 1.17412376E-14, 3.85865700E+03, + 4.47669610E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS78') + +species(name=u'H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 3500.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'L8/89') + +species(name=u'HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 3500.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note=u'L5/89') + +species(name=u'H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 3500.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note=u'L7/88') + +species(name=u'C', + atoms='C:1', + thermo=(NASA([200.00, 1000.00], + [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, + -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, + 4.53130848E+00]), + NASA([1000.00, 3500.00], + [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, + 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, + 4.80150373E+00])), + transport=gas_transport(geom='atom', + diam=3.298, + well_depth=71.4), + note=u'L11/88') + +species(name=u'CH', + atoms='H:1 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 3500.00], + [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, + -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, + 5.48497999E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'TPIS79') + +species(name=u'CH2', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, + -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, + 1.56253185E+00]), + NASA([1000.00, 3500.00], + [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, + 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, + 6.17119324E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH2(S)', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, + -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, + -7.69118967E-01]), + NASA([1000.00, 3500.00], + [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, + 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, + 8.62650169E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH3', + atoms='H:3 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, + -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, + 1.60456433E+00]), + NASA([1000.00, 3500.00], + [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, + 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, + 8.48007179E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'L11/89') + +species(name=u'CH4', + atoms='H:4 C:1', + thermo=(NASA([200.00, 1000.00], + [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, + -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, + -4.64130376E+00]), + NASA([1000.00, 3500.00], + [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, + 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, + 1.84373180E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note=u'L8/88') + +species(name=u'CO', + atoms='C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, + 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, + 3.50840928E+00]), + NASA([1000.00, 3500.00], + [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, + 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, + 7.81868772E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note=u'TPIS79') + +species(name=u'CO2', + atoms='C:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, + 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, + 9.90105222E+00]), + NASA([1000.00, 3500.00], + [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, + 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, + 2.27163806E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'L7/88') + +species(name=u'HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, + -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, + 3.39437243E+00]), + NASA([1000.00, 3500.00], + [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, + 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, + 9.79834492E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note=u'L12/89') + +species(name=u'CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, + -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, + 6.02812900E-01]), + NASA([1000.00, 3500.00], + [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, + 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, + 1.36563230E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'CH2OH', + atoms='H:3 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06, + -1.04532012E-08, 4.36967278E-12, -3.19391367E+03, + 5.47302243E+00]), + NASA([1000.00, 3500.00], + [ 3.69266569E+00, 8.64576797E-03, -3.75101120E-06, + 7.87234636E-10, -6.48554201E-14, -3.24250627E+03, + 5.81043215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'GUNL93') + +species(name=u'CH3O', + atoms='H:3 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06, + -7.37763600E-09, 2.07561000E-12, 9.78601100E+02, + 1.31521770E+01]), + NASA([1000.00, 3000.00], + [ 3.77079900E+00, 7.87149700E-03, -2.65638400E-06, + 3.94443100E-10, -2.11261600E-14, 1.27832520E+02, + 2.92957500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'121686') + +species(name=u'CH3OH', + atoms='H:4 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, + -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, + -1.50409823E+00]), + NASA([1000.00, 3500.00], + [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, + 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, + 1.45023623E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0), + note=u'L8/88') + +species(name=u'C2H', + atoms='H:1 C:2', + thermo=(NASA([200.00, 1000.00], + [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, + 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, + 6.22296438E+00]), + NASA([1000.00, 3500.00], + [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, + 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, + 6.63589475E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H2', + atoms='H:2 C:2', + thermo=(NASA([200.00, 1000.00], + [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, + 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, + 1.39397051E+01]), + NASA([1000.00, 3500.00], + [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, + 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, + -1.23028121E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H3', + atoms='H:3 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, + -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, + 8.51054025E+00]), + NASA([1000.00, 3500.00], + [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, + 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, + 7.78732378E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.0, + rot_relax=1.0), + note=u'L2/92') + +species(name=u'C2H4', + atoms='H:4 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, + -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, + 4.09733096E+00]), + NASA([1000.00, 3500.00], + [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, + 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, + 1.03053693E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.971, + well_depth=280.8, + rot_relax=1.5), + note=u'L1/91') + +species(name=u'C2H5', + atoms='H:5 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, + -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, + 4.70720924E+00]), + NASA([1000.00, 3500.00], + [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, + 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, + 1.34624343E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L12/92') + +species(name=u'C2H6', + atoms='H:6 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, + -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, + 2.66682316E+00]), + NASA([1000.00, 3500.00], + [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, + 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, + 1.51156107E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L8/88') + +species(name=u'HCCO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, + 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, + 1.24904170E+01]), + NASA([1000.00, 4000.00], + [ 5.62820580E+00, 4.08534010E-03, -1.59345470E-06, + 2.86260520E-10, -1.94078320E-14, 1.93272150E+04, + -3.93025950E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.5, + well_depth=150.0, + rot_relax=1.0), + note=u'SRIC91') + +species(name=u'CH2CO', + atoms='H:2 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, + 9.34397568E-09, -2.01457615E-12, -7.04291804E+03, + 1.22156480E+01]), + NASA([1000.00, 3500.00], + [ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06, + 9.23345882E-10, -7.94838201E-14, -7.55105311E+03, + 6.32247205E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'L5/90') + +species(name=u'HCCOH', + atoms='H:2 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.24237330E+00, 3.10722010E-02, -5.08668640E-05, + 4.31371310E-08, -1.40145940E-11, 8.03161430E+03, + 1.38743190E+01]), + NASA([1000.00, 5000.00], + [ 5.92382910E+00, 6.79236000E-03, -2.56585640E-06, + 4.49878410E-10, -2.99401010E-14, 7.26462600E+03, + -7.60177420E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'SRI91') + +species(name=u'N', + atoms='N:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 5.61046370E+04, + 4.19390870E+00]), + NASA([1000.00, 6000.00], + [ 2.41594290E+00, 1.74890650E-04, 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transport=gas_transport(geom='nonlinear', + diam=2.65, + well_depth=80.0, + polar=2.26, + rot_relax=4.0), + note=u'And89') + +species(name=u'NH3', + atoms='H:3 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.28602740E+00, -4.66052300E-03, 2.17185130E-05, + -2.28088870E-08, 8.26380460E-12, -6.74172850E+03, + -6.25372770E-01]), + NASA([1000.00, 6000.00], + [ 2.63445210E+00, 5.66625600E-03, -1.72786760E-06, + 2.38671610E-10, -1.25787860E-14, -6.54469580E+03, + 6.56629280E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.92, + well_depth=481.0, + dipole=1.47, + rot_relax=10.0), + note=u'J6/77') + +species(name=u'NNH', + atoms='H:1 N:2', + thermo=(NASA([200.00, 1000.00], + [ 4.34469270E+00, -4.84970720E-03, 2.00594590E-05, + -2.17264640E-08, 7.94695390E-12, 2.87919730E+04, + 2.97794100E+00]), + NASA([1000.00, 6000.00], + [ 3.76675440E+00, 2.89150820E-03, -1.04166200E-06, + 1.68425940E-10, -1.00918960E-14, 2.86506970E+04, + 4.47050670E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.798, + well_depth=71.4, + rot_relax=1.0), + note=u'T07/93') + +species(name=u'NO', + atoms='O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.21847630E+00, -4.63897600E-03, 1.10410220E-05, + -9.33613540E-09, 2.80357700E-12, 9.84462300E+03, + 2.28084640E+00]), + NASA([1000.00, 6000.00], + [ 3.26060560E+00, 1.19110430E-03, -4.29170480E-07, + 6.94576690E-11, -4.03360990E-15, 9.92097460E+03, + 6.36930270E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note=u'RUS78') + +species(name=u'NO2', + atoms='O:2 N:1', + thermo=(NASA([200.00, 1000.00], + [ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05, + -2.04754260E-08, 7.83505640E-12, 2.89661790E+03, + 6.31199170E+00]), + NASA([1000.00, 6000.00], + [ 4.88475420E+00, 2.17239560E-03, -8.28069060E-07, + 1.57475100E-10, -1.05108950E-14, 2.31649830E+03, + -1.17416950E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.5, + well_depth=200.0, + rot_relax=1.0), + note=u'L7/88') + +species(name=u'N2O', + atoms='O:1 N:2', + thermo=(NASA([200.00, 1000.00], + [ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05, + 9.68198060E-09, -2.93071820E-12, 8.74177440E+03, + 1.07579920E+01]), + NASA([1000.00, 6000.00], + [ 4.82307290E+00, 2.62702510E-03, -9.58508740E-07, + 1.60007120E-10, -9.77523030E-15, 8.07340480E+03, + -2.20172070E+00])), + transport=gas_transport(geom='linear', + diam=3.828, + well_depth=232.4, + rot_relax=1.0), + note=u'L7/88') + +species(name=u'HNO', + atoms='H:1 O:1 N:1', + thermo=(NASA([200.00, 1000.00], + [ 4.53349160E+00, -5.66961710E-03, 1.84732070E-05, + -1.71370940E-08, 5.54545730E-12, 1.15482970E+04, + 1.74984170E+00]), + NASA([1000.00, 6000.00], + [ 2.97925090E+00, 3.49440590E-03, -7.85497780E-07, + 5.74795940E-11, -1.93359160E-16, 1.17505820E+04, + 8.60637280E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.492, + well_depth=116.7, + rot_relax=1.0), + note=u'And93') + 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transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'H3O+', + atoms='H:3 E:-1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, + 2.73577439E-10, -1.54093985E-14, 7.09729113E+04, + 7.45850779E+00]), + NASA([1000.00, 6000.00], + [ 3.79295270E+00, -9.10854000E-04, 1.16363549E-05, + -1.21364887E-08, 4.26159663E-12, 7.07512401E+04, + 1.47156856E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'SAND86') + +species(name=u'E-', + atoms='E:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01])), + transport=gas_transport(geom='atom', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'C2H3O+', + atoms='H:3 C:2 E:-1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, 7.78648320E+04, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, 7.69018650E+04, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CH5O+', + atoms='H:5 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06, + -8.79319400E-09, 2.39057000E-12, 6.93354670E+04, + 1.12326310E+01]), + NASA([1000.00, 5000.00], + [ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06, + 4.35879300E-10, -2.22472300E-14, 6.85310370E+04, + 2.37819500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0)) + +species(name=u'O2-', + atoms='E:1 O:2', + thermo=(NASA([298.15, 2008.71], + [ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06, + 8.69165170E-10, -1.27218840E-13, -6.80747930E+03, + 6.76090200E+00]), + NASA([2008.71, 6000.00], + [ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08, + 7.35459780E-12, -3.85586520E-16, -7.24262520E+03, + 4.75996970E-01])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8)) + +species(name=u'OH-', + atoms='H:1 E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06, + 2.37365946E-09, -8.55103755E-13, -1.82613086E+04, + 1.06053670E+00]), + NASA([1000.00, 6000.00], + [ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07, + 3.08376435E-11, -1.31383862E-15, -1.80186974E+04, + 4.49464762E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'L3/93') + +species(name=u'CO3-', + atoms='C:1 E:1 O:3', + thermo=(NASA([150.00, 339.08], + [ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04, + -1.63537310E-07, 8.82057840E-11, -7.58988410E+04, + 3.41190540E+00]), + NASA([339.08, 3500.00], + [ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05, + 7.08746220E-09, -1.13505000E-12, -7.55591460E+04, + 1.92203080E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO2-', + atoms='H:1 C:1 E:1 O:2', + thermo=(NASA([298.15, 1000.00], + [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, + -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, + 8.87310001E+00]), + NASA([1000.00, 6000.00], + [ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06, + 3.22416463E-10, -1.97122674E-14, -5.87433109E+04, + 6.51021976E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'FormyloxyT01/07') + +species(name=u'O-', + atoms='E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06, + -2.43835127E-09, 7.61229313E-13, 1.14138341E+04, + 2.80339097E+00]), + NASA([1000.00, 6000.00], + [ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08, + -3.18159131E-12, 1.98962894E-16, 1.14822713E+04, + 4.52131018E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS89') + +species(name=u'CH3CO', + atoms='H:3 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO3-', + atoms='H:1 C:1 E:1 O:3', + thermo=(NASA([150.00, 244.14], + [ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04, + -2.23146170E-06, 2.62892210E-09, -9.11940140E+04, + -7.96409940E+00]), + NASA([244.14, 3500.50], + [ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05, + 7.92866500E-09, -1.30687420E-12, -9.07472700E+04, + 2.02318330E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], + efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0') + +# Reaction 2 +three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 3 +reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) + +# Reaction 4 +reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 5 +reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) + +# Reaction 6 +reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0]) + +# Reaction 7 +reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0]) + +# Reaction 8 +reaction('O + CH2(S) <=> H2 + CO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 9 +reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 10 +reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) + +# Reaction 11 +reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) + +# Reaction 12 +falloff_reaction('O + CO (+ M) <=> CO2 (+ M)', + kf=[1.800000e+10, 0.0, 2385.0], + kf0=[6.020000e+14, 0.0, 3000.0], + efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0') + +# Reaction 13 +reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 15 +reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0]) + +# Reaction 16 +reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 17 +reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 18 +reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0]) + +# Reaction 19 +reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0]) + +# Reaction 20 +reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 21 +reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0]) + +# Reaction 22 +reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0]) + +# Reaction 23 +reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0]) + +# Reaction 24 +reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 25 +reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0]) + +# Reaction 26 +reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0]) + +# Reaction 27 +reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0]) + +# Reaction 28 +reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 29 +reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0]) + +# Reaction 30 +reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) + +# Reaction 31 +reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0]) + +# Reaction 32 +reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) + +# Reaction 33 +three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0') + +# Reaction 34 +reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) + +# Reaction 35 +reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) + +# Reaction 36 +reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0]) + +# Reaction 37 +reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) + +# Reaction 38 +reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) + +# Reaction 39 +three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], + efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0') + +# Reaction 40 +reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) + +# Reaction 41 +reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) + +# Reaction 42 +reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) + +# Reaction 43 +three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') + +# Reaction 44 +reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) + +# Reaction 45 +reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) + +# Reaction 46 +reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) + +# Reaction 47 +reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) + +# Reaction 48 +reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) + +# Reaction 49 +reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0]) + +# Reaction 50 +falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', + kf=[6.000000e+14, 0.0, 0.0], + kf0=[1.040000e+26, -2.76, 1600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) + +# Reaction 51 +reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 52 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.390000e+16, -0.534, 536.0], + kf0=[2.620000e+33, -4.76, 2440.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 53 +reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) + +# Reaction 54 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[2.470000e+24, -2.57, 425.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 55 +reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0]) + +# Reaction 56 +falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) + +# Reaction 57 +falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)', + kf=[5.400000e+11, 0.454, 2600.0], + kf0=[2.200000e+30, -4.8, 5560.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) + +# Reaction 58 +reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) + +# Reaction 59 +falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)', + kf=[1.055000e+12, 0.5, 86.0], + kf0=[4.360000e+31, -4.65, 5080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 60 +reaction('H + CH2OH <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 61 +reaction('H + CH2OH <=> OH + CH3', [1.650000e+11, 0.65, -284.0]) + +# Reaction 62 +reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0]) + +# Reaction 63 +falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)', + kf=[2.430000e+12, 0.515, 50.0], + kf0=[4.660000e+41, -7.44, 14080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 64 +reaction('H + CH3O <=> H + CH2OH', [4.150000e+07, 1.63, 1924.0]) + +# Reaction 65 +reaction('H + CH3O <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('H + CH3O <=> OH + CH3', [1.500000e+12, 0.5, -110.0]) + +# Reaction 67 +reaction('H + CH3O <=> CH2(S) + H2O', [2.620000e+14, -0.23, 1070.0]) + +# Reaction 68 +reaction('H + CH3OH <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) + +# Reaction 69 +reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) + +# Reaction 70 +falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', + kf=[1.000000e+17, -1.0, 0.0], + kf0=[3.750000e+33, -4.8, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) + +# Reaction 71 +falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)', + kf=[5.600000e+12, 0.0, 2400.0], + kf0=[3.800000e+40, -7.27, 7220.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0)) + +# Reaction 72 +falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) + +# Reaction 73 +reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 74 +falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)', + kf=[5.400000e+11, 0.454, 1820.0], + kf0=[6.000000e+41, -7.62, 6970.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0)) + +# Reaction 75 +reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0]) + +# Reaction 76 +falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', + kf=[5.210000e+17, -0.99, 1580.0], + kf0=[1.990000e+41, -7.08, 6685.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 77 +reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0]) + +# Reaction 78 +reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) + +# Reaction 79 +reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 80 +reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) + +# Reaction 81 +reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0]) + +# Reaction 82 +reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 83 +falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84350.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) + +# Reaction 84 +reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) + +# Reaction 85 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[7.400000e+13, -0.37, 0.0], + kf0=[2.300000e+18, -0.9, -1700.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) + +# Reaction 86 +reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) + +# Reaction 87 +reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], + options='duplicate') + +# Reaction 88 +reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], + options='duplicate') + +# Reaction 89 +reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0], + options='duplicate') + +# Reaction 90 +reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 91 +reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 92 +reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 93 +reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) + +# Reaction 94 +reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 95 +falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)', + kf=[2.790000e+18, -1.43, 1330.0], + kf0=[4.000000e+36, -5.92, 3140.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) + +# Reaction 96 +reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) + +# Reaction 97 +reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0]) + +# Reaction 98 +reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) + +# Reaction 99 +reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0]) + +# Reaction 100 +reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 101 +reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) + +# Reaction 102 +reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 103 +reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 104 +reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) + +# Reaction 105 +reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) + +# Reaction 106 +reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 107 +reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0]) + +# Reaction 108 +reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0]) + +# Reaction 109 +reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) + +# Reaction 110 +reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) + +# Reaction 111 +reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 112 +reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) + +# Reaction 113 +reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) + +# Reaction 114 +reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) + +# Reaction 115 +reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], + options='duplicate') + +# Reaction 116 +reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0], + options='duplicate') + +# Reaction 117 +reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 118 +reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0]) + +# Reaction 119 +reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0]) + +# Reaction 120 +reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0]) + +# Reaction 121 +reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0]) + +# Reaction 122 +reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0]) + +# Reaction 123 +reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 124 +reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 125 +reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0]) + +# Reaction 126 +reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0]) + +# Reaction 127 +reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0]) + +# Reaction 128 +reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 129 +reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 130 +reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0]) + +# Reaction 131 +falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', + kf=[5.000000e+13, 0.0, 0.0], + kf0=[2.690000e+28, -3.74, 1936.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) + +# Reaction 132 +reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0]) + +# Reaction 133 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) + +# Reaction 134 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 135 +reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0]) + +# Reaction 136 +reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) + +# Reaction 137 +reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0]) + +# Reaction 138 +reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0]) + +# Reaction 139 +reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) + +# Reaction 140 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.5, 4510.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) + +# Reaction 141 +reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 142 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) + +# Reaction 143 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) + +# Reaction 144 +reaction('CH2(S) + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) + +# Reaction 145 +reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 147 +falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', + kf=[4.820000e+17, -1.16, 1145.0], + kf0=[1.880000e+38, -6.36, 5040.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) + +# Reaction 148 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0]) + +# Reaction 150 +reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0]) + +# Reaction 151 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) + +# Reaction 153 +reaction('CH2(S) + CO2 <=> CO + CH2O', [1.400000e+13, 0.0, 0.0]) + +# Reaction 154 +reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0]) + +# Reaction 155 +reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0]) + +# Reaction 156 +reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0]) + +# Reaction 157 +reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) + +# Reaction 158 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[6.770000e+16, -1.18, 654.0], + kf0=[3.400000e+41, -7.03, 2762.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0)) + +# Reaction 159 +reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0]) + +# Reaction 160 +reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0]) + +# Reaction 161 +reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0]) + +# Reaction 162 +reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) + +# Reaction 163 +reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) + +# Reaction 164 +reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) + +# Reaction 165 +reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) + +# Reaction 166 +reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0]) + +# Reaction 167 +three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0') + +# Reaction 168 +reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) + +# Reaction 169 +reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0]) + +# Reaction 170 +reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0]) + +# Reaction 171 +reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0]) + +# Reaction 172 +reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0]) + +# Reaction 173 +reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) + +# Reaction 174 +falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', + kf=[8.000000e+12, 0.44, 86770.0], + kf0=[1.580000e+51, -9.3, 97800.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) + +# Reaction 175 +reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0]) + +# Reaction 176 +reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0]) + +# Reaction 177 +reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 178 +reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0]) + +# Reaction 179 +reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) + +# Reaction 180 +reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0]) + +# Reaction 181 +reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0]) + +# Reaction 182 +reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0]) + +# Reaction 183 +reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0]) + +# Reaction 184 +reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) + +# Reaction 185 +falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', + kf=[7.910000e+10, 0.0, 56020.0], + kf0=[6.370000e+14, 0.0, 56640.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0') + +# Reaction 186 +reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) + +# Reaction 187 +three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 188 +reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) + +# Reaction 189 +reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0]) + +# Reaction 190 +reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 191 +reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0]) + +# Reaction 192 +reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0]) + +# Reaction 194 +reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0]) + +# Reaction 195 +reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0]) + +# Reaction 196 +reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0]) + +# Reaction 197 +reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0]) + +# Reaction 198 +reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) + +# Reaction 199 +reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0]) + +# Reaction 200 +reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0]) + +# Reaction 201 +reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0]) + +# Reaction 202 +reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0]) + +# Reaction 203 +reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0]) + +# Reaction 204 +reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) + +# Reaction 205 +three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 206 +reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 207 +reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 208 +reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0]) + +# Reaction 209 +reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 210 +reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 211 +reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 212 +three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 213 +reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) + +# Reaction 214 +reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0]) + +# Reaction 215 +reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0]) + +# Reaction 216 +reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0]) + +# Reaction 217 +reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) + +# Reaction 218 +reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 219 +reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0]) + +# Reaction 220 +reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0]) + +# Reaction 221 +reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0]) + +# Reaction 222 +reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0]) + +# Reaction 223 +reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0]) + +# Reaction 224 +reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0]) + +# Reaction 225 +reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 226 +reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) + +# Reaction 227 +three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 228 +reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) + +# Reaction 229 +reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) + +# Reaction 230 +three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 231 +reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) + +# Reaction 232 +reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0]) + +# Reaction 233 +reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0]) + +# Reaction 234 +reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0]) + +# Reaction 235 +reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0]) + +# Reaction 236 +reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) + +# Reaction 237 +falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)', + kf=[3.300000e+13, 0.0, 0.0], + kf0=[1.400000e+26, -3.4, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 238 +reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) + +# Reaction 239 +reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0]) + +# Reaction 240 +reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) + +# Reaction 241 +falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)', + kf=[3.100000e+12, 0.15, 0.0], + kf0=[1.300000e+25, -3.16, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0)) + +# Reaction 242 +reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0]) + +# Reaction 243 +reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0]) + +# Reaction 244 +reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0]) + +# Reaction 245 +reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0]) + +# Reaction 246 +reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0]) + +# Reaction 247 +reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0]) + +# Reaction 248 +reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0]) + +# Reaction 249 +reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 250 +reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 251 +reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 252 +reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 253 +reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 254 +reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 255 +reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0]) + +# Reaction 256 +reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0]) + +# Reaction 257 +reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0]) + +# Reaction 258 +reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0]) + +# Reaction 259 +reaction('HCNN + O2 <=> O + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 260 +reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 261 +reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 262 +reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0]) + +# Reaction 263 +reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0]) + +# Reaction 264 +reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0]) + +# Reaction 265 +reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0]) + +# Reaction 266 +reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0]) + +# Reaction 267 +reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0]) + +# Reaction 268 +reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) + +# Reaction 269 +three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 270 +reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) + +# Reaction 271 +reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0]) + +# Reaction 272 +reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0]) + +# Reaction 273 +reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0]) + +# Reaction 274 +reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 275 +reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0]) + +# Reaction 276 +reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0]) + +# Reaction 277 +reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0]) + +# Reaction 278 +reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0]) + +# Reaction 279 +reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) + +# Reaction 280 +reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0]) + +# Reaction 281 +reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0]) + +# Reaction 282 +reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0]) + +# Reaction 283 +reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0]) + +# Reaction 284 +reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) + +# Reaction 285 +reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0]) + +# Reaction 286 +reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0]) + +# Reaction 287 +reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], + options='duplicate') + +# Reaction 288 +reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) + +# Reaction 289 +falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', + kf=[1.970000e+12, 0.43, -370.0], + kf0=[4.820000e+25, -2.8, 590.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) + +# Reaction 290 +reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0]) + +# Reaction 291 +reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0]) + +# Reaction 292 +reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) + +# Reaction 293 +reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0]) + +# Reaction 294 +reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0]) + +# Reaction 295 +reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0]) + +# Reaction 296 +reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 297 +reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 298 +reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 299 +reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 300 +reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 301 +reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0]) + +# Reaction 302 +reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0]) + +# Reaction 303 +reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0]) + +# Reaction 304 +falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', + kf=[4.865000e+11, 0.422, -1755.0], + kf0=[1.012000e+42, -7.63, 3854.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) + +# Reaction 305 +reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0]) + +# Reaction 306 +reaction('O2 + CH2CHO => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0]) + +# Reaction 307 +reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) + +# Reaction 308 +reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) + +# Reaction 309 +reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) + +# Reaction 310 +reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) + +# Reaction 311 +reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) + +# Reaction 312 +falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', + kf=[9.430000e+12, 0.0, 0.0], + kf0=[2.710000e+74, -16.82, 13065.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0)) + +# Reaction 313 +reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0]) + +# Reaction 314 +reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0]) + +# Reaction 315 +reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0]) + +# Reaction 316 +reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0]) + +# Reaction 317 +reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) + +# Reaction 318 +falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)', + kf=[2.550000e+06, 1.6, 5700.0], + kf0=[3.000000e+63, -14.6, 18170.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) + +# Reaction 319 +reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0]) + +# Reaction 320 +falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[4.420000e+61, -13.545, 11357.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) + +# Reaction 321 +reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0]) + +# Reaction 322 +reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0]) + +# Reaction 323 +reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0]) + +# Reaction 324 +reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 325 +reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) + +# Reaction 326 +reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0]) + +# Reaction 327 +reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) + +# Reaction 328 +reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0]) + +# Reaction 329 +reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0]) + +# Reaction 330 +reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0]) + +# Reaction 331 +reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0]) + +# Reaction 332 +reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0]) + +# Reaction 333 +reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0]) + +# Reaction 334 +reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0]) + +# Reaction 335 +reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0]) + +# Reaction 336 +reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0]) + +# Reaction 337 +reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0]) + +# Reaction 338 +reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0]) + +# Reaction 339 +reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0]) + +# Reaction 340 +reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0]) + +# Reaction 341 +reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0]) + +# Reaction 342 +reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0]) + +# Reaction 343 +reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652]) + +# Reaction 344 +reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0]) + +# Reaction 345 +reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0]) + +# Reaction 346 +reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0]) + +# Reaction 347 +reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0]) + +# Reaction 348 +reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0]) + +# Reaction 349 +reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0]) + +# Reaction 350 +reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0]) + +# Reaction 351 +reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0]) + +# Reaction 352 +reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0]) + +# Reaction 353 +reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0]) + +# Reaction 354 +reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0]) + +# Reaction 355 +reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0]) + +# Reaction 356 +reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16]) + +# Reaction 357 +reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 358 +reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0]) + +# Reaction 359 +reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0]) + +# Reaction 360 +reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0]) + +# Reaction 361 +reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0]) + +# Reaction 362 +reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0]) + +# Reaction 363 +reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0]) + +# Reaction 364 +reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 365 +reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0]) + +# Reaction 366 +reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 367 +reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 368 +reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0]) + +# Reaction 369 +reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0]) + +# Reaction 370 +reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0]) + +# Reaction 371 +reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0]) + +# Reaction 372 +reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0]) + +# Reaction 373 +reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 374 +reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 375 +reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 376 +reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 377 +reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 378 +reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0]) + +# Reaction 379 +reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 380 +reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0]) + +# Reaction 381 +reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0]) + +# Reaction 382 +reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0]) + +# Reaction 383 +reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0]) + +# Reaction 384 +reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0]) + +# Reaction 385 +reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52]) + +# Reaction 386 +three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4') + +# Reaction 387 +reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0]) + +# Reaction 388 +reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0]) + +# Reaction 389 +reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0]) + +# Reaction 390 +reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0]) + +# Reaction 391 +reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0]) diff --git a/constant/prager/grimech30.cti b/constant/prager/grimech30.cti new file mode 100644 index 0000000..cdd0d6d --- /dev/null +++ b/constant/prager/grimech30.cti @@ -0,0 +1,2373 @@ +""" + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="O H C N Ar E", + species="""H2 H O O2 OH H2O HO2 + H2O2 C CH CH2 CH2(S) CH3 CH4 + CO CO2 HCO CH2O CH2OH CH3O CH3OH + C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO + CH2CO HCCOH N NH NH2 NH3 NNH + NO NO2 N2O HNO CN HCN H2CN + HCNN HCNO HOCN HNCO NCO N2 AR + C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- + C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- + CH3CO CHO3-""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name=u'H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 3500.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note=u'TPIS78') + +species(name=u'H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 3500.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note=u'L7/88') + +species(name=u'O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 3500.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note=u'L1/90') + +species(name=u'O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 3500.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note=u'TPIS89') + +species(name=u'OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06, + -3.88113333E-09, 1.36411470E-12, 3.61508056E+03, + -1.03925458E-01]), + NASA([1000.00, 3500.00], + [ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07, + -8.79461556E-11, 1.17412376E-14, 3.85865700E+03, + 4.47669610E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS78') + +species(name=u'H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 3500.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'L8/89') + +species(name=u'HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 3500.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note=u'L5/89') + +species(name=u'H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 3500.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note=u'L7/88') + +species(name=u'C', + atoms='C:1', + thermo=(NASA([200.00, 1000.00], + [ 2.55423955E+00, -3.21537724E-04, 7.33792245E-07, + -7.32234889E-10, 2.66521446E-13, 8.54438832E+04, + 4.53130848E+00]), + NASA([1000.00, 3500.00], + [ 2.49266888E+00, 4.79889284E-05, -7.24335020E-08, + 3.74291029E-11, -4.87277893E-15, 8.54512953E+04, + 4.80150373E+00])), + transport=gas_transport(geom='atom', + diam=3.298, + well_depth=71.4), + note=u'L11/88') + +species(name=u'CH', + atoms='H:1 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 3500.00], + [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, + -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, + 5.48497999E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'TPIS79') + +species(name=u'CH2', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, + -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, + 1.56253185E+00]), + NASA([1000.00, 3500.00], + [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, + 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, + 6.17119324E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH2(S)', + atoms='H:2 C:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, + -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, + -7.69118967E-01]), + NASA([1000.00, 3500.00], + [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, + 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, + 8.62650169E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'LS/93') + +species(name=u'CH3', + atoms='H:3 C:1', + thermo=(NASA([200.00, 1000.00], + [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, + -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, + 1.60456433E+00]), + NASA([1000.00, 3500.00], + [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, + 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, + 8.48007179E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'L11/89') + +species(name=u'CH4', + atoms='H:4 C:1', + thermo=(NASA([200.00, 1000.00], + [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, + -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, + -4.64130376E+00]), + NASA([1000.00, 3500.00], + [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, + 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, + 1.84373180E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note=u'L8/88') + +species(name=u'CO', + atoms='C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, + 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, + 3.50840928E+00]), + NASA([1000.00, 3500.00], + [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, + 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, + 7.81868772E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note=u'TPIS79') + +species(name=u'CO2', + atoms='C:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, + 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, + 9.90105222E+00]), + NASA([1000.00, 3500.00], + [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, + 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, + 2.27163806E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'L7/88') + +species(name=u'HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, + -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, + 3.39437243E+00]), + NASA([1000.00, 3500.00], + [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, + 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, + 9.79834492E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note=u'L12/89') + +species(name=u'CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, + -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, + 6.02812900E-01]), + NASA([1000.00, 3500.00], + [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, + 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, + 1.36563230E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'CH2OH', + atoms='H:3 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.86388918E+00, 5.59672304E-03, 5.93271791E-06, + -1.04532012E-08, 4.36967278E-12, -3.19391367E+03, + 5.47302243E+00]), + NASA([1000.00, 3500.00], + [ 3.69266569E+00, 8.64576797E-03, -3.75101120E-06, + 7.87234636E-10, -6.48554201E-14, -3.24250627E+03, + 5.81043215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'GUNL93') + +species(name=u'CH3O', + atoms='H:3 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06, + -7.37763600E-09, 2.07561000E-12, 9.78601100E+02, + 1.31521770E+01]), + NASA([1000.00, 3000.00], + [ 3.77079900E+00, 7.87149700E-03, -2.65638400E-06, + 3.94443100E-10, -2.11261600E-14, 1.27832520E+02, + 2.92957500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'121686') + +species(name=u'CH3OH', + atoms='H:4 C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, + -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, + -1.50409823E+00]), + NASA([1000.00, 3500.00], + [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, + 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, + 1.45023623E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0), + note=u'L8/88') + +species(name=u'C2H', + atoms='H:1 C:2', + thermo=(NASA([200.00, 1000.00], + [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, + 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, + 6.22296438E+00]), + NASA([1000.00, 3500.00], + [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, + 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, + 6.63589475E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H2', + atoms='H:2 C:2', + thermo=(NASA([200.00, 1000.00], + [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, + 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, + 1.39397051E+01]), + NASA([1000.00, 3500.00], + [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, + 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, + -1.23028121E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5), + note=u'L1/91') + +species(name=u'C2H3', + atoms='H:3 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, + -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, + 8.51054025E+00]), + NASA([1000.00, 3500.00], + [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, + 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, + 7.78732378E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.0, + rot_relax=1.0), + note=u'L2/92') + +species(name=u'C2H4', + atoms='H:4 C:2', + thermo=(NASA([200.00, 1000.00], + [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, + -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, + 4.09733096E+00]), + NASA([1000.00, 3500.00], + [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, + 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, + 1.03053693E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.971, + well_depth=280.8, + rot_relax=1.5), + note=u'L1/91') + +species(name=u'C2H5', + atoms='H:5 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, + -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, + 4.70720924E+00]), + NASA([1000.00, 3500.00], + [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, + 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, + 1.34624343E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L12/92') + +species(name=u'C2H6', + atoms='H:6 C:2', + thermo=(NASA([200.00, 1000.00], + [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, + -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, + 2.66682316E+00]), + NASA([1000.00, 3500.00], + [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, + 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, + 1.51156107E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=1.5), + note=u'L8/88') + +species(name=u'HCCO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, + 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, + 1.24904170E+01]), + NASA([1000.00, 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diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note=u'L4/85') + +species(name=u'CH2CHO', + atoms='H:3 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.40906200E+00, 1.07385740E-02, 1.89149200E-06, + -7.15858300E-09, 2.86738500E-12, 1.52147660E+03, + 9.55829000E+00]), + NASA([1000.00, 5000.00], + [ 5.97567000E+00, 8.13059100E-03, -2.74362400E-06, + 4.07030400E-10, -2.17601700E-14, 4.90321800E+02, + -5.04525100E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'SAND86') + +species(name=u'CH3CHO', + atoms='H:4 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 6000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note=u'L8/88') + +species(name=u'HCO+', + atoms='H:1 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.74118800E+00, 3.34415170E-03, -1.23971210E-06, + 2.11893880E-10, -1.37041500E-14, 9.88840780E+04, + 2.07861357E+00]), + NASA([1000.00, 5000.00], + [ 2.47397360E+00, 8.67155900E-03, -1.00315000E-05, + 6.71705270E-09, -1.78726740E-12, 9.91466080E+04, + 8.17571187E+00])), + transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'H3O+', + atoms='H:3 E:-1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.49647716E+00, 5.72844920E-03, -1.83953281E-06, + 2.73577439E-10, -1.54093985E-14, 7.09729113E+04, + 7.45850779E+00]), + NASA([1000.00, 6000.00], + [ 3.79295270E+00, -9.10854000E-04, 1.16363549E-05, + -1.21364887E-08, 4.26159663E-12, 7.07512401E+04, + 1.47156856E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'SAND86') + +species(name=u'E-', + atoms='E:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + -1.17246902E+01])), + transport=gas_transport(geom='atom', + diam=3.59, + well_depth=498.0), + note=u'SAND86') + +species(name=u'C2H3O+', + atoms='H:3 C:2 E:-1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, 7.78648320E+04, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, 7.69018650E+04, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.162, + well_depth=224.7, + rot_relax=1.0)) + +species(name=u'CH5O+', + atoms='H:5 C:1 E:-1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.66011500E+00, 7.34150800E-03, 7.17005000E-06, + -8.79319400E-09, 2.39057000E-12, 6.93354670E+04, + 1.12326310E+01]), + NASA([1000.00, 5000.00], + [ 4.02906100E+00, 9.37659300E-03, -3.05025400E-06, + 4.35879300E-10, -2.22472300E-14, 6.85310370E+04, + 2.37819500E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0)) + +species(name=u'O2-', + atoms='E:1 O:2', + thermo=(NASA([298.15, 2008.71], + [ 3.10217180E+00, 2.79808750E-03, -2.26511260E-06, + 8.69165170E-10, -1.27218840E-13, -6.80747930E+03, + 6.76090200E+00]), + NASA([2008.71, 6000.00], + [ 4.25928670E+00, 2.24680720E-04, -5.13979550E-08, + 7.35459780E-12, -3.85586520E-16, -7.24262520E+03, + 4.75996970E-01])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8)) + +species(name=u'OH-', + atoms='H:1 E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 3.43279956E+00, 6.19656310E-04, -1.89930992E-06, + 2.37365946E-09, -8.55103755E-13, -1.82613086E+04, + 1.06053670E+00]), + NASA([1000.00, 6000.00], + [ 2.83405701E+00, 1.07058023E-03, -2.62459398E-07, + 3.08376435E-11, -1.31383862E-15, -1.80186974E+04, + 4.49464762E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'L3/93') + +species(name=u'CO3-', + atoms='C:1 E:1 O:3', + thermo=(NASA([150.00, 339.08], + [ 4.90333500E+00, -1.69939060E-02, 1.02391140E-04, + -1.63537310E-07, 8.82057840E-11, -7.58988410E+04, + 3.41190540E+00]), + NASA([339.08, 3500.00], + [ 9.40855560E-01, 1.90453720E-02, -1.70140370E-05, + 7.08746220E-09, -1.13505000E-12, -7.55591460E+04, + 1.92203080E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO2-', + atoms='H:1 C:1 E:1 O:2', + thermo=(NASA([298.15, 1000.00], + [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, + -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, + 8.87310001E+00]), + NASA([1000.00, 6000.00], + [ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06, + 3.22416463E-10, -1.97122674E-14, -5.87433109E+04, + 6.51021976E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'FormyloxyT01/07') + +species(name=u'O-', + atoms='E:1 O:1', + thermo=(NASA([298.15, 1000.00], + [ 2.90805921E+00, -1.69804907E-03, 2.98069956E-06, + -2.43835127E-09, 7.61229313E-13, 1.14138341E+04, + 2.80339097E+00]), + NASA([1000.00, 6000.00], + [ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08, + -3.18159131E-12, 1.98962894E-16, 1.14822713E+04, + 4.52131018E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'RUS89') + +species(name=u'CH3CO', + atoms='H:3 C:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +species(name=u'CHO3-', + atoms='H:1 C:1 E:1 O:3', + thermo=(NASA([150.00, 244.14], + [ 8.87177390E+00, -1.00012500E-01, 7.37935750E-04, + -2.23146170E-06, 2.62892210E-09, -9.11940140E+04, + -7.96409940E+00]), + NASA([244.14, 3500.50], + [ 8.58985530E-01, 2.24174300E-02, -1.90572650E-05, + 7.92866500E-09, -1.30687420E-12, -9.07472700E+04, + 2.02318330E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], + efficiencies='CO2:3.6 CO:1.75 H2:2.4 H2O:15.4 AR:0.83 CH4:2.0 C2H6:3.0') + +# Reaction 2 +three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 3 +reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0]) + +# Reaction 4 +reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 5 +reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0]) + +# Reaction 6 +reaction('O + CH <=> H + CO', [5.700000e+13, 0.0, 0.0]) + +# Reaction 7 +reaction('O + CH2 <=> H + HCO', [8.000000e+13, 0.0, 0.0]) + +# Reaction 8 +reaction('O + CH2(S) <=> H2 + CO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 9 +reaction('O + CH2(S) <=> H + HCO', [1.500000e+13, 0.0, 0.0]) + +# Reaction 10 +reaction('O + CH3 <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) + +# Reaction 11 +reaction('O + CH4 <=> OH + CH3', [1.020000e+09, 1.5, 8600.0]) + +# Reaction 12 +falloff_reaction('O + CO (+ M) <=> CO2 (+ M)', + kf=[1.800000e+10, 0.0, 2385.0], + kf0=[6.020000e+14, 0.0, 3000.0], + efficiencies='CO2:3.5 CO:1.5 H2:2.0 H2O:6.0 AR:0.5 CH4:2.0 C2H6:3.0 O2:6.0') + +# Reaction 13 +reaction('O + HCO <=> OH + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('O + HCO <=> H + CO2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 15 +reaction('O + CH2O <=> OH + HCO', [3.900000e+13, 0.0, 3540.0]) + +# Reaction 16 +reaction('O + CH2OH <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 17 +reaction('O + CH3O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 18 +reaction('O + CH3OH <=> OH + CH2OH', [3.880000e+05, 2.5, 3100.0]) + +# Reaction 19 +reaction('O + CH3OH <=> OH + CH3O', [1.300000e+05, 2.5, 5000.0]) + +# Reaction 20 +reaction('O + C2H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 21 +reaction('O + C2H2 <=> H + HCCO', [1.350000e+07, 2.0, 1900.0]) + +# Reaction 22 +reaction('O + C2H2 <=> OH + C2H', [4.600000e+19, -1.41, 28950.0]) + +# Reaction 23 +reaction('O + C2H2 <=> CO + CH2', [6.940000e+06, 2.0, 1900.0]) + +# Reaction 24 +reaction('O + C2H3 <=> H + CH2CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 25 +reaction('O + C2H4 <=> CH3 + HCO', [1.250000e+07, 1.83, 220.0]) + +# Reaction 26 +reaction('O + C2H5 <=> CH3 + CH2O', [2.240000e+13, 0.0, 0.0]) + +# Reaction 27 +reaction('O + C2H6 <=> OH + C2H5', [8.980000e+07, 1.92, 5690.0]) + +# Reaction 28 +reaction('O + HCCO <=> H + 2 CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 29 +reaction('O + CH2CO <=> OH + HCCO', [1.000000e+13, 0.0, 8000.0]) + +# Reaction 30 +reaction('O + CH2CO <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) + +# Reaction 31 +reaction('O2 + CO <=> O + CO2', [2.500000e+12, 0.0, 47800.0]) + +# Reaction 32 +reaction('O2 + CH2O <=> HO2 + HCO', [1.000000e+14, 0.0, 40000.0]) + +# Reaction 33 +three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:0.0 AR:0.0 C2H6:1.5 N2:0.0 O2:0.0') + +# Reaction 34 +reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0]) + +# Reaction 35 +reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0]) + +# Reaction 36 +reaction('H + O2 + N2 <=> HO2 + N2', [2.600000e+19, -1.24, 0.0]) + +# Reaction 37 +reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0]) + +# Reaction 38 +reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0]) + +# Reaction 39 +three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0], + efficiencies='CO2:0.0 H2:0.0 H2O:0.0 AR:0.63 CH4:2.0 C2H6:3.0') + +# Reaction 40 +reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0]) + +# Reaction 41 +reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0]) + +# Reaction 42 +reaction('2 H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) + +# Reaction 43 +three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') + +# Reaction 44 +reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0]) + +# Reaction 45 +reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0]) + +# Reaction 46 +reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0]) + +# Reaction 47 +reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0]) + +# Reaction 48 +reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0]) + +# Reaction 49 +reaction('H + CH <=> C + H2', [1.650000e+14, 0.0, 0.0]) + +# Reaction 50 +falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', + kf=[6.000000e+14, 0.0, 0.0], + kf0=[1.040000e+26, -2.76, 1600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) + +# Reaction 51 +reaction('H + CH2(S) <=> CH + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 52 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.390000e+16, -0.534, 536.0], + kf0=[2.620000e+33, -4.76, 2440.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:3.0 C2H6:3.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 53 +reaction('H + CH4 <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) + +# Reaction 54 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[2.470000e+24, -2.57, 425.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 55 +reaction('H + HCO <=> H2 + CO', [7.340000e+13, 0.0, 0.0]) + +# Reaction 56 +falloff_reaction('H + CH2O (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) + +# Reaction 57 +falloff_reaction('H + CH2O (+ M) <=> CH3O (+ M)', + kf=[5.400000e+11, 0.454, 2600.0], + kf0=[2.200000e+30, -4.8, 5560.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) + +# Reaction 58 +reaction('H + CH2O <=> HCO + H2', [5.740000e+07, 1.9, 2742.0]) + +# Reaction 59 +falloff_reaction('H + CH2OH (+ M) <=> CH3OH (+ M)', + kf=[1.055000e+12, 0.5, 86.0], + kf0=[4.360000e+31, -4.65, 5080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 60 +reaction('H + CH2OH <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 61 +reaction('H + CH2OH <=> OH + CH3', [1.650000e+11, 0.65, -284.0]) + +# Reaction 62 +reaction('H + CH2OH <=> CH2(S) + H2O', [3.280000e+13, -0.09, 610.0]) + +# Reaction 63 +falloff_reaction('H + CH3O (+ M) <=> CH3OH (+ M)', + kf=[2.430000e+12, 0.515, 50.0], + kf0=[4.660000e+41, -7.44, 14080.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7, T3=100.0, T1=90000.0, T2=10000.0)) + +# Reaction 64 +reaction('H + CH3O <=> H + CH2OH', [4.150000e+07, 1.63, 1924.0]) + +# Reaction 65 +reaction('H + CH3O <=> H2 + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('H + CH3O <=> OH + CH3', [1.500000e+12, 0.5, -110.0]) + +# Reaction 67 +reaction('H + CH3O <=> CH2(S) + H2O', [2.620000e+14, -0.23, 1070.0]) + +# Reaction 68 +reaction('H + CH3OH <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) + +# Reaction 69 +reaction('H + CH3OH <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) + +# Reaction 70 +falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', + kf=[1.000000e+17, -1.0, 0.0], + kf0=[3.750000e+33, -4.8, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) + +# Reaction 71 +falloff_reaction('H + C2H2 (+ M) <=> C2H3 (+ M)', + kf=[5.600000e+12, 0.0, 2400.0], + kf0=[3.800000e+40, -7.27, 7220.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7507, T3=98.5, T1=1302.0, T2=4167.0)) + +# Reaction 72 +falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) + +# Reaction 73 +reaction('H + C2H3 <=> H2 + C2H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 74 +falloff_reaction('H + C2H4 (+ M) <=> C2H5 (+ M)', + kf=[5.400000e+11, 0.454, 1820.0], + kf0=[6.000000e+41, -7.62, 6970.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.9753, T3=210.0, T1=984.0, T2=4374.0)) + +# Reaction 75 +reaction('H + C2H4 <=> C2H3 + H2', [1.325000e+06, 2.53, 12240.0]) + +# Reaction 76 +falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', + kf=[5.210000e+17, -0.99, 1580.0], + kf0=[1.990000e+41, -7.08, 6685.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 77 +reaction('H + C2H5 <=> H2 + C2H4', [2.000000e+12, 0.0, 0.0]) + +# Reaction 78 +reaction('H + C2H6 <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) + +# Reaction 79 +reaction('H + HCCO <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 80 +reaction('H + CH2CO <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) + +# Reaction 81 +reaction('H + CH2CO <=> CH3 + CO', [1.130000e+13, 0.0, 3428.0]) + +# Reaction 82 +reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) + +# Reaction 83 +falloff_reaction('H2 + CO (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84350.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) + +# Reaction 84 +reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0]) + +# Reaction 85 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[7.400000e+13, -0.37, 0.0], + kf0=[2.300000e+18, -0.9, -1700.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) + +# Reaction 86 +reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0]) + +# Reaction 87 +reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0], + options='duplicate') + +# Reaction 88 +reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], + options='duplicate') + +# Reaction 89 +reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0], + options='duplicate') + +# Reaction 90 +reaction('OH + C <=> H + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 91 +reaction('OH + CH <=> H + HCO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 92 +reaction('OH + CH2 <=> H + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 93 +reaction('OH + CH2 <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) + +# Reaction 94 +reaction('OH + CH2(S) <=> H + CH2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 95 +falloff_reaction('OH + CH3 (+ M) <=> CH3OH (+ M)', + kf=[2.790000e+18, -1.43, 1330.0], + kf0=[4.000000e+36, -5.92, 3140.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.412, T3=195.0, T1=5900.0, T2=6394.0)) + +# Reaction 96 +reaction('OH + CH3 <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) + +# Reaction 97 +reaction('OH + CH3 <=> CH2(S) + H2O', [6.440000e+17, -1.34, 1417.0]) + +# Reaction 98 +reaction('OH + CH4 <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) + +# Reaction 99 +reaction('OH + CO <=> H + CO2', [4.760000e+07, 1.228, 70.0]) + +# Reaction 100 +reaction('OH + HCO <=> H2O + CO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 101 +reaction('OH + CH2O <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) + +# Reaction 102 +reaction('OH + CH2OH <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 103 +reaction('OH + CH3O <=> H2O + CH2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 104 +reaction('OH + CH3OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) + +# Reaction 105 +reaction('OH + CH3OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) + +# Reaction 106 +reaction('OH + C2H <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 107 +reaction('OH + C2H2 <=> H + CH2CO', [2.180000e-04, 4.5, -1000.0]) + +# Reaction 108 +reaction('OH + C2H2 <=> H + HCCOH', [5.040000e+05, 2.3, 13500.0]) + +# Reaction 109 +reaction('OH + C2H2 <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) + +# Reaction 110 +reaction('OH + C2H2 <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) + +# Reaction 111 +reaction('OH + C2H3 <=> H2O + C2H2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 112 +reaction('OH + C2H4 <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) + +# Reaction 113 +reaction('OH + C2H6 <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) + +# Reaction 114 +reaction('OH + CH2CO <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) + +# Reaction 115 +reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], + options='duplicate') + +# Reaction 116 +reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0], + options='duplicate') + +# Reaction 117 +reaction('HO2 + CH2 <=> OH + CH2O', [2.000000e+13, 0.0, 0.0]) + +# Reaction 118 +reaction('HO2 + CH3 <=> O2 + CH4', [1.000000e+12, 0.0, 0.0]) + +# Reaction 119 +reaction('HO2 + CH3 <=> OH + CH3O', [3.780000e+13, 0.0, 0.0]) + +# Reaction 120 +reaction('HO2 + CO <=> OH + CO2', [1.500000e+14, 0.0, 23600.0]) + +# Reaction 121 +reaction('HO2 + CH2O <=> HCO + H2O2', [5.600000e+06, 2.0, 12000.0]) + +# Reaction 122 +reaction('C + O2 <=> O + CO', [5.800000e+13, 0.0, 576.0]) + +# Reaction 123 +reaction('C + CH2 <=> H + C2H', [5.000000e+13, 0.0, 0.0]) + +# Reaction 124 +reaction('C + CH3 <=> H + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 125 +reaction('CH + O2 <=> O + HCO', [6.710000e+13, 0.0, 0.0]) + +# Reaction 126 +reaction('CH + H2 <=> H + CH2', [1.080000e+14, 0.0, 3110.0]) + +# Reaction 127 +reaction('CH + H2O <=> H + CH2O', [5.710000e+12, 0.0, -755.0]) + +# Reaction 128 +reaction('CH + CH2 <=> H + C2H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 129 +reaction('CH + CH3 <=> H + C2H3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 130 +reaction('CH + CH4 <=> H + C2H4', [6.000000e+13, 0.0, 0.0]) + +# Reaction 131 +falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', + kf=[5.000000e+13, 0.0, 0.0], + kf0=[2.690000e+28, -3.74, 1936.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) + +# Reaction 132 +reaction('CH + CO2 <=> HCO + CO', [1.900000e+14, 0.0, 15792.0]) + +# Reaction 133 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) + +# Reaction 134 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 135 +reaction('CH2 + O2 => OH + H + CO', [5.000000e+12, 0.0, 1500.0]) + +# Reaction 136 +reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) + +# Reaction 137 +reaction('2 CH2 <=> H2 + C2H2', [1.600000e+15, 0.0, 11944.0]) + +# Reaction 138 +reaction('CH2 + CH3 <=> H + C2H4', [4.000000e+13, 0.0, 0.0]) + +# Reaction 139 +reaction('CH2 + CH4 <=> 2 CH3', [2.460000e+06, 2.0, 8270.0]) + +# Reaction 140 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.5, 4510.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) + +# Reaction 141 +reaction('CH2 + HCCO <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 142 +reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) + +# Reaction 143 +reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) + +# Reaction 144 +reaction('CH2(S) + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) + +# Reaction 145 +reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 147 +falloff_reaction('CH2(S) + H2O (+ M) <=> CH3OH (+ M)', + kf=[4.820000e+17, -1.16, 1145.0], + kf0=[1.880000e+38, -6.36, 5040.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) + +# Reaction 148 +reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2(S) + CH3 <=> H + C2H4', [1.200000e+13, 0.0, -570.0]) + +# Reaction 150 +reaction('CH2(S) + CH4 <=> 2 CH3', [1.600000e+13, 0.0, -570.0]) + +# Reaction 151 +reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) + +# Reaction 153 +reaction('CH2(S) + CO2 <=> CO + CH2O', [1.400000e+13, 0.0, 0.0]) + +# Reaction 154 +reaction('CH2(S) + C2H6 <=> CH3 + C2H5', [4.000000e+13, 0.0, -550.0]) + +# Reaction 155 +reaction('CH3 + O2 <=> O + CH3O', [3.560000e+13, 0.0, 30480.0]) + +# Reaction 156 +reaction('CH3 + O2 <=> OH + CH2O', [2.310000e+12, 0.0, 20315.0]) + +# Reaction 157 +reaction('CH3 + H2O2 <=> HO2 + CH4', [2.450000e+04, 2.47, 5180.0]) + +# Reaction 158 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[6.770000e+16, -1.18, 654.0], + kf0=[3.400000e+41, -7.03, 2762.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.619, T3=73.2, T1=1180.0, T2=9999.0)) + +# Reaction 159 +reaction('2 CH3 <=> H + C2H5', [6.840000e+12, 0.1, 10600.0]) + +# Reaction 160 +reaction('CH3 + HCO <=> CH4 + CO', [2.648000e+13, 0.0, 0.0]) + +# Reaction 161 +reaction('CH3 + CH2O <=> HCO + CH4', [3.320000e+03, 2.81, 5860.0]) + +# Reaction 162 +reaction('CH3 + CH3OH <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) + +# Reaction 163 +reaction('CH3 + CH3OH <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) + +# Reaction 164 +reaction('CH3 + C2H4 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) + +# Reaction 165 +reaction('CH3 + C2H6 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) + +# Reaction 166 +reaction('HCO + H2O <=> H + CO + H2O', [1.500000e+18, -1.0, 17000.0]) + +# Reaction 167 +three_body_reaction('HCO + M <=> H + CO + M', [1.870000e+17, -1.0, 17000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:0.0 CH4:2.0 C2H6:3.0') + +# Reaction 168 +reaction('HCO + O2 <=> HO2 + CO', [1.345000e+13, 0.0, 400.0]) + +# Reaction 169 +reaction('CH2OH + O2 <=> HO2 + CH2O', [1.800000e+13, 0.0, 900.0]) + +# Reaction 170 +reaction('CH3O + O2 <=> HO2 + CH2O', [4.280000e-13, 7.6, -3530.0]) + +# Reaction 171 +reaction('C2H + O2 <=> HCO + CO', [1.000000e+13, 0.0, -755.0]) + +# Reaction 172 +reaction('C2H + H2 <=> H + C2H2', [5.680000e+10, 0.9, 1993.0]) + +# Reaction 173 +reaction('C2H3 + O2 <=> HCO + CH2O', [4.580000e+16, -1.39, 1015.0]) + +# Reaction 174 +falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', + kf=[8.000000e+12, 0.44, 86770.0], + kf0=[1.580000e+51, -9.3, 97800.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) + +# Reaction 175 +reaction('C2H5 + O2 <=> HO2 + C2H4', [8.400000e+11, 0.0, 3875.0]) + +# Reaction 176 +reaction('HCCO + O2 <=> OH + 2 CO', [3.200000e+12, 0.0, 854.0]) + +# Reaction 177 +reaction('2 HCCO <=> 2 CO + C2H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 178 +reaction('N + NO <=> N2 + O', [2.700000e+13, 0.0, 355.0]) + +# Reaction 179 +reaction('N + O2 <=> NO + O', [9.000000e+09, 1.0, 6500.0]) + +# Reaction 180 +reaction('N + OH <=> NO + H', [3.360000e+13, 0.0, 385.0]) + +# Reaction 181 +reaction('N2O + O <=> N2 + O2', [1.400000e+12, 0.0, 10810.0]) + +# Reaction 182 +reaction('N2O + O <=> 2 NO', [2.900000e+13, 0.0, 23150.0]) + +# Reaction 183 +reaction('N2O + H <=> N2 + OH', [3.870000e+14, 0.0, 18880.0]) + +# Reaction 184 +reaction('N2O + OH <=> N2 + HO2', [2.000000e+12, 0.0, 21060.0]) + +# Reaction 185 +falloff_reaction('N2O (+ M) <=> N2 + O (+ M)', + kf=[7.910000e+10, 0.0, 56020.0], + kf0=[6.370000e+14, 0.0, 56640.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.625 CH4:2.0 C2H6:3.0') + +# Reaction 186 +reaction('HO2 + NO <=> NO2 + OH', [2.110000e+12, 0.0, -480.0]) + +# Reaction 187 +three_body_reaction('NO + O + M <=> NO2 + M', [1.060000e+20, -1.41, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 188 +reaction('NO2 + O <=> NO + O2', [3.900000e+12, 0.0, -240.0]) + +# Reaction 189 +reaction('NO2 + H <=> NO + OH', [1.320000e+14, 0.0, 360.0]) + +# Reaction 190 +reaction('NH + O <=> NO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 191 +reaction('NH + H <=> N + H2', [3.200000e+13, 0.0, 330.0]) + +# Reaction 192 +reaction('NH + OH <=> HNO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('NH + OH <=> N + H2O', [2.000000e+09, 1.2, 0.0]) + +# Reaction 194 +reaction('NH + O2 <=> HNO + O', [4.610000e+05, 2.0, 6500.0]) + +# Reaction 195 +reaction('NH + O2 <=> NO + OH', [1.280000e+06, 1.5, 100.0]) + +# Reaction 196 +reaction('NH + N <=> N2 + H', [1.500000e+13, 0.0, 0.0]) + +# Reaction 197 +reaction('NH + H2O <=> HNO + H2', [2.000000e+13, 0.0, 13850.0]) + +# Reaction 198 +reaction('NH + NO <=> N2 + OH', [2.160000e+13, -0.23, 0.0]) + +# Reaction 199 +reaction('NH + NO <=> N2O + H', [3.650000e+14, -0.45, 0.0]) + +# Reaction 200 +reaction('NH2 + O <=> OH + NH', [3.000000e+12, 0.0, 0.0]) + +# Reaction 201 +reaction('NH2 + O <=> H + HNO', [3.900000e+13, 0.0, 0.0]) + +# Reaction 202 +reaction('NH2 + H <=> NH + H2', [4.000000e+13, 0.0, 3650.0]) + +# Reaction 203 +reaction('NH2 + OH <=> NH + H2O', [9.000000e+07, 1.5, -460.0]) + +# Reaction 204 +reaction('NNH <=> N2 + H', [3.300000e+08, 0.0, 0.0]) + +# Reaction 205 +three_body_reaction('NNH + M <=> N2 + H + M', [1.300000e+14, -0.11, 4980.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 206 +reaction('NNH + O2 <=> HO2 + N2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 207 +reaction('NNH + O <=> OH + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 208 +reaction('NNH + O <=> NH + NO', [7.000000e+13, 0.0, 0.0]) + +# Reaction 209 +reaction('NNH + H <=> H2 + N2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 210 +reaction('NNH + OH <=> H2O + N2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 211 +reaction('NNH + CH3 <=> CH4 + N2', [2.500000e+13, 0.0, 0.0]) + +# Reaction 212 +three_body_reaction('H + NO + M <=> HNO + M', [4.480000e+19, -1.32, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 213 +reaction('HNO + O <=> NO + OH', [2.500000e+13, 0.0, 0.0]) + +# Reaction 214 +reaction('HNO + H <=> H2 + NO', [9.000000e+11, 0.72, 660.0]) + +# Reaction 215 +reaction('HNO + OH <=> NO + H2O', [1.300000e+07, 1.9, -950.0]) + +# Reaction 216 +reaction('HNO + O2 <=> HO2 + NO', [1.000000e+13, 0.0, 13000.0]) + +# Reaction 217 +reaction('CN + O <=> CO + N', [7.700000e+13, 0.0, 0.0]) + +# Reaction 218 +reaction('CN + OH <=> NCO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 219 +reaction('CN + H2O <=> HCN + OH', [8.000000e+12, 0.0, 7460.0]) + +# Reaction 220 +reaction('CN + O2 <=> NCO + O', [6.140000e+12, 0.0, -440.0]) + +# Reaction 221 +reaction('CN + H2 <=> HCN + H', [2.950000e+05, 2.45, 2240.0]) + +# Reaction 222 +reaction('NCO + O <=> NO + CO', [2.350000e+13, 0.0, 0.0]) + +# Reaction 223 +reaction('NCO + H <=> NH + CO', [5.400000e+13, 0.0, 0.0]) + +# Reaction 224 +reaction('NCO + OH <=> NO + H + CO', [2.500000e+12, 0.0, 0.0]) + +# Reaction 225 +reaction('NCO + N <=> N2 + CO', [2.000000e+13, 0.0, 0.0]) + +# Reaction 226 +reaction('NCO + O2 <=> NO + CO2', [2.000000e+12, 0.0, 20000.0]) + +# Reaction 227 +three_body_reaction('NCO + M <=> N + CO + M', [3.100000e+14, 0.0, 54050.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 228 +reaction('NCO + NO <=> N2O + CO', [1.900000e+17, -1.52, 740.0]) + +# Reaction 229 +reaction('NCO + NO <=> N2 + CO2', [3.800000e+18, -2.0, 800.0]) + +# Reaction 230 +three_body_reaction('HCN + M <=> H + CN + M', [1.040000e+29, -3.3, 126600.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 231 +reaction('HCN + O <=> NCO + H', [2.030000e+04, 2.64, 4980.0]) + +# Reaction 232 +reaction('HCN + O <=> NH + CO', [5.070000e+03, 2.64, 4980.0]) + +# Reaction 233 +reaction('HCN + O <=> CN + OH', [3.910000e+09, 1.58, 26600.0]) + +# Reaction 234 +reaction('HCN + OH <=> HOCN + H', [1.100000e+06, 2.03, 13370.0]) + +# Reaction 235 +reaction('HCN + OH <=> HNCO + H', [4.400000e+03, 2.26, 6400.0]) + +# Reaction 236 +reaction('HCN + OH <=> NH2 + CO', [1.600000e+02, 2.56, 9000.0]) + +# Reaction 237 +falloff_reaction('H + HCN (+ M) <=> H2CN (+ M)', + kf=[3.300000e+13, 0.0, 0.0], + kf0=[1.400000e+26, -3.4, 1900.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 238 +reaction('H2CN + N <=> N2 + CH2', [6.000000e+13, 0.0, 400.0]) + +# Reaction 239 +reaction('C + N2 <=> CN + N', [6.300000e+13, 0.0, 46020.0]) + +# Reaction 240 +reaction('CH + N2 <=> HCN + N', [3.120000e+09, 0.88, 20130.0]) + +# Reaction 241 +falloff_reaction('CH + N2 (+ M) <=> HCNN (+ M)', + kf=[3.100000e+12, 0.15, 0.0], + kf0=[1.300000e+25, -3.16, 740.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:1.0 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.667, T3=235.0, T1=2117.0, T2=4536.0)) + +# Reaction 242 +reaction('CH2 + N2 <=> HCN + NH', [1.000000e+13, 0.0, 74000.0]) + +# Reaction 243 +reaction('CH2(S) + N2 <=> NH + HCN', [1.000000e+11, 0.0, 65000.0]) + +# Reaction 244 +reaction('C + NO <=> CN + O', [1.900000e+13, 0.0, 0.0]) + +# Reaction 245 +reaction('C + NO <=> CO + N', [2.900000e+13, 0.0, 0.0]) + +# Reaction 246 +reaction('CH + NO <=> HCN + O', [4.100000e+13, 0.0, 0.0]) + +# Reaction 247 +reaction('CH + NO <=> H + NCO', [1.620000e+13, 0.0, 0.0]) + +# Reaction 248 +reaction('CH + NO <=> N + HCO', [2.460000e+13, 0.0, 0.0]) + +# Reaction 249 +reaction('CH2 + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 250 +reaction('CH2 + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 251 +reaction('CH2 + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 252 +reaction('CH2(S) + NO <=> H + HNCO', [3.100000e+17, -1.38, 1270.0]) + +# Reaction 253 +reaction('CH2(S) + NO <=> OH + HCN', [2.900000e+14, -0.69, 760.0]) + +# Reaction 254 +reaction('CH2(S) + NO <=> H + HCNO', [3.800000e+13, -0.36, 580.0]) + +# Reaction 255 +reaction('CH3 + NO <=> HCN + H2O', [9.600000e+13, 0.0, 28800.0]) + +# Reaction 256 +reaction('CH3 + NO <=> H2CN + OH', [1.000000e+12, 0.0, 21750.0]) + +# Reaction 257 +reaction('HCNN + O <=> CO + H + N2', [2.200000e+13, 0.0, 0.0]) + +# Reaction 258 +reaction('HCNN + O <=> HCN + NO', [2.000000e+12, 0.0, 0.0]) + +# Reaction 259 +reaction('HCNN + O2 <=> O + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 260 +reaction('HCNN + OH <=> H + HCO + N2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 261 +reaction('HCNN + H <=> CH2 + N2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 262 +reaction('HNCO + O <=> NH + CO2', [9.800000e+07, 1.41, 8500.0]) + +# Reaction 263 +reaction('HNCO + O <=> HNO + CO', [1.500000e+08, 1.57, 44000.0]) + +# Reaction 264 +reaction('HNCO + O <=> NCO + OH', [2.200000e+06, 2.11, 11400.0]) + +# Reaction 265 +reaction('HNCO + H <=> NH2 + CO', [2.250000e+07, 1.7, 3800.0]) + +# Reaction 266 +reaction('HNCO + H <=> H2 + NCO', [1.050000e+05, 2.5, 13300.0]) + +# Reaction 267 +reaction('HNCO + OH <=> NCO + H2O', [3.300000e+07, 1.5, 3600.0]) + +# Reaction 268 +reaction('HNCO + OH <=> NH2 + CO2', [3.300000e+06, 1.5, 3600.0]) + +# Reaction 269 +three_body_reaction('HNCO + M <=> NH + CO + M', [1.180000e+16, 0.0, 84720.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0') + +# Reaction 270 +reaction('HCNO + H <=> H + HNCO', [2.100000e+15, -0.69, 2850.0]) + +# Reaction 271 +reaction('HCNO + H <=> OH + HCN', [2.700000e+11, 0.18, 2120.0]) + +# Reaction 272 +reaction('HCNO + H <=> NH2 + CO', [1.700000e+14, -0.75, 2890.0]) + +# Reaction 273 +reaction('HOCN + H <=> H + HNCO', [2.000000e+07, 2.0, 2000.0]) + +# Reaction 274 +reaction('HCCO + NO <=> HCNO + CO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 275 +reaction('CH3 + N <=> H2CN + H', [6.100000e+14, -0.31, 290.0]) + +# Reaction 276 +reaction('CH3 + N <=> HCN + H2', [3.700000e+12, 0.15, -90.0]) + +# Reaction 277 +reaction('NH3 + H <=> NH2 + H2', [5.400000e+05, 2.4, 9915.0]) + +# Reaction 278 +reaction('NH3 + OH <=> NH2 + H2O', [5.000000e+07, 1.6, 955.0]) + +# Reaction 279 +reaction('NH3 + O <=> NH2 + OH', [9.400000e+06, 1.94, 6460.0]) + +# Reaction 280 +reaction('NH + CO2 <=> HNO + CO', [1.000000e+13, 0.0, 14350.0]) + +# Reaction 281 +reaction('CN + NO2 <=> NCO + NO', [6.160000e+15, -0.752, 345.0]) + +# Reaction 282 +reaction('NCO + NO2 <=> N2O + CO2', [3.250000e+12, 0.0, -705.0]) + +# Reaction 283 +reaction('N + CO2 <=> NO + CO', [3.000000e+12, 0.0, 11300.0]) + +# Reaction 284 +reaction('O + CH3 => H + H2 + CO', [3.370000e+13, 0.0, 0.0]) + +# Reaction 285 +reaction('O + C2H4 <=> H + CH2CHO', [6.700000e+06, 1.83, 220.0]) + +# Reaction 286 +reaction('O + C2H5 <=> H + CH3CHO', [1.096000e+14, 0.0, 0.0]) + +# Reaction 287 +reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0], + options='duplicate') + +# Reaction 288 +reaction('OH + CH3 => H2 + CH2O', [8.000000e+09, 0.5, -1755.0]) + +# Reaction 289 +falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', + kf=[1.970000e+12, 0.43, -370.0], + kf0=[4.820000e+25, -2.8, 590.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) + +# Reaction 290 +reaction('CH2 + O2 => 2 H + CO2', [5.800000e+12, 0.0, 1500.0]) + +# Reaction 291 +reaction('CH2 + O2 <=> O + CH2O', [2.400000e+12, 0.0, 1500.0]) + +# Reaction 292 +reaction('CH2 + CH2 => 2 H + C2H2', [2.000000e+14, 0.0, 10989.0]) + +# Reaction 293 +reaction('CH2(S) + H2O => H2 + CH2O', [6.820000e+10, 0.25, -935.0]) + +# Reaction 294 +reaction('C2H3 + O2 <=> O + CH2CHO', [3.030000e+11, 0.29, 11.0]) + +# Reaction 295 +reaction('C2H3 + O2 <=> HO2 + C2H2', [1.337000e+06, 1.61, -384.0]) + +# Reaction 296 +reaction('O + CH3CHO <=> OH + CH2CHO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 297 +reaction('O + CH3CHO => OH + CH3 + CO', [2.920000e+12, 0.0, 1808.0]) + +# Reaction 298 +reaction('O2 + CH3CHO => HO2 + CH3 + CO', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 299 +reaction('H + CH3CHO <=> CH2CHO + H2', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 300 +reaction('H + CH3CHO => CH3 + H2 + CO', [2.050000e+09, 1.16, 2405.0]) + +# Reaction 301 +reaction('OH + CH3CHO => CH3 + H2O + CO', [2.343000e+10, 0.73, -1113.0]) + +# Reaction 302 +reaction('HO2 + CH3CHO => CH3 + H2O2 + CO', [3.010000e+12, 0.0, 11923.0]) + +# Reaction 303 +reaction('CH3 + CH3CHO => CH3 + CH4 + CO', [2.720000e+06, 1.77, 5920.0]) + +# Reaction 304 +falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', + kf=[4.865000e+11, 0.422, -1755.0], + kf0=[1.012000e+42, -7.63, 3854.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) + +# Reaction 305 +reaction('O + CH2CHO => H + CH2 + CO2', [1.500000e+14, 0.0, 0.0]) + +# Reaction 306 +reaction('O2 + CH2CHO => OH + CO + CH2O', [1.810000e+10, 0.0, 0.0]) + +# Reaction 307 +reaction('O2 + CH2CHO => OH + 2 HCO', [2.350000e+10, 0.0, 0.0]) + +# Reaction 308 +reaction('H + CH2CHO <=> CH3 + HCO', [2.200000e+13, 0.0, 0.0]) + +# Reaction 309 +reaction('H + CH2CHO <=> CH2CO + H2', [1.100000e+13, 0.0, 0.0]) + +# Reaction 310 +reaction('OH + CH2CHO <=> H2O + CH2CO', [1.200000e+13, 0.0, 0.0]) + +# Reaction 311 +reaction('OH + CH2CHO <=> HCO + CH2OH', [3.010000e+13, 0.0, 0.0]) + +# Reaction 312 +falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', + kf=[9.430000e+12, 0.0, 0.0], + kf0=[2.710000e+74, -16.82, 13065.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1527, T3=291.0, T1=2742.0, T2=7748.0)) + +# Reaction 313 +reaction('O + C3H8 <=> OH + C3H7', [1.930000e+05, 2.68, 3716.0]) + +# Reaction 314 +reaction('H + C3H8 <=> C3H7 + H2', [1.320000e+06, 2.54, 6756.0]) + +# Reaction 315 +reaction('OH + C3H8 <=> C3H7 + H2O', [3.160000e+07, 1.8, 934.0]) + +# Reaction 316 +reaction('C3H7 + H2O2 <=> HO2 + C3H8', [3.780000e+02, 2.72, 1500.0]) + +# Reaction 317 +reaction('CH3 + C3H8 <=> C3H7 + CH4', [9.030000e-01, 3.65, 7154.0]) + +# Reaction 318 +falloff_reaction('CH3 + C2H4 (+ M) <=> C3H7 (+ M)', + kf=[2.550000e+06, 1.6, 5700.0], + kf0=[3.000000e+63, -14.6, 18170.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.1894, T3=277.0, T1=8748.0, T2=7891.0)) + +# Reaction 319 +reaction('O + C3H7 <=> C2H5 + CH2O', [9.640000e+13, 0.0, 0.0]) + +# Reaction 320 +falloff_reaction('H + C3H7 (+ M) <=> C3H8 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[4.420000e+61, -13.545, 11357.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.315, T3=369.0, T1=3285.0, T2=6667.0)) + +# Reaction 321 +reaction('H + C3H7 <=> CH3 + C2H5', [4.060000e+06, 2.19, 890.0]) + +# Reaction 322 +reaction('OH + C3H7 <=> C2H5 + CH2OH', [2.410000e+13, 0.0, 0.0]) + +# Reaction 323 +reaction('HO2 + C3H7 <=> O2 + C3H8', [2.550000e+10, 0.255, -943.0]) + +# Reaction 324 +reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) + +# Reaction 325 +reaction('CH3 + C3H7 <=> 2 C2H5', [1.927000e+13, -0.32, 0.0]) + +# Reaction 326 +reaction('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0]) + +# Reaction 327 +reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) + +# Reaction 328 +reaction('HCO+ + H2O <=> H3O+ + CO', [1.510000e+15, 0.0, 0.0]) + +# Reaction 329 +reaction('H3O+ + E- <=> H2O + H', [2.290000e+18, -0.5, 0.0]) + +# Reaction 330 +reaction('H3O+ + E- <=> OH + H + H', [7.950000e+21, -1.37, 0.0]) + +# Reaction 331 +reaction('H3O+ + E- <=> H2 + OH', [1.250000e+19, -0.5, 0.0]) + +# Reaction 332 +reaction('H3O+ + E- <=> O + H2 + H', [6.000000e+17, -0.3, 0.0]) + +# Reaction 333 +reaction('H3O+ + C <=> HCO+ + H2', [6.020000e+12, 0.0, 0.0]) + +# Reaction 334 +reaction('HCO+ + CH2CO <=> C2H3O+ + CO', [1.260000e+15, -0.05, 0.0]) + +# Reaction 335 +reaction('HCO+ + CH3 <=> C2H3O+ + H', [7.760000e+14, -0.01, 0.0]) + +# Reaction 336 +reaction('C2H3O+ + E- <=> CH2CO + H', [2.290000e+18, -0.5, 0.0]) + +# Reaction 337 +reaction('H3O+ + CH2CO <=> C2H3O+ + H2O', [1.200000e+15, 0.0, 0.0]) + +# Reaction 338 +reaction('C2H3O+ + E- <=> CO + CH3', [2.400000e+17, -0.05, 0.0]) + +# Reaction 339 +reaction('C2H3O+ + O <=> HCO+ + CH2O', [2.000000e+14, 0.0, 0.0]) + +# Reaction 340 +reaction('HCO+ + CH3OH <=> CH5O+ + CO', [8.710000e+14, -0.06, 0.0]) + +# Reaction 341 +reaction('H3O+ + CH3OH <=> CH5O+ + H2O', [1.510000e+15, 0.0, 0.0]) + +# Reaction 342 +reaction('CH5O+ + E- <=> CH3OH + H', [2.400000e+17, -0.05, 0.0]) + +# Reaction 343 +reaction('CH5O+ + CH2CO <=> C2H3O+ + CH3OH', [1.490000e+15, -0.08, -83.652]) + +# Reaction 344 +reaction('O2- + H2 <=> H2O2 + E-', [6.020000e+14, 0.0, 0.0]) + +# Reaction 345 +reaction('O2- + H <=> HO2 + E-', [7.230000e+14, 0.0, 0.0]) + +# Reaction 346 +reaction('O2- + OH <=> OH- + O2', [6.020000e+13, 0.0, 0.0]) + +# Reaction 347 +reaction('O2- + H <=> OH- + O', [1.080000e+15, 0.0, 0.0]) + +# Reaction 348 +reaction('OH- + O <=> HO2 + E-', [1.200000e+14, 0.0, 0.0]) + +# Reaction 349 +reaction('OH- + H <=> H2O + E-', [1.080000e+15, 0.0, 0.0]) + +# Reaction 350 +reaction('OH- + C <=> HCO + E-', [3.000000e+14, 0.0, 0.0]) + +# Reaction 351 +reaction('OH- + CH <=> CH2O + E-', [3.000000e+14, 0.0, 0.0]) + +# Reaction 352 +reaction('OH- + CH3 <=> CH3OH + E-', [6.020000e+14, 0.0, 0.0]) + +# Reaction 353 +reaction('CO3- + H <=> OH- + CO2', [1.020000e+14, 0.0, 0.0]) + +# Reaction 354 +reaction('CO3- + O <=> O2- + CO2', [4.600000e+13, 0.0, 0.0]) + +# Reaction 355 +reaction('CHO2- + H <=> CO2 + H2 + E-', [1.160000e+14, 0.0, 0.0]) + +# Reaction 356 +reaction('OH- + HCO <=> CHO2- + H', [2.960000e+15, -0.14, -105.16]) + +# Reaction 357 +reaction('O- + C <=> CO + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 358 +reaction('O- + H2 <=> OH- + H', [1.990000e+13, 0.0, 0.0]) + +# Reaction 359 +reaction('O- + CH4 <=> OH- + CH3', [6.020000e+13, 0.0, 0.0]) + +# Reaction 360 +reaction('O- + H2O <=> OH- + OH', [8.430000e+14, 0.0, 0.0]) + +# Reaction 361 +reaction('O- + CH2O <=> OH- + HCO', [5.600000e+14, 0.0, 0.0]) + +# Reaction 362 +reaction('O- + CH2O <=> CHO2- + H', [1.310000e+15, 0.0, 0.0]) + +# Reaction 363 +reaction('O- + C2H6 <=> C2H5 + OH-', [6.130000e+15, -0.5, 0.0]) + +# Reaction 364 +reaction('O- + H <=> OH + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 365 +reaction('O- + H2 <=> H2O + E-', [4.220000e+14, 0.0, 0.0]) + +# Reaction 366 +reaction('O- + CH <=> HCO + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 367 +reaction('O- + CH2 <=> CH2O + E-', [3.010000e+14, 0.0, 0.0]) + +# Reaction 368 +reaction('O- + CO <=> CO2 + E-', [3.910000e+14, 0.0, 0.0]) + +# Reaction 369 +reaction('O- + O <=> O2 + E-', [8.430000e+13, 0.0, 0.0]) + +# Reaction 370 +reaction('O- + C2H2 <=> CH2CO + E-', [7.230000e+14, 0.0, 0.0]) + +# Reaction 371 +reaction('O- + H2O <=> H2O2 + E-', [3.610000e+11, 0.0, 0.0]) + +# Reaction 372 +reaction('O2- + O <=> O- + O2', [1.990000e+14, 0.0, 0.0]) + +# Reaction 373 +reaction('O2- + C2H3O+ <=> O2 + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 374 +reaction('O2- + C2H3O+ <=> O2 + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 375 +reaction('O2- + CH5O+ <=> O2 + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 376 +reaction('O- + C2H3O+ <=> O + CH3CO', [2.090000e+18, -0.5, 0.0]) + +# Reaction 377 +reaction('O- + C2H3O+ <=> O + CH2CO + H', [1.000000e+18, 0.0, 0.0]) + +# Reaction 378 +reaction('O- + C2H3O+ <=> O + CH2CHO', [1.000000e+18, 0.0, 0.0]) + +# Reaction 379 +reaction('O- + CH5O+ <=> O + CH3 + H2O', [1.000000e+18, 0.0, 0.0]) + +# Reaction 380 +reaction('CHO3- + C2H3O+ <=> CH3CO + CO2 + OH', [2.000000e+18, 0.0, 0.0]) + +# Reaction 381 +reaction('CHO3- + CH5O+ <=> CH3OH + H2O + CO2', [2.000000e+18, 0.0, 0.0]) + +# Reaction 382 +reaction('O2 + E- + O <=> O2- + O', [3.630000e+16, 0.0, 0.0]) + +# Reaction 383 +reaction('O2 + E- + O2 <=> O2- + O2', [1.520000e+21, -1.0, 1193.0]) + +# Reaction 384 +reaction('O2 + E- + H2O <=> O2- + H2O', [5.080000e+18, 0.0, 0.0]) + +# Reaction 385 +reaction('O2 + E- + N2 <=> O2- + N2', [3.590000e+21, -2.0, 138.52]) + +# Reaction 386 +three_body_reaction('E- + OH + M <=> OH- + M', [1.090000e+17, 0.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2:1.0 H2O:6.5 CH4:3.0 N2:0.4 O2:0.4') + +# Reaction 387 +reaction('OH- + CO2 + O2 <=> CHO3- + O2', [2.760000e+20, 0.0, 0.0]) + +# Reaction 388 +reaction('OH- + CO2 + H2O <=> CHO3- + H2O', [1.100000e+21, 0.0, 0.0]) + +# Reaction 389 +reaction('E- + O + O2 <=> O- + O2', [3.630000e+16, 0.0, 0.0]) + +# Reaction 390 +reaction('E- + O + O <=> O- + O', [3.020000e+17, 0.0, 0.0]) + +# Reaction 391 +reaction('O- + CO2 + O2 <=> CO3- + O2', [1.120000e+20, 0.0, 0.0]) diff --git a/constant/prager/grimech30.dat b/constant/prager/grimech30.dat new file mode 100644 index 0000000..76b066d --- /dev/null +++ b/constant/prager/grimech30.dat @@ -0,0 +1,518 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR E +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E- +C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO +CHO3- +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3 +HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00 +HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00 +H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00 +H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00 +H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00 +H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00 +H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00 +HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00 +HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00 +C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00 +H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00 +C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00 +C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00 +HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00 +H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00 +CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00 +CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652 +O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00 +O2- + H <=> HO2 + E- 7.23E14 0.00 0.00 +O2- + OH <=> OH- + O2 6.02E13 0.00 0.00 +O2- + H <=> OH- + O 1.08E15 0.00 0.00 +OH- + O <=> HO2 + E- 1.20E14 0.00 0.00 +OH- + H <=> H2O + E- 1.08E15 0.00 0.00 +OH- + C <=> HCO + E- 3.00E14 0.00 0.00 +OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00 +OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00 +CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00 +CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00 +CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00 +OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16 +O- + C <=> CO + E- 3.01E14 0.00 0.00 +O- + H2 <=> OH- + H 1.99E13 0.00 0.00 +O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00 +O- + H2O <=> OH- + OH 8.43E14 0.00 0.00 +O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00 +O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00 +O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00 +O- + H <=> OH + E- 3.01E14 0.00 0.00 +O- + H2 <=> H2O + E- 4.22E14 0.00 0.00 +O- + CH <=> HCO + E- 3.01E14 0.00 0.00 +O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00 +O- + CO <=> CO2 + E- 3.91E14 0.00 0.00 +O- + O <=> O2 + E- 8.43E13 0.00 0.00 +O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00 +O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00 +O2- + O <=> O- + O2 1.99E14 0.00 0.00 +O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00 +O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00 +O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00 +O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00 +O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00 +O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00 +O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00 +CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00 +CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00 +O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00 +O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3 +O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00 +O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52 +E- + OH + M <=> OH- + M 1.09E17 0.00 0.00 +H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/ +OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00 +OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00 +E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00 +E- + O + O <=> O- + O 3.02E17 0.00 0.00 +O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00 +END diff --git a/constant/prager/grimech30.foam b/constant/prager/grimech30.foam new file mode 100644 index 0000000..f24af97 --- /dev/null +++ b/constant/prager/grimech30.foam @@ -0,0 +1,6681 @@ +species +65 +( +H2 +H +O +O2 +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CH4 +CO +CO2 +HCO +CH2O +CH2OH +CH3O +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +HCO+ +H3O+ +E- +C2H3O+ +CH5O+ +O2- +OH- +CO3- +CHO2- +O- +CH3CO +CHO3- +) +; + +reactions +{ + un-named-reaction-0 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2O = O2"; + A 1.2e+11; + beta -1; + Ta 0; + coeffs +65 +( +(H2 2.4) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 15.4) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.75) +(CO2 3.6) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) 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reversibleArrheniusReaction; + reaction "CH2(S) + O2 = CO + H2O"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-145 + { + type reversibleArrheniusReaction; + reaction "CH2(S) + H2 = CH3 + H"; + A 7e+10; + beta 0; + Ta 0; + } + un-named-reaction-146 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2(S) + H2O = CH3OH"; + k0 + { + A 1.88e+32; + beta -6.36; + Ta 2536.08; + } + kInf + { + A 4.82e+14; + beta -1.16; + Ta 576.154; + } + F + { + alpha 0.6027; + Tsss 208; + Ts 3922; + Tss 10180; + } + thirdBodyEfficiencies + { + coeffs +65 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) 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reversibleArrheniusReaction; + reaction "CH3 + CH3OH = CH2OH + CH4"; + A 30000; + beta 1.5; + Ta 5001.72; + } + un-named-reaction-162 + { + type reversibleArrheniusReaction; + reaction "CH3 + CH3OH = CH3O + CH4"; + A 10000; + beta 1.5; + Ta 5001.72; + } + un-named-reaction-163 + { + type reversibleArrheniusReaction; + reaction "CH3 + C2H4 = C2H3 + CH4"; + A 227; + beta 2; + Ta 4629.36; + } + un-named-reaction-164 + { + type reversibleArrheniusReaction; + reaction "CH3 + C2H6 = C2H5 + CH4"; + A 6140; + beta 1.74; + Ta 5258.35; + } + un-named-reaction-165 + { + type reversibleArrheniusReaction; + reaction "HCO + H2O = H + CO + H2O"; + A 1.5e+15; + beta -1; + Ta 8554.25; + } + un-named-reaction-166 + { + type reversiblethirdBodyArrheniusReaction; + reaction "HCO = H + CO"; + A 1.87e+14; + beta -1; + Ta 8554.25; + coeffs +65 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) 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1e+10; + beta 0; + Ta -379.909; + } + un-named-reaction-171 + { + type reversibleArrheniusReaction; + reaction "C2H + H2 = H + C2H2"; + A 5.68e+07; + beta 0.9; + Ta 1002.86; + } + un-named-reaction-172 + { + type reversibleArrheniusReaction; + reaction "C2H3 + O2 = HCO + CH2O"; + A 4.58e+13; + beta -1.39; + Ta 510.739; + } + un-named-reaction-173 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H4 = H2 + C2H2"; + k0 + { + A 1.58e+48; + beta -9.3; + Ta 49212.1; + } + kInf + { + A 8e+12; + beta 0.44; + Ta 43661.9; + } + F + { + alpha 0.7345; + Tsss 180; + Ts 1035; + Tss 5417; + } + thirdBodyEfficiencies + { + coeffs +65 +( +(H2 2) +(H 1) +(O 1) +(O2 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 2) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 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+ } + un-named-reaction-357 + { + type reversibleArrheniusReaction; + reaction "O- + H2 = OH- + H"; + A 1.99e+10; + beta 0; + Ta 0; + } + un-named-reaction-358 + { + type reversibleArrheniusReaction; + reaction "O- + CH4 = OH- + CH3"; + A 6.02e+10; + beta 0; + Ta 0; + } + un-named-reaction-359 + { + type reversibleArrheniusReaction; + reaction "O- + H2O = OH- + OH"; + A 8.43e+11; + beta 0; + Ta 0; + } + un-named-reaction-360 + { + type reversibleArrheniusReaction; + reaction "O- + CH2O = OH- + HCO"; + A 5.6e+11; + beta 0; + Ta 0; + } + un-named-reaction-361 + { + type reversibleArrheniusReaction; + reaction "O- + CH2O = CHO2- + H"; + A 1.31e+12; + beta 0; + Ta 0; + } + un-named-reaction-362 + { + type reversibleArrheniusReaction; + reaction "O- + C2H6 = C2H5 + OH-"; + A 6.13e+12; + beta -0.5; + Ta 0; + } + un-named-reaction-363 + { + type reversibleArrheniusReaction; + reaction "O- + H = OH + E-"; + A 3.01e+11; + beta 0; + Ta 0; + } + un-named-reaction-364 + { + type reversibleArrheniusReaction; + reaction "O- + H2 = H2O + E-"; + A 4.22e+11; + beta 0; + Ta 0; + } + un-named-reaction-365 + { + type reversibleArrheniusReaction; + reaction "O- + CH = HCO + E-"; + A 3.01e+11; + beta 0; + Ta 0; + } + un-named-reaction-366 + { + type reversibleArrheniusReaction; + reaction "O- + CH2 = CH2O + E-"; + A 3.01e+11; + beta 0; + Ta 0; + } + un-named-reaction-367 + { + type reversibleArrheniusReaction; + reaction "O- + CO = CO2 + E-"; + A 3.91e+11; + beta 0; + Ta 0; + } + un-named-reaction-368 + { + type reversibleArrheniusReaction; + reaction "O- + O = O2 + E-"; + A 8.43e+10; + beta 0; + Ta 0; + } + un-named-reaction-369 + { + type reversibleArrheniusReaction; + reaction "O- + C2H2 = CH2CO + E-"; + A 7.23e+11; + beta 0; + Ta 0; + } + un-named-reaction-370 + { + type reversibleArrheniusReaction; + reaction "O- + H2O = H2O2 + E-"; + A 3.61e+08; + beta 0; + Ta 0; + } + un-named-reaction-371 + { + type reversibleArrheniusReaction; + reaction "O2- + O = O- + O2"; + A 1.99e+11; + beta 0; + Ta 0; + } + un-named-reaction-372 + { + type reversibleArrheniusReaction; + reaction "O2- + C2H3O+ = O2 + CH3CO"; + A 2.09e+15; + beta -0.5; + Ta 0; + } + un-named-reaction-373 + { + type reversibleArrheniusReaction; + reaction "O2- + C2H3O+ = O2 + CH2CO + H"; + A 1e+15; + beta 0; + Ta 0; + } + un-named-reaction-374 + { + type reversibleArrheniusReaction; + reaction "O2- + CH5O+ = O2 + CH3 + H2O"; + A 1e+15; + beta 0; + Ta 0; + } + un-named-reaction-375 + { + type reversibleArrheniusReaction; + reaction "O- + C2H3O+ = O + CH3CO"; + A 2.09e+15; + beta -0.5; + Ta 0; + } + un-named-reaction-376 + { + type reversibleArrheniusReaction; + reaction "O- + C2H3O+ = O + CH2CO + H"; + A 1e+15; + beta 0; + Ta 0; + } + un-named-reaction-377 + { + type reversibleArrheniusReaction; + reaction "O- + C2H3O+ = O + CH2CHO"; + A 1e+15; + beta 0; + Ta 0; + } + un-named-reaction-378 + { + type reversibleArrheniusReaction; + reaction "O- + CH5O+ = O + CH3 + H2O"; + A 1e+15; + beta 0; + Ta 0; + } + un-named-reaction-379 + { + type reversibleArrheniusReaction; + reaction "CHO3- + C2H3O+ = CH3CO + CO2 + OH"; + A 2e+15; + beta 0; + Ta 0; + } + un-named-reaction-380 + { + type reversibleArrheniusReaction; + reaction "CHO3- + CH5O+ = CH3OH + H2O + CO2"; + A 2e+15; + beta 0; + Ta 0; + } + un-named-reaction-381 + { + type reversibleArrheniusReaction; + reaction "O2 + E- + O = O2- + O"; + A 3.63e+10; + beta 0; + Ta 0; + } + un-named-reaction-382 + { + type reversibleArrheniusReaction; + reaction "O2 + E- + O2 = O2- + O2"; + A 1.52e+15; + beta -1; + Ta 600.307; + } + un-named-reaction-383 + { + type reversibleArrheniusReaction; + reaction "O2 + E- + H2O = O2- + H2O"; + A 5.08e+12; + beta 0; + Ta 0; + } + un-named-reaction-384 + { + type reversibleArrheniusReaction; + reaction "O2 + E- + N2 = O2- + N2"; + A 3.59e+15; + beta -2; + Ta 69.7021; + } + un-named-reaction-385 + { + type reversiblethirdBodyArrheniusReaction; + reaction "E- + OH = OH-"; + A 1.09e+11; + beta 0; + Ta 0; + coeffs +65 +( +(H2 1) +(H 1) +(O 1) +(O2 0.4) +(OH 1) +(H2O 6.5) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CH4 3) +(CO 0.75) +(CO2 1.5) +(HCO 1) +(CH2O 1) +(CH2OH 1) +(CH3O 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 0.4) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +(HCO+ 1) +(H3O+ 1) +(E- 1) +(C2H3O+ 1) +(CH5O+ 1) +(O2- 1) +(OH- 1) +(CO3- 1) +(CHO2- 1) +(O- 1) +(CH3CO 1) +(CHO3- 1) +) +; + } + un-named-reaction-386 + { + type reversibleArrheniusReaction; + reaction "OH- + CO2 + O2 = CHO3- + O2"; + A 2.76e+14; + beta 0; + Ta 0; + } + un-named-reaction-387 + { + type reversibleArrheniusReaction; + reaction "OH- + CO2 + H2O = CHO3- + H2O"; + A 1.1e+15; + beta 0; + Ta 0; + } + un-named-reaction-388 + { + type reversibleArrheniusReaction; + reaction "E- + O + O2 = O- + O2"; + A 3.63e+10; + beta 0; + Ta 0; + } + un-named-reaction-389 + { + type reversibleArrheniusReaction; + reaction "E- + O + O = O- + O"; + A 3.02e+11; + beta 0; + Ta 0; + } + un-named-reaction-390 + { + type reversibleArrheniusReaction; + reaction "O- + CO2 + O2 = CO3- + O2"; + A 1.12e+14; + beta 0; + Ta 0; + } +} diff --git a/constant/prager/readme30.dat b/constant/prager/readme30.dat new file mode 100644 index 0000000..4d809e5 --- /dev/null +++ b/constant/prager/readme30.dat @@ -0,0 +1,271 @@ +The information in this document can also be accessed on the World Wide Web +at http://www.me.berkeley.edu/gri_mech/ + + or through the Gas Research Institute GRINet home page at + http://www.gri.org +point to the 'Basic Research' button, and then to 'GRI-Mech' + +At this Web location you can also view results of validation tests, directly +load the GRI_Mech files, and check on any late-breaking news available. + +Files in this directory: + +README30.DAT This file. + +GRIMECH30.DAT A reaction mechanism and rate coefficient file, in Chemkin + format, describing 276 reactions of 49 species. It includes + reactions of nitrogen-containing species relevant to the NOx + chemistry of natural gas combustion and reburning. + A corrected version of the mechanism was posted 11/4/95. + +THERMO30.DAT A thermochemical data file to be used with GRIMECH21.DAT, + as sets of "NASA polynomial" coefficients. + +TRANSPORT.DAT A file containing the parameters needed for calculating + transport coefficients to be used in the Sandia flame code. + +BUGFIX.DAT A file containing information on bugs found in using GRI-Mech + in various computer codes. + + +The files in this directory are products of computational and experimental +research sponsored by the Gas Research Institute. +The research was carried out at Stanford University, The University of +California, Berkeley, The University of Texas at Austin, and SRI International. + +GRI-Mech is an optimized (see below) detailed chemical reaction mechanism +capable of the best representation of natural gas flames, ignition, and NOx +formation and reburning in natural gas combustion that we are able to +provide as of the date at the head of this file. + +In order to use the input files directly you need the Sandia National +Laboratory "Chemkin-II" programs. (See discussion below.) Ignition and flow +reactor profiles and well-stirred reactor outputs calculated with this mechanism +and thermochemical data should be independent of the program used to compute +them; noticeable small differences in flame profiles should be expected if you +use a flame code other than Premix, however, because the transport calculation, +the numerical method of solving the partial differential equations, and so on, +differ from program to program. + +Before telling you more we are obliged to say: + + ******************* GRI DISCLAIMER ******************** + + LEGAL NOTICE These files, both the ones intended for use + + as computer input as well as those comprising documentation, + + were prepared by Stanford University, SRI International, + + The University of California, Berkeley, and The University of + + Texas at Austin as a result of research sponsored by the + + Gas Research Institute (GRI). + + + Neither GRI, members of GRI, nor any person acting on behalf of + + either: + + + + a. Makes any warranty or representation, express or implied, + + with respect to the accuracy, completeness, or usefulness + + of the information contained in these files, or that the use + + of any data, method, or process disclosed in these files + + may not infringe privately owned rights; or + + + + b. Assumes any liability with respect to the use of, or for + + damages resulting from the use of, any information, + + data, method or process disclosed in these files. + + ************************************************************ + +Now that you have read our disclaimer, here is what you can find in +this README file: + +1. A description of the version 3.0 GRI-Mech release files. + +2. A short summary of what we can tell you about its performance. + Much more detail is available on the Web page. + +3. A request for feedback on your experience with it. + +4. How to get in touch with us. + +5. Some cautionary notes. + + + +1. WHAT IS GRI-Mech 3.0? + +What follows is a brief overview of the GRI-Mech 3.0 mechanism. + +GRI-Mech 3.0 is a compilation of 325 elementary chemical reactions and +associated rate coefficient expressions and thermochemical parameters for +the 53 species involved in them. + +It differs from the version 2.11 mechanism that it succeeds in that we +have updated the kinetics and targets, and have also expanded the chemistry. +New formaldehyde intermediate oxidation targets, prompt NO +targets and reburn targets are added. The kinetics now includes a +better description of the oxidation products of C2 intermediates, and +a shortened submechanism for propane oxidation as a minor natural gas +constituent representing the higher molecular weight components was +added. +If you have the Chemkin programs, all you need to do is substitute the +GRI-Mech 3.0 input files for whatever files you have working with Chemkin +before(including versions 1.2 or 2.11) and you will be ready to go. + +2. VERSION 3.0 PERFORMANCE THAT WE KNOW ABOUT + +We test the performance of GRI-Mech extensively. Details are shown on +the Web page http://www.me.berkeley.edu/gri_mech/. The lengthy list is +not repeated here. +The performance of version 3.0 is generally improved over version 2.11. +The major results of the new mechanism optimization are: +1. Deviations from target values are generally less than previously. +2. Similar values for the key rates CH3+H, CH3+OH, & CH3+O2 were found. +3. Adding CH2O targets required no changes to our new values for CH2O+M or H. +4. Only HCN thermodynamics is sensitive. JANAF value was changed. +5. An improved prompt NO target increases the CH + N2 rate constant. +6. New lower experimental flame speeds remain overpredicted. + +A very limited subset of propane chemistry was added to version 3.0, +14 reactions and 2 species. The sole purpose of this addition and the +few propane shock tube ignition delay targets is to represent the +minority higher molecular weight components of natural gas. It is not +intended to model propane combustion. + +The sparseness of nitrogen targets for NO formation and reburn, noted +in version 2.11, remains a problem - although several new targets have +been incorporated into version 3.0. An addendum optimization is being +prepared to add deNOx kinetics to the mechanism (version 3.1). + +3. PLEASE TELL US WHAT YOU LEARN, AND ABOUT YOUR PROBLEMS + +While the authors are continuing to expand their understanding of how +GRI-Mech works, it is only natural that others will see things that should be +done with quite different perspectives. We would very much like to hear +from you. + +We want to hear about your experiences with GRI-Mech, both successes and +failures. It will help us more in our development work, and consequently all +users of our later releases, to hear about failures. We welcome suggestions of +any kind. Please be as specific as you can in telling us about your results +and your problems. We will be happy to include the results of your "validation +runs", with appropriate citation to you, in our printed materials. + +We are especially interested in maintaining a list of users, so that we can +quickly communicate changes, problems, and updates. + +Since our ftp daemon does not record actual usernames, we request that those +who are considering use of the mechanism send us their e-mail addresses. +Please address them to SMITH@MPLVAX.SRI.COM. + + + +4. HOW TO CONTACT THE AUTHORS + +We can be reached at any of the addresses given below. + +Bob Serauskas at GRI is the Program Manager of this project. If you have an +official question, he is the person to contact. Bob's phone number is +312-399-8208, his mailing address is c/o Gas Research Institute, 8600 West Bryn +Mawr Avenue, Chicago, Illinois 60631-3562, his Internet address is +rserausk@gri.org, and his fax number is 312-399-8170. + +For scientific questions please contact Greg Smith or one of the other authors +listed below: + +University of California, Berkeley: + +Michael Frenklach (myf@euler.berkeley.edu) + +Nigel Moriarty (mgold@euler.berkeley.edu) + +Stanford University: + +Tom Bowman (bowman@navier.stanford.edu) + +SRI International: + +Greg Smith (smith@mplvax.sri.com) + +University of Texas at Austin: + +Bill Gardiner (bill@lioness.cm.utexas.edu) + +To cite GRI-Mech, please refer to our World Wide Web location + + + +5. SOME CAUTIONARY NOTES + +First we want to warn you about several general aspects of GRI-Mech. + +a. PLEASE DO NOT MAKE ANY SUBSTITUTIONS! + +Or if you MUST so, be very careful. GRI-Mech has been optimized as a whole, +and should be used just as you receive it if you want to duplicate its ability +to model natural gas combustion and NO formation and removal. + +You likely will not surpass the performance we obtained for natural gas +combustion and NO formation and removal by the independent adjustment of any +"sensitive" reaction rate parameters. + +Any substitution of "better" rate coefficient expressions or removal of +species or reactions may lead to your getting significantly deteriorated +performance of the mechanism when tested against the whole spectrum of natural +gas combustion and NO data. + +We recognize that GRI-Mech users are human and will adjust rate coefficients or +make major changes for specific purposes, such as doing sensitivity analyses. +When doing this please keep in mind that we do not claim that GRI-Mech is +suitable as a starting point for mechanism development by patchwork means. +We cannot predict what the consequences may be. + +b. NUMBERS OF SPECIES AND REACTIONS. + +The list of reactions and species in GRI-Mech 3.0 contains entries that are +"unimportant" for natural gas combustion and NO formation and removal +for the conditions investigated to date. + +There are several reasons why we have them there. One is that there are special +purposes (like models of flame radiation or pollutant emissions) where +elementary reactions that are otherwise negligible become important, and we +want to have these reactions on hand for such occasions. A second reason is +that the combustion of some other fuels (methanol, acetylene, ...) can be +modeled using GRI-Mech as a subset, with the knowledge that the part of the +mechanism relevant to natural gas has been optimized in the manner described +in the documentation for GRI-Mech 3.0. [We have not looked into the performance +of the GRI-Mech for any fuels except methane, ethane, hydrogen and carbon +monoxide.] + +There are techniques for reducing reaction and species lists that you may want +to use yourself on GRI-Mech 3.0; please see the relevant comments in the +documentation. Reduction methods have been applied to version 1.2. + +c. Back reactions. We consider all reactions to be reversible, even though +it is clear on thermochemical grounds that negligible reverse flux will +occur in many reactions. If your modeling program requires explicit +inclusion of reverse reactions, GRI-Mech 3.0, as presented in this directory, +will require additional calculations to find out which of them are really +needed. + +d. Computer time. The numerous species and reactions in GRI-Mech, some of which +really do not need to be included for modeling natural gas combustion and NO +formation and removal, increase the demand on computer resources for doing the +chemical part of the model by a large factor. We accept this in order to avoid +coping with the numerous problems that arise in streamlining such +computations. Computer time has not been a problem for us even when using +GRI-Mech on small workstations and fast PCs. diff --git a/constant/prager/thermo30.dat b/constant/prager/thermo30.dat new file mode 100644 index 0000000..e2c9c91 --- /dev/null +++ b/constant/prager/thermo30.dat @@ -0,0 +1,266 @@ +THERMO ALL + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 +C L11/88C 1 G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 +CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 +CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 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OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H4 1 252.000 4.760 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +I*C3H7 2 266.800 4.982 0.000 0.000 1.000 +N*C3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C4H8 2 357.000 5.176 0.000 0.000 1.000 +C4H9 2 357.000 5.176 0.000 0.000 1.000 +I*C4H9 2 357.000 5.176 0.000 0.000 1.000 +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE +C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +H 0 145.000 2.050 0.000 0.000 0.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 +H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O +HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO +E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY +O2- 1 107.400 3.458 0.000 1.600 3.800 ! APPROX to O2 +OH- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to OH +O- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O +C2H3O+ 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to CH3CO +CH5O+ 2 417 3.69 1.7 0 2 ! APPROX to CH4O +CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho +CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2 +CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho diff --git a/constant/propane-peters/Peters_C3H8.cti b/constant/propane-peters/Peters_C3H8.cti new file mode 100644 index 0000000..c649fba --- /dev/null +++ b/constant/propane-peters/Peters_C3H8.cti @@ -0,0 +1,862 @@ +units(length='cm', time='s', quantity='mol', act_energy='J/mol') + +ideal_gas(name='gas', + elements="O H C N", + species="""C3H8 C3H3 O H OH + CO H2 O2 H2O HO2 + H2O2 CH CH2 CH3 CH4 + C2H C2H2 C2H3 C2H4 C2H5 + C2H6 C3H6 I*C3H7 N*C3H7 CO2 + HCO CH2O C2HO C3H4 C3H5 + N2""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='C3H8', + atoms='H:8 C:3', + thermo=(NASA([300.00, 1000.00], + [ 8.96920800E-01, 2.66898610E-02, 5.43142510E-06, + -2.12600070E-08, 9.24333010E-12, -1.39549180E+04, + 1.93553310E+01]), + NASA([1000.00, 5000.00], + [ 7.52521710E+00, 1.88903400E-02, -6.28392440E-06, + 9.17937280E-10, -4.81240990E-14, -1.64645470E+04, + -1.78439030E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.992, + well_depth=268.5, + rot_relax=1.0), + note='L4/80') + +species(name='C3H3', + atoms='H:3 C:3', + thermo=(NASA([300.00, 1000.00], + [ 3.09084080E+00, 1.35495820E-02, 2.72535330E-06, + -1.43631850E-08, 7.19814100E-12, 3.73565440E+04, + 8.49168900E+00]), + NASA([1000.00, 5000.00], + [ 5.74697260E+00, 9.61553130E-03, -3.80514910E-06, + 6.89939070E-10, -4.65615970E-14, 3.65299310E+04, + -5.86345020E+00])), + transport=gas_transport(geom='linear', + diam=4.76, + well_depth=252.0, + rot_relax=1.0)) + +species(name='O', + atoms='O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.94642870E+00, -1.63816650E-03, 2.42103160E-06, + -1.60284320E-09, 3.89069640E-13, 2.91476440E+04, + 2.96399490E+00]), + NASA([1000.00, 5000.00], + [ 2.54205960E+00, -2.75506190E-05, -3.10280330E-09, + 4.55106740E-12, -4.36805150E-16, 2.92308030E+04, + 4.92030800E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note='J6/62') + +species(name='H', + atoms='H:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, + -4.60117620E-01]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, + -4.60117630E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note='J9/65') + +species(name='OH', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.83655180E+00, -1.07020140E-03, 9.48497570E-07, + 2.08435750E-10, -2.33842650E-13, 3.67158070E+03, + 4.98054560E-01]), + NASA([1000.00, 5000.00], + [ 2.91312300E+00, 9.54182480E-04, -1.90843250E-07, + 1.27307950E-11, 2.48039410E-16, 3.96470600E+03, + 5.42887350E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='J12/70') + +species(name='CO', + atoms='C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.71009280E+00, -1.61909640E-03, 3.69235940E-06, + -2.03196740E-09, 2.39533440E-13, -1.43563100E+04, + 2.95553510E+00]), + NASA([1000.00, 5000.00], + [ 2.98406960E+00, 1.48913900E-03, -5.78996840E-07, + 1.03645770E-10, -6.93535500E-15, -1.42452280E+04, + 6.34791560E+00])), + transport=gas_transport(geom='linear', + diam=3.631, + well_depth=104.2, + polar=1.95, + rot_relax=1.8), + note='J9/65') + +species(name='H2', + atoms='H:2', + thermo=(NASA([300.00, 1000.00], + [ 3.05744510E+00, 2.67652000E-03, -5.80991620E-06, + 5.52103910E-09, -1.81227390E-12, -9.88904740E+02, + -2.29970560E+00]), + NASA([1000.00, 5000.00], + [ 3.10019010E+00, 5.11194640E-04, 5.26442100E-08, + -3.49099730E-11, 3.69453450E-15, -8.77380420E+02, + -1.96294210E+00])), + transport=gas_transport(geom='linear', + diam=2.69, + well_depth=99.5, + polar=0.79, + rot_relax=280.0), + note='J3/61') + +species(name='O2', + atoms='O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.62559850E+00, -1.87821840E-03, 7.05545440E-06, + -6.76351370E-09, 2.15559930E-12, -1.04752260E+03, + 4.30527780E+00]), + NASA([1000.00, 5000.00], + [ 3.62195350E+00, 7.36182640E-04, -1.96522280E-07, + 3.62015580E-11, -2.89456270E-15, -1.20198250E+03, + 3.61509600E+00])), + transport=gas_transport(geom='linear', + diam=3.382, + well_depth=126.3, + polar=1.6, + rot_relax=3.8), + note='J9/65') + +species(name='H2O', + atoms='H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.07012750E+00, -1.10844990E-03, 4.15211800E-06, + -2.96374040E-09, 8.07021030E-13, -3.02797220E+04, + -3.22700460E-01]), + NASA([1000.00, 5000.00], + [ 2.71676330E+00, 2.94513740E-03, -8.02243740E-07, + 1.02266820E-10, -4.84721450E-15, -2.99058260E+04, + 6.63056710E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.884, + well_depth=583.7, + rot_relax=4.0), + note='J3/61') + +species(name='HO2', + atoms='H:1 O:2', + thermo=(NASA([298.00, 1000.00], + [ 3.24114920E+00, 3.16546230E-03, 7.38710180E-07, + -2.36525110E-09, 9.52097990E-13, -8.58022400E+02, + 8.11793900E+00]), + NASA([1000.00, 6000.00], + [ 4.09799720E+00, 2.08482290E-03, -5.02545790E-07, + 5.41347180E-11, -2.23966310E-15, -1.17477800E+03, + 3.33242700E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8)) + +species(name='H2O2', + atoms='H:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.38875360E+00, 6.56922600E-03, -1.48501260E-07, + -4.62580550E-09, 2.47151470E-12, -1.76631470E+04, + 6.78536310E+00]), + NASA([1000.00, 5000.00], + [ 4.57316670E+00, 4.33613630E-03, -1.47468880E-06, + 2.34890370E-10, -1.43165360E-14, -1.80069610E+04, + 5.01136960E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note='L2/69') + +species(name='CH', + atoms='H:1 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.56327520E+00, -2.00313720E-04, -4.01298140E-07, + 1.82269220E-09, -8.67683110E-13, 7.04055060E+04, + 1.76280230E+00]), + NASA([1000.00, 5000.00], + [ 2.26731160E+00, 2.20430000E-03, -6.22501910E-07, + 6.96899400E-11, -2.12749520E-15, 7.08380370E+04, + 8.78893520E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='J12/67') + +species(name='CH2', + atoms='H:2 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.58833470E+00, 2.17241370E-03, -1.33234080E-06, + 1.94694450E-09, -8.94313940E-13, 4.53151880E+04, + 2.26278690E+00]), + NASA([1000.00, 5000.00], + [ 2.75254790E+00, 3.97820470E-03, -1.49217310E-06, + 2.59568990E-10, -1.71106730E-14, 4.55477590E+04, + 6.65347990E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.8, + well_depth=144.0, + rot_relax=13.0), + note='J12/72') + +species(name='CH3', + atoms='H:3 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.46663500E+00, 3.83018450E-03, 1.01168020E-06, + -1.88592360E-09, 6.68031820E-13, 1.63131040E+04, + 2.41721920E+00]), + NASA([1000.00, 5000.00], + [ 2.84003270E+00, 6.08690860E-03, -2.17403380E-06, + 3.60425760E-10, -2.27253000E-14, 1.64498130E+04, + 5.50567510E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.8, + well_depth=144.0, + rot_relax=13.0), + note='J6/69') + +species(name='CH4', + atoms='H:4 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.82619320E+00, -3.97945810E-03, 2.45583400E-05, + -2.27329260E-08, 6.96269570E-12, -1.01449500E+04, + 8.66900730E-01]), + NASA([1000.00, 5000.00], + [ 1.50270720E+00, 1.04167980E-02, -3.91815220E-06, + 6.77778990E-10, -4.42837060E-14, -9.97870780E+03, + 1.07071430E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.721, + well_depth=161.35, + rot_relax=13.0), + note='J3/61') + +species(name='C2H', + atoms='H:1 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.40767980E+00, 1.01745310E-02, -1.38365310E-05, + 1.04764140E-08, -3.07593920E-12, 6.28164740E+04, + 8.71704100E+00]), + NASA([1000.00, 5000.00], + [ 4.56483940E+00, 2.00594610E-03, -4.93484810E-07, + 7.42849010E-11, -5.43096100E-15, 6.22823560E+04, + -1.98727810E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5)) + +species(name='C2H2', + atoms='H:2 C:2', + thermo=(NASA([300.00, 1000.00], + [ 1.41027680E+00, 1.90572750E-02, -2.45013900E-05, + 1.63908720E-08, -4.13454470E-12, 2.61882080E+04, + 1.13938270E+01]), + NASA([1000.00, 5000.00], + [ 4.57510830E+00, 5.12383580E-03, -1.74523540E-06, + 2.86730650E-10, -1.79514260E-14, 2.56074280E+04, + -3.57379400E+00])), + transport=gas_transport(geom='linear', + diam=4.08, + well_depth=218.8, + rot_relax=2.5), + note='J3/61') + +species(name='C2H3', + atoms='H:3 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.96175990E+00, 8.92724780E-03, -7.53947640E-07, + -2.84865170E-09, 1.18926010E-12, 3.23965540E+04, + 7.92748760E+00]), + NASA([1000.00, 5000.00], + [ 6.14009770E+00, 3.73770940E-03, -2.70317220E-07, + -1.53774190E-10, 2.19529530E-14, 3.12115170E+04, + -9.68643400E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5)) + +species(name='C2H4', + atoms='H:4 C:2', + thermo=(NASA([300.00, 1000.00], + [ 1.42568210E+00, 1.13831400E-02, 7.98900060E-06, + -1.62536790E-08, 6.74912560E-12, 5.33707550E+03, + 1.46218190E+01]), + NASA([1000.00, 5000.00], + [ 3.45521520E+00, 1.14918030E-02, -4.36517500E-06, + 7.61550950E-10, -5.01232000E-14, 4.47731190E+03, + 2.69879590E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.081, + well_depth=244.8, + rot_relax=2.0), + note='J9/65') + +species(name='C2H5', + atoms='H:5 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.91071870E+00, 9.26902150E-03, 9.04350510E-06, + -1.15359640E-08, 3.27956780E-12, 1.27389830E+04, + 7.78620670E+00]), + NASA([1000.00, 5000.00], + [ 3.31212810E+00, 1.39507360E-02, -5.07431880E-06, + 8.28573100E-10, -5.02697720E-14, 1.22774910E+04, + 4.10151290E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=2.0)) + +species(name='C2H6', + atoms='H:6 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.14157880E+00, 1.05297200E-02, 1.87302740E-05, + -2.66911870E-08, 1.00493320E-11, -1.14104860E+04, + 1.16477570E+01]), + NASA([1000.00, 1500.00], + [ 2.15552810E+00, 1.47798610E-02, 2.33528040E-06, + -6.41464280E-09, 1.90369250E-12, -1.15245170E+04, + 1.07763160E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.371, + well_depth=241.0, + rot_relax=2.0), + note='L5/72') + +species(name='C3H6', + atoms='H:6 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.49330710E+00, 2.09251750E-02, 4.48679380E-06, + -1.66891210E-08, 7.15814650E-12, 1.07482640E+03, + 1.61453400E+01]), + NASA([1000.00, 5000.00], + [ 6.73225690E+00, 1.49083360E-02, -4.94989940E-06, + 7.21202210E-10, -3.76620430E-14, -9.23570310E+02, + -1.33133480E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T12/81') + +species(name='I*C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.71329980E+00, 2.54261640E-02, 1.58080820E-06, + -1.82128620E-08, 8.82771030E-12, 7.53580860E+03, + 1.29790080E+01]), + NASA([1000.00, 5000.00], + [ 8.06336880E+00, 1.57448760E-02, -5.18239180E-06, + 7.47724550E-10, -3.85442210E-14, 5.31387110E+03, + -2.19264680E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T8/81') + +species(name='N*C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.92253680E+00, 2.47892740E-02, 1.81024920E-06, + -1.78326580E-08, 8.58299630E-12, 9.71328120E+03, + 1.39927150E+01]), + NASA([1000.00, 5000.00], + [ 7.97829060E+00, 1.57611330E-02, -5.17324320E-06, + 7.44389220E-10, -3.82497820E-14, 7.57940230E+03, + -1.93561100E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T8/81') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 2.40077970E+00, 8.73509570E-03, -6.60708780E-06, + 2.00218610E-09, 6.32740390E-16, -4.83775270E+04, + 9.69514570E+00]), + NASA([1000.00, 5000.00], + [ 4.46080410E+00, 3.09817190E-03, -1.23925710E-06, + 2.27413250E-10, -1.55259540E-14, -4.89614420E+04, + -9.86359820E-01])), + transport=gas_transport(geom='linear', + diam=3.769, + well_depth=245.3, + polar=2.65, + rot_relax=2.1), + note='J9/65') + +species(name='HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.88401920E+00, -8.29744480E-04, 7.79008090E-06, + -7.06169620E-09, 1.99717300E-12, 4.05638600E+03, + 4.83541330E+00]), + NASA([1000.00, 5000.00], + [ 3.47383480E+00, 3.43702270E-03, -1.36326640E-06, + 2.49286450E-10, -1.70443310E-14, 3.95940050E+03, + 6.04533400E+00])), + transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='J12/70') + +species(name='CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.79637830E+00, -2.57017850E-03, 1.85488150E-05, + -1.78691770E-08, 5.55044510E-12, -1.50889470E+04, + 4.75481630E+00]), + NASA([1000.00, 5000.00], + [ 2.83642490E+00, 6.86052980E-03, -2.68826470E-06, + 4.79712580E-10, -3.21184060E-14, -1.52360310E+04, + 7.85311690E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='J3/61') + +species(name='C2HO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.32547510E+00, 1.57607580E-02, -1.02774140E-05, + -3.52127740E-10, 1.79253480E-12, 1.98406020E+04, + 1.07699810E+01]), + NASA([1000.00, 4000.00], + [ 7.61162310E+00, 1.41202180E-03, 4.46720550E-07, + -2.47232550E-10, 2.60930350E-14, 1.84811750E+04, + -1.63521220E+01])), + transport=gas_transport(geom='linear', + diam=2.5, + well_depth=150.0, + rot_relax=2.5)) + +species(name='C3H4', + atoms='H:4 C:3', + thermo=(NASA([300.00, 1000.00], + [ 3.25857510E+00, 1.24634100E-02, 1.00955880E-05, + -2.13096330E-08, 9.23291860E-12, 2.14665780E+04, + 7.28525930E+00]), + NASA([1000.00, 5000.00], + [ 5.04061860E+00, 1.25320880E-02, -4.51793050E-06, + 7.29732380E-10, -4.36503570E-14, 2.08668410E+04, + -2.81389330E+00])), + transport=gas_transport(geom='linear', + diam=4.76, + well_depth=252.0, + rot_relax=1.0)) + +species(name='C3H5', + atoms='H:5 C:3', + thermo=(NASA([300.00, 1000.00], + [-5.41004000E-01, 2.72841010E-02, -9.63653290E-07, + -1.91294620E-08, 9.83941750E-12, 1.51303950E+04, + 2.60673370E+01]), + NASA([1000.00, 5000.00], + [ 7.90919780E+00, 1.21152550E-02, -4.11758630E-06, + 6.15667960E-10, -3.32357330E-14, 1.23541560E+04, + -1.96723330E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='U12/77') + +species(name='N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.67482610E+00, -1.20815000E-03, 2.32401020E-06, + -6.32175590E-10, -2.25772530E-13, -1.06115880E+03, + 2.35804240E+00]), + NASA([1000.00, 5000.00], + [ 2.89631940E+00, 1.51548660E-03, -5.72352770E-07, + 9.98073930E-11, -6.52235550E-15, -9.05861840E+02, + 6.16151480E+00])), + transport=gas_transport(geom='linear', + diam=3.632, + well_depth=104.23, + polar=1.76, + rot_relax=4.0), + note='J9/65') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0]) + +# Reaction 2 +reaction('OH + O => O2 + H', [1.568000e+13, 0.0, 3520.0]) + +# Reaction 3 +reaction('H2 + O => OH + H', [5.060000e+04, 2.67, 26300.0]) + +# Reaction 4 +reaction('OH + H => H2 + O', [2.222000e+04, 2.67, 18290.0]) + +# Reaction 5 +reaction('H2 + OH => H2O + H', [1.000000e+08, 1.6, 13800.0]) + +# Reaction 6 +reaction('H2O + H => H2 + OH', [4.312000e+08, 1.6, 76460.0]) + +# Reaction 7 +reaction('OH + OH => H2O + O', [1.500000e+09, 1.14, 420.0]) + +# Reaction 8 +reaction('H2O + O => OH + OH', [1.473000e+10, 1.14, 71090.0]) + +# Reaction 9 +three_body_reaction('O2 + H + M => HO2 + M', [2.300000e+18, -0.8, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 10 +three_body_reaction('HO2 + M => O2 + H + M', [3.190000e+18, -0.8, 195390.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 11 +reaction('HO2 + H => OH + OH', [1.500000e+14, 0.0, 4200.0]) + +# Reaction 12 +reaction('HO2 + H => H2 + O2', [2.500000e+13, 0.0, 2900.0]) + +# Reaction 13 +reaction('HO2 + OH => H2O + O2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('HO2 + H => H2O + O', [3.000000e+13, 0.0, 7200.0]) + +# Reaction 15 +reaction('HO2 + O => OH + O2', [1.800000e+13, 0.0, -1700.0]) + +# Reaction 16 +reaction('HO2 + HO2 => H2O2 + O2', [2.500000e+11, 0.0, -5200.0]) + +# Reaction 17 +three_body_reaction('OH + OH + M => H2O2 + M', [3.250000e+22, -2.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 18 +three_body_reaction('H2O2 + M => OH + OH + M', [1.692000e+24, -2.0, 202290.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 19 +reaction('H2O2 + H => H2O + OH', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 20 +reaction('H2O2 + OH => H2O + HO2', [5.400000e+12, 0.0, 4200.0]) + +# Reaction 21 +reaction('H2O + HO2 => H2O2 + OH', [1.802000e+13, 0.0, 134750.0]) + +# Reaction 22 +three_body_reaction('H + H + M => H2 + M', [1.800000e+18, -1.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 23 +three_body_reaction('OH + H + M => H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 24 +three_body_reaction('O + O + M => O2 + M', [2.900000e+17, -1.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 25 +reaction('CO + OH => CO2 + H', [4.400000e+06, 1.5, -3100.0]) + +# Reaction 26 +reaction('CO2 + H => CO + OH', [4.956000e+08, 1.5, 89760.0]) + +# Reaction 27 +reaction('CH + O2 => HCO + O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 28 +reaction('CO2 + CH => HCO + CO', [3.400000e+12, 0.0, 2900.0]) + +# Reaction 29 +reaction('HCO + H => CO + H2', [2.000000e+14, 0.0, 0.0]) + +# Reaction 30 +reaction('HCO + OH => CO + H2O', [1.000000e+14, 0.0, 0.0]) + +# Reaction 31 +reaction('HCO + O2 => CO + HO2', [3.000000e+12, 0.0, 0.0]) + +# Reaction 32 +three_body_reaction('HCO + M => CO + H + M', [7.100000e+14, 0.0, 70300.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 33 +three_body_reaction('CO + H + M => HCO + M', [1.136000e+15, 0.0, 9970.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 34 +reaction('CH2 + H => CH + H2', [8.400000e+09, 1.5, 1400.0]) + +# Reaction 35 +reaction('CH + H2 => CH2 + H', [5.830000e+09, 1.5, 13080.0]) + +# Reaction 36 +reaction('CH2 + O => CO + H + H', [8.000000e+13, 0.0, 0.0]) + +# Reaction 37 +reaction('CH2 + O2 => CO + OH + H', [6.500000e+12, 0.0, 6300.0]) + +# Reaction 38 +reaction('CH2 + O2 => CO2 + H + H', [6.500000e+12, 0.0, 6300.0]) + +# Reaction 39 +reaction('CH2O + H => HCO + H2', [2.500000e+13, 0.0, 16700.0]) + +# Reaction 40 +reaction('CH2O + O => HCO + OH', [3.500000e+13, 0.0, 14600.0]) + +# Reaction 41 +reaction('CH2O + OH => HCO + H2O', [3.000000e+13, 0.0, 5000.0]) + +# Reaction 42 +three_body_reaction('CH2O + M => HCO + H + M', [1.400000e+17, 0.0, 320000.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 43 +reaction('CH3 + H => CH2 + H2', [1.800000e+14, 0.0, 63000.0]) + +# Reaction 44 +reaction('CH2 + H2 => CH3 + H', [3.680000e+13, 0.0, 44300.0]) + +# Reaction 45 +falloff_reaction('CH3 + H (+ M) => CH4 (+ M)', + kf=[2.108000e+14, 0.0, 0.0], + kf0=[6.257000e+23, -1.8, 0.0], + falloff=Troe(A=0.577, T3=1e-50, T1=2370.0)) + +# Reaction 46 +reaction('CH3 + O => CH2O + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 47 +falloff_reaction('CH3 + CH3 (+ M) => C2H6 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[1.270000e+41, -7.0, 11560.0], + falloff=Troe(A=0.62, T3=73.0, T1=1180.0)) + +# Reaction 48 +reaction('CH3 + O2 => CH2O + OH', [3.400000e+11, 0.0, 37400.0]) + +# Reaction 49 +reaction('CH4 + H => CH3 + H2', [2.200000e+04, 3.0, 36600.0]) + +# Reaction 50 +reaction('CH3 + H2 => CH4 + H', [8.391000e+02, 3.0, 34560.0]) + +# Reaction 51 +reaction('CH4 + O => CH3 + OH', [1.200000e+07, 2.1, 31900.0]) + +# Reaction 52 +reaction('CH4 + OH => CH3 + H2O', [1.600000e+06, 2.1, 10300.0]) + +# Reaction 53 +reaction('CH3 + H2O => CH4 + OH', [2.631000e+05, 2.1, 70920.0]) + +# Reaction 54 +reaction('C2H + H2 => C2H2 + H', [1.100000e+13, 0.0, 12000.0]) + +# Reaction 55 +reaction('C2H2 + H => C2H + H2', [5.270000e+13, 0.0, 119950.0]) + +# Reaction 56 +reaction('C2H + O2 => C2HO + O', [5.000000e+13, 0.0, 6300.0]) + +# Reaction 57 +reaction('C2HO + H => CH2 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 58 +reaction('CH2 + CO => C2HO + H', [2.361000e+12, 0.0, -29390.0]) + +# Reaction 59 +reaction('C2HO + O => CO + CO + H', [1.000000e+14, 0.0, 0.0]) + +# Reaction 60 +reaction('C2H2 + O => CH2 + CO', [4.100000e+08, 1.5, 7100.0]) + +# Reaction 61 +reaction('C2H2 + O => C2HO + H', [4.300000e+14, 0.0, 50700.0]) + +# Reaction 62 +reaction('C2H2 + OH => C2H + H2O', [1.000000e+13, 0.0, 29300.0]) + +# Reaction 63 +reaction('C2H + H2O => C2H2 + OH', [9.000000e+12, 0.0, -15980.0]) + +# Reaction 64 +reaction('C2H2 + CH => C3H3', [2.100000e+14, 0.0, -0.5]) + +# Reaction 65 +reaction('C2H3 + H => C2H2 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('C2H3 + O2 => C2H2 + HO2', [5.400000e+11, 0.0, 0.0]) + +# Reaction 67 +falloff_reaction('C2H3 (+ M) => C2H2 + H (+ M)', + kf=[2.000000e+14, 0.0, 166290.0], + kf0=[1.187000e+42, -7.5, 190400.0], + falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) + +# Reaction 68 +falloff_reaction('C2H2 + H (+ M) => C2H3 (+ M)', + kf=[1.053000e+14, 0.0, 3390.0], + kf0=[6.249555e+41, -7.5, 27500.0], + falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) + +# Reaction 69 +reaction('C2H4 + H => C2H3 + H2', [1.500000e+14, 0.0, 42700.0]) + +# Reaction 70 +reaction('C2H3 + H2 => C2H4 + H', [9.600000e+12, 0.0, 32640.0]) + +# Reaction 71 +reaction('C2H4 + O => CH3 + CO + H', [1.600000e+09, 1.2, 3100.0]) + +# Reaction 72 +reaction('C2H4 + OH => C2H3 + H2O', [3.000000e+13, 0.0, 12600.0]) + +# Reaction 73 +reaction('C2H3 + H2O => C2H4 + OH', [8.283000e+12, 0.0, 65200.0]) + +# Reaction 74 +three_body_reaction('C2H4 + M => C2H2 + H2 + M', [2.500000e+17, 0.0, 319800.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 75 +reaction('C2H5 + H => CH3 + CH3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 76 +reaction('CH3 + CH3 => C2H5 + H', [3.547000e+12, 0.0, 49680.0]) + +# Reaction 77 +reaction('C2H5 + O2 => C2H4 + HO2', [2.000000e+12, 0.0, 20900.0]) + +# Reaction 78 +falloff_reaction('C2H5 (+ M) => C2H4 + H (+ M)', + kf=[1.300000e+13, 0.0, 167000.0], + kf0=[1.000000e+16, 0.0, 126000.0], + falloff=Troe(A=0.5, T3=422.8, T1=422.8)) + +# Reaction 79 +falloff_reaction('C2H4 + H (+ M) => C2H5 (+ M)', + kf=[2.073000e+13, 0.0, 13610.0], + kf0=[1.594615e+15, 0.0, -27390.0], + falloff=Troe(A=0.5, T3=422.8, T1=422.8)) + +# Reaction 80 +reaction('C2H6 + H => C2H5 + H2', [5.400000e+02, 3.5, 21800.0]) + +# Reaction 81 +reaction('C2H6 + O => C2H5 + OH', [3.000000e+07, 2.0, 21400.0]) + +# Reaction 82 +reaction('C2H6 + OH => C2H5 + H2O', [6.300000e+06, 2.0, 2700.0]) + +# Reaction 83 +reaction('C3H3 + O2 => C2HO + CH2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 84 +reaction('C3H3 + O => C2H3 + CO', [3.800000e+13, 0.0, 0.0]) + +# Reaction 85 +reaction('C3H4 => C3H3 + H', [5.000000e+14, 0.0, 370000.0]) + +# Reaction 86 +reaction('C3H3 + H => C3H4', [1.700000e+13, 0.0, 19880.0]) + +# Reaction 87 +reaction('C3H4 + O => C2H2 + CH2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 88 +reaction('C3H4 + O => C2H3 + HCO', [1.000000e+12, 0.0, 0.0]) + +# Reaction 89 +reaction('C3H4 + OH => C2H3 + CH2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 90 +reaction('C3H4 + OH => C2H4 + HCO', [1.000000e+12, 0.0, 0.0]) + +# Reaction 91 +reaction('C3H5 => C3H4 + H', [3.980000e+13, 0.0, 293100.0]) + +# Reaction 92 +reaction('C3H4 + H => C3H5', [1.267000e+13, 0.0, 32480.0]) + +# Reaction 93 +reaction('C3H5 + H => C3H4 + H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 94 +reaction('C3H6 => C2H3 + CH3', [3.150000e+15, 0.0, 359300.0]) + +# Reaction 95 +reaction('C2H3 + CH3 => C3H6', [2.511000e+12, 0.0, -34690.0]) + +# Reaction 96 +reaction('C3H6 + H => C3H5 + H2', [5.000000e+12, 0.0, 6300.0]) + +# Reaction 97 +reaction('N*C3H7 => C2H4 + CH3', [9.600000e+13, 0.0, 129800.0]) + +# Reaction 98 +reaction('N*C3H7 => C3H6 + H', [1.250000e+14, 0.0, 154900.0]) + +# Reaction 99 +reaction('C3H6 + H => N*C3H7', [4.609000e+14, 0.0, 21490.0]) + +# Reaction 100 +reaction('I*C3H7 => C2H4 + CH3', [6.300000e+13, 0.0, 154500.0]) + +# Reaction 101 +reaction('I*C3H7 + O2 => C3H6 + HO2', [1.000000e+12, 0.0, 20900.0]) + +# Reaction 102 +reaction('C3H8 + H => N*C3H7 + H2', [1.300000e+14, 0.0, 40600.0]) + +# Reaction 103 +reaction('C3H8 + H => I*C3H7 + H2', [1.000000e+14, 0.0, 34900.0]) + +# Reaction 104 +reaction('C3H8 + O => N*C3H7 + OH', [3.000000e+13, 0.0, 24100.0]) + +# Reaction 105 +reaction('C3H8 + O => I*C3H7 + OH', [2.600000e+13, 0.0, 18700.0]) + +# Reaction 106 +reaction('C3H8 + OH => N*C3H7 + H2O', [3.700000e+12, 0.0, 6900.0]) + +# Reaction 107 +reaction('C3H8 + OH => I*C3H7 + H2O', [2.800000e+12, 0.0, 3600.0]) diff --git a/constant/propane-peters/reactions b/constant/propane-peters/reactions new file mode 100644 index 0000000..e548bae --- /dev/null +++ b/constant/propane-peters/reactions @@ -0,0 +1,20 @@ +species +( + O2 + H2O + CH4 + CO2 + N2 +); + +reactions +{ + methaneReaction + { + type irreversibleArrheniusReaction; + reaction "CH4 + 2O2 = CO2 + 2H2O"; + A 5.2e16; + beta 0; + Ta 14906; + } +} diff --git a/constant/propane-peters/thermo.compressibleGas b/constant/propane-peters/thermo.compressibleGas new file mode 100644 index 0000000..ffff2de --- /dev/null +++ b/constant/propane-peters/thermo.compressibleGas @@ -0,0 +1,129 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object thermo.compressibleGas; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +O2 +{ + specie + { + nMoles 1; + molWeight 31.9988; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 3.69758 0.00061352 -1.25884e-07 1.77528e-11 -1.13644e-15 -1233.93 3.18917 ); + lowCpCoeffs ( 3.21294 0.00112749 -5.75615e-07 1.31388e-09 -8.76855e-13 -1005.25 6.03474 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +H2O +{ + specie + { + nMoles 1; + molWeight 18.0153; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.67215 0.00305629 -8.73026e-07 1.201e-10 -6.39162e-15 -29899.2 6.86282 ); + lowCpCoeffs ( 3.38684 0.00347498 -6.3547e-06 6.96858e-09 -2.50659e-12 -30208.1 2.59023 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +CH4 +{ + specie + { + nMoles 1; + molWeight 16.0428; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 1.63543 0.0100844 -3.36924e-06 5.34973e-10 -3.15528e-14 -10005.6 9.9937 ); + lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84744e-08 1.66694e-11 -10246.6 -4.64132 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +CO2 +{ + specie + { + nMoles 1; + molWeight 44.01; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 4.45362 0.00314017 -1.27841e-06 2.394e-10 -1.66903e-14 -48967 -0.955396 ); + lowCpCoeffs ( 2.27572 0.00992207 -1.04091e-05 6.86669e-09 -2.11728e-12 -48373.1 10.1885 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +N2 +{ + specie + { + nMoles 1; + molWeight 28.0134; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 ); + lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44486e-12 -1020.9 3.95037 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + + +// ************************************************************************* // diff --git a/constant/thermophysicalProperties b/constant/thermophysicalProperties new file mode 100644 index 0000000..73808fd --- /dev/null +++ b/constant/thermophysicalProperties @@ -0,0 +1,37 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object thermophysicalProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +thermoType +{ + type hePsiThermo; + mixture reactingMixture; + transport cantera; // sutherland; // + thermo janaf; + energy sensibleEnthalpy; + equationOfState perfectGas; + specie specie; +} + +inertSpecie N2; + +chemistryReader foamChemistryReader; + +foamChemistryFile "$FOAM_CASE/constant/2step-be/reactions"; + +foamChemistryThermoFile "$FOAM_CASE/constant/2step-be/thermo.compressibleGas"; + +// ************************************************************************* // diff --git a/constant/turbulenceProperties b/constant/turbulenceProperties new file mode 100644 index 0000000..f74143b --- /dev/null +++ b/constant/turbulenceProperties @@ -0,0 +1,21 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object turbulenceProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +simulationType laminar; + + +// ************************************************************************* // diff --git a/job.mpi b/job.mpi new file mode 100644 index 0000000..7d9609c --- /dev/null +++ b/job.mpi @@ -0,0 +1,12 @@ +#!/bin/bash + +#SBATCH -J uae_2step # Job name +#SBATCH -o job.%j.out # Name of stdout output file (%j expands to jobId) +#SBATCH -n 80 # Total number of mpi tasks requested +#SBATCH --ntasks-per-node=16 +#SBATCH --mail-user=ignis@postech.ac.kr +#SBATCH --mail-type=ALL + +# Launch MPI-based executable + +mpirun reactingFoam -parallel diff --git a/khalifa.foam b/khalifa.foam new file mode 100644 index 0000000..e69de29 diff --git a/system/controlDict b/system/controlDict new file mode 100644 index 0000000..9a7ff48 --- /dev/null +++ b/system/controlDict @@ -0,0 +1,92 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object controlDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +application reactingFoam; + +startFrom latestTime; // startTime; // + +startTime 0; + +stopAt noWriteNow; // nextWrite; // writeNow; // endTime; // + +endTime 1.0; + +deltaT 1.0e-6; + +writeControl adjustableRunTime; // clockTime; // timeStep; // + +writeInterval 0.1; // 0.000078; //3600; // 400; // 10000; // + +purgeWrite 0; + +/* +secondaryWriteControl timeStep; //clockTime; // + +secondaryWriteInterval 501; // 3600; // + +secondaryPurgeWrite 1; + +secondaryWriteControl clockTime; // timeStep; // + +secondaryWriteInterval 600; // 1; + +secondaryPurgeWrite 2; +*/ + +writeFormat ascii; + +writePrecision 6; + +writeCompression off; + +timeFormat general; + +timePrecision 8; + +runTimeModifiable true; + +adjustTimeStep yes; + +maxCo 0.4; + + +functions +{ + fieldMinMax1 + { + type fieldMinMax; + functionObjectLibs ("libfieldFunctionObjects.so"); + /* + region defaultRegion; + enabled yes; + timeStart 0; + timeEnd 10; + outputControl outputTime; + outputInterval 1; + */ + write no; + log yes; + location yes; + mode magnitude; + fields + ( + p + ); + } +} + +// ************************************************************************* // diff --git a/system/decomposeParDict b/system/decomposeParDict new file mode 100644 index 0000000..4dfff3d --- /dev/null +++ b/system/decomposeParDict @@ -0,0 +1,62 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.2.2 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object decomposeParDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +numberOfSubdomains 80; + +// method manual; +method simple; +// method scotch; + +simpleCoeffs +{ + // n ( 4 5 1 ); + n ( 80 1 1 ); + delta 0.001; +} + + +/* +simpleCoeffs +{ + n ( 1 2 2 ); + delta 0.001; +} +*/ + +hierarchicalCoeffs +{ + n ( 1 1 1 ); + delta 0.001; + order xyz; +} + +scotchCoeffs +{ + +} + +manualCoeffs +{ + dataFile "manualDecomposition-24"; +} + +distributed no; + +roots ( ); + + +// ************************************************************************* // diff --git a/system/fvOptions b/system/fvOptions new file mode 100644 index 0000000..d389334 --- /dev/null +++ b/system/fvOptions @@ -0,0 +1,34 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvOptions; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +source1 +{ + type fixedTemperatureConstraint; + active true; + timeStart 0.0; + duration 0.1; + selectionMode cellSet; + cellSet ignitionCells; + + fixedTemperatureConstraintCoeffs + { + mode uniform; + temperature 2200; + } +} + +// ************************************************************************* // diff --git a/system/fvSchemes b/system/fvSchemes new file mode 100644 index 0000000..c207593 --- /dev/null +++ b/system/fvSchemes @@ -0,0 +1,76 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSchemes; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +ddtSchemes +{ + default Euler; +} + +gradSchemes +{ + default Gauss linear; +} + +divSchemes +{ + default none; + +/* + div(phi,U) Gauss linearUpwindV cellLimited 1; + div(phi,Yi_h) Gauss linearUpwind cellLimited 1; + div(phi,K) Gauss linearUpwind cellLimited 1; + div(phid,p) Gauss linearUpwind cellLimited 1; + div(phi,epsilon) Gauss linearUpwind cellLimited 1; + div(phi,k) Gauss linearUpwind cellLimited 1; + div((muEff*dev2(T(grad(U))))) Gauss linear; + div((interpolate((((De|ng)|Te)*grad(Te)))&S),ne) Gauss linearUpwind cellLimited 1; + div(ve,ne) Gauss linearUpwind cellLimited 1; +*/ + div(phi,U) Gauss limitedLinearV 1; + div(phi,Yi_h) Gauss limitedLinear 1; + div(phi,K) Gauss limitedLinear 1; + div(phid,p) Gauss limitedLinear 1; + div(phi,epsilon) Gauss limitedLinear 1; + div(phi,k) Gauss limitedLinear 1; + div((muEff*dev2(T(grad(U))))) Gauss linear; + div((interpolate((((De|ng)|Te)*grad(Te)))&S),ne) Gauss limitedLinear 1; + div(ve,ne) Gauss limitedLinear 1; +} + +laplacianSchemes +{ + default Gauss linear orthogonal; +} + +interpolationSchemes +{ + default linear; +} + +snGradSchemes +{ + default orthogonal; +} + +fluxRequired +{ + default no; + p; +} + + +// ************************************************************************* // diff --git a/system/fvSolution b/system/fvSolution new file mode 100644 index 0000000..df6ab76 --- /dev/null +++ b/system/fvSolution @@ -0,0 +1,95 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSolution; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +solvers +{ + "rho.*" + { + solver diagonal; + } + + p + { + solver PCG; + preconditioner DIC; + tolerance 1e-6; + relTol 0.1; + } + + pFinal + { + $p; + tolerance 1e-6; + relTol 0.0; + } + + "(U|h|k|epsilon)" + { + solver PBiCG; + preconditioner DILU; + tolerance 1e-6; + relTol 0.1; + } + + "(U|h|k|epsilon)Final" + { + $U; + relTol 0; + } + + Yi + { + solver smoothSolver; + smoother DILU; + tolerance 1e-6; + relTol 0; + // $hFinal; + } + + ne + { + $Yi; + tolerance 1e-9; + nNeSubCycles 1000; + } + + Phi + { + solver PCG; + preconditioner DIC; + tolerance 1e-08; + relTol 0.2; + } + + PhiFinal + { + $Phi; + tolerance 1e-08; + relTol 0.0; + } +} + +PIMPLE +{ + momentumPredictor no; + nOuterCorrectors 1; + nCorrectors 2; + nNonOrthogonalCorrectors 0; +} + + +// ************************************************************************* // diff --git a/system/manDecomp.py b/system/manDecomp.py new file mode 100644 index 0000000..193ebc6 --- /dev/null +++ b/system/manDecomp.py @@ -0,0 +1,26 @@ +# coding: utf-8 +import numpy as np + +''' +y1 = np.arange(0, 30e-3, 1.5e-3) +y2 = np.arange(30e-3, 41e-3, 2.5e-3) +''' +y1 = [] +y2 = np.linspace(0, 40.0e-3, 81) + +y = np.hstack((y1, y2)) + +form = ''' + boxToCell + {{ + box ({0} -1 -1) ({1} 1 1); + + fieldValues + ( + volScalarFieldValue cellDist {2} + ); + }} +''' + +for i, yi in enumerate(y[:-1]): + print form.format(yi, y[i+1], i) diff --git a/system/mapFieldsDict b/system/mapFieldsDict new file mode 100644 index 0000000..daf1523 --- /dev/null +++ b/system/mapFieldsDict @@ -0,0 +1,26 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object mapFieldsDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +patchMap ( +nzLow nzLow +nzUpp nzUpp +); + +cuttingPatches ( ); + + +// ************************************************************************* // diff --git a/system/sampleDict b/system/sampleDict new file mode 100644 index 0000000..ff20289 --- /dev/null +++ b/system/sampleDict @@ -0,0 +1,325 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object sampleDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +// Set output format : choice of +// xmgr +// jplot +// gnuplot +// raw +// vtk +// ensight +// csv +setFormat raw; + +// Surface output format. Choice of +// null : suppress output +// ensight : Ensight Gold format, one field per case file +// foamFile : separate points, faces and values file +// dx : DX scalar or vector format +// vtk : VTK ascii format +// raw : x y z value format for use with e.g. gnuplot 'splot'. +// +// Note: +// other formats such as obj, stl, etc can also be written (by proxy) +// but without any values! +surfaceFormat vtk; + +// optionally define extra controls for the output formats +formatOptions +{ + ensight + { + format ascii; + } +} + +// interpolationScheme. choice of +// cell : use cell-centre value only; constant over cells +// (default) +// cellPoint : use cell-centre and vertex values +// cellPointFace : use cell-centre, vertex and face values. +// pointMVC : use point values only (Mean Value Coordinates) +// cellPatchConstrained : like 'cell' but uses cell-centre except on +// boundary faces where it uses the boundary value. +// For use with e.g. patchCloudSet. +// 1] vertex values determined from neighbouring cell-centre values +// 2] face values determined using the current face interpolation scheme +// for the field (linear, gamma, etc.) +interpolationScheme cellPoint; + +// Fields to sample. +fields +( + p + U +); + +// Set sampling definition: choice of +// uniform evenly distributed points on line +// face one point per face intersection +// midPoint one point per cell, inbetween two face intersections +// midPointAndFace combination of face and midPoint +// +// polyLine specified points, not nessecary on line, uses +// tracking +// cloud specified points, uses findCell +// triSurfaceMeshPointSet points of triSurface +// +// axis: how to write point coordinate. Choice of +// - x/y/z: x/y/z coordinate only +// - xyz: three columns +// (probably does not make sense for anything but raw) +// - distance: distance from start of sampling line (if uses line) or +// distance from first specified sampling point +// +// type specific: +// uniform, face, midPoint, midPointAndFace : start and end coordinate +// uniform: extra number of sampling points +// polyLine, cloud: list of coordinates +// patchCloud: list of coordinates and set of patches to look for nearest +// patchSeed: random sampling on set of patches. Points slightly off +// face centre. +sets +( + lineX1 + { + type uniform; + axis distance; + + //- cavity. Slightly perturbed so not to align with face or edge. + start (0.0201 0.05101 0.00501); + end (0.0601 0.05101 0.00501); + nPoints 10; + } + + lineX2 + { + type face; + axis x; + + //- cavity + start (0.0001 0.0525 0.00501); + end (0.0999 0.0525 0.00501); + } + + somePoints + { + type cloud; + axis xyz; + points ((0.049 0.049 0.00501)(0.051 0.049 0.00501)); + } + + somePatchPoints + { + // Sample nearest points on selected patches. Looks only up to + // maxDistance away. Any sampling point not found will get value + // pTraits::max (usually VGREAT) + // Use with interpolations: + // - cell (cell value) + // - cellPatchConstrained (boundary value) + // - cellPoint (interpolated boundary value) + type patchCloud; + axis xyz; + points ((0.049 0.099 0.005)(0.051 0.054 0.005)); + maxDistance 0.1; // maximum distance to search + patches (".*Wall.*"); + } + + patchSeed + { + type patchSeed; + axis xyz; + patches (".*Wall.*"); + // Number of points to seed. Divided amongst all processors according + // to fraction of patches they hold. + maxPoints 100; + } + +); + + +// Surface sampling definition +// +// 1] patches are not triangulated by default +// 2] planes are always triangulated +// 3] iso-surfaces are always triangulated +surfaces +( + constantPlane + { + type plane; // always triangulated + basePoint (0.0501 0.0501 0.005); + normalVector (0.1 0.1 1); + + //- Optional: restrict to a particular zone + // zone zone1; + + //- Optional: do not triangulate (only for surfaceFormats that support + // polygons) + //triangulate false; + } + + interpolatedPlane + { + type plane; // always triangulated + + // Make plane relative to the coordinateSystem (Cartesian) + coordinateSystem + { + origin (0.0501 0.0501 0.005); + + // Add a coordinate rotation + // (required, so here one that doesn't change anything) + coordinateRotation + { + type axesRotation; + e1 (1 0 0); + e2 (0 1 0); + } + } + basePoint (0 0 0); + normalVector (0.1 0.1 1); + interpolate true; + } + + walls_constant + { + type patch; + patches ( ".*Wall.*" ); + // Optional: whether to leave as faces (=default) or triangulate + // triangulate false; + } + + walls_interpolated + { + type patch; + patches ( ".*Wall.*" ); + interpolate true; + // Optional: whether to leave as faces (=default) or triangulate + // triangulate false; + } + + nearWalls_interpolated + { + // Sample cell values off patch. Does not need to be the near-wall + // cell, can be arbitrarily far away. + type patchInternalField; + patches ( ".*Wall.*" ); + interpolate true; + + + // Optional: specify how to obtain sampling points from the patch + // face centres (default is 'normal') + // + // //- Specify distance to offset in normal direction + offsetMode normal; + distance 0.1; + // + // //- Specify single uniform offset + // offsetMode uniform; + // offset (0 0 0.0001); + // + // //- Specify offset per patch face + // offsetMode nonuniform; + // offsets ((0 0 0.0001) (0 0 0.0002)); + + + // Optional: whether to leave as faces (=default) or triangulate + // triangulate false; + } + + interpolatedIso + { + // Iso surface for interpolated values only + type isoSurface; // always triangulated + isoField rho; + isoValue 0.5; + interpolate true; + + //zone ABC; // Optional: zone only + //exposedPatchName fixedWalls; // Optional: zone only + + // regularise false; // Optional: do not simplify + // mergeTol 1e-10; // Optional: fraction of mesh bounding box + // to merge points (default=1e-6) + } + constantIso + { + // Iso surface for constant values. + // Triangles guaranteed not to cross cells. + type isoSurfaceCell; // always triangulated + isoField rho; + isoValue 0.5; + interpolate false; + regularise false; // do not simplify + // mergeTol 1e-10; // Optional: fraction of mesh bounding box + // to merge points (default=1e-6) + } + + triangleCut + { + // Cutingplane using iso surface + type cuttingPlane; + planeType pointAndNormal; + pointAndNormalDict + { + basePoint (0.4 0 0.4); + normalVector (1 0.2 0.2); + } + interpolate true; + + //zone ABC; // Optional: zone only + //exposedPatchName fixedWalls; // Optional: zone only + + // regularise false; // Optional: do not simplify + // mergeTol 1e-10; // Optional: fraction of mesh bounding box + // to merge points (default=1e-6) + } + + distance + { + // Isosurface from signed/unsigned distance to surface + type distanceSurface; + signed true; + + // Definition of surface + surfaceType triSurfaceMesh; + surfaceName integrationPlane.stl; + // Distance to surface + distance 0.0; + + //cell false;// optional: use isoSurface instead + // of isoSurfaceCell + interpolate false; + regularise false; // Optional: do not simplify + // mergeTol 1e-10; // Optional: fraction of mesh bounding box + // to merge points (default=1e-6) + } + + triSurfaceSampling + { + // Sampling on triSurface + type sampledTriSurfaceMesh; + surface integrationPlane.stl; + source boundaryFaces; // What to sample: cells (nearest cell) + // insideCells (only triangles inside cell) + // boundaryFaces (nearest boundary face) + interpolate true; + } +); + + +// *********************************************************************** // diff --git a/system/setFieldsDict b/system/setFieldsDict new file mode 100644 index 0000000..32429ec --- /dev/null +++ b/system/setFieldsDict @@ -0,0 +1,294 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object setFieldsDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +defaultFieldValues +( + // volScalarFieldValue alpha1 0 + // volVectorFieldValue U (0 0 0) +); + +regions +( + // Set cell values + // (does zerogradient on boundaries) + + boxToCell + { + box (-1 0.0 -1) (1 0.0003125 1); + + fieldValues + ( + volScalarFieldValue cellDist 0 + ); + } + + + boxToCell + { + box (-1 0.0003125 -1) (1 0.000625 1); + + fieldValues + ( + volScalarFieldValue cellDist 1 + ); + } + + + boxToCell + { + box (-1 0.000625 -1) (1 0.0009375 1); + + fieldValues + ( + volScalarFieldValue cellDist 2 + ); + } + + + boxToCell + { + box (-1 0.0009375 -1) (1 0.00125 1); + + fieldValues + ( + volScalarFieldValue cellDist 3 + ); + } + + + boxToCell + { + box (-1 0.00125 -1) (1 0.0015625 1); + + fieldValues + ( + volScalarFieldValue cellDist 4 + ); + } + + + boxToCell + { + box (-1 0.0015625 -1) (1 0.001875 1); + + fieldValues + ( + volScalarFieldValue cellDist 5 + ); + } + + + boxToCell + { + box (-1 0.001875 -1) (1 0.0021875 1); + + fieldValues + ( + volScalarFieldValue cellDist 6 + ); + } + + + boxToCell + { + box (-1 0.0021875 -1) (1 0.0025 1); + + fieldValues + ( + volScalarFieldValue cellDist 7 + ); + } + + + boxToCell + { + box (-1 0.0025 -1) (1 0.0028125 1); + + fieldValues + ( + volScalarFieldValue cellDist 8 + ); + } + + + boxToCell + { + box (-1 0.0028125 -1) (1 0.003125 1); + + fieldValues + ( + volScalarFieldValue cellDist 9 + ); + } + + + boxToCell + { + box (-1 0.003125 -1) (1 0.0034375 1); + + fieldValues + ( + volScalarFieldValue cellDist 10 + ); + } + + + boxToCell + { + box (-1 0.0034375 -1) (1 0.00375 1); + + fieldValues + ( + volScalarFieldValue cellDist 11 + ); + } + + + boxToCell + { + box (-1 0.00375 -1) (1 0.0040625 1); + + fieldValues + ( + volScalarFieldValue cellDist 12 + ); + } + + + boxToCell + { + box (-1 0.0040625 -1) (1 0.004375 1); + + fieldValues + ( + volScalarFieldValue cellDist 13 + ); + } + + + boxToCell + { + box (-1 0.004375 -1) (1 0.0046875 1); + + fieldValues + ( + volScalarFieldValue cellDist 14 + ); + } + + + boxToCell + { + box (-1 0.0046875 -1) (1 0.005 1); + + fieldValues + ( + volScalarFieldValue cellDist 15 + ); + } + + + boxToCell + { + box (-1 0.005 -1) (1 0.0053125 1); + + fieldValues + ( + volScalarFieldValue cellDist 16 + ); + } + + + boxToCell + { + box (-1 0.0053125 -1) (1 0.005625 1); + + fieldValues + ( + volScalarFieldValue cellDist 17 + ); + } + + + boxToCell + { + box (-1 0.005625 -1) (1 0.0059375 1); + + fieldValues + ( + volScalarFieldValue cellDist 18 + ); + } + + + boxToCell + { + box (-1 0.0059375 -1) (1 0.00625 1); + + fieldValues + ( + volScalarFieldValue cellDist 19 + ); + } + + + boxToCell + { + box (-1 0.00625 -1) (1 0.0065625 1); + + fieldValues + ( + volScalarFieldValue cellDist 20 + ); + } + + + boxToCell + { + box (-1 0.0065625 -1) (1 0.006875 1); + + fieldValues + ( + volScalarFieldValue cellDist 21 + ); + } + + + boxToCell + { + box (-1 0.006875 -1) (1 0.0071875 1); + + fieldValues + ( + volScalarFieldValue cellDist 22 + ); + } + + + boxToCell + { + box (-1 0.0071875 -1) (1 0.0075 1); + + fieldValues + ( + volScalarFieldValue cellDist 23 + ); + } + + +); + + diff --git a/system/topoSetDict b/system/topoSetDict new file mode 100644 index 0000000..70e215d --- /dev/null +++ b/system/topoSetDict @@ -0,0 +1,425 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.0 | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object topoSetDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +// List of actions. Each action is a dictionary with e.g. +// // name of set +// name c0; +// +// // type: pointSet/faceSet/cellSet/faceZoneSet/cellZoneSet +// type cellSet; +// +// // action to perform on set. Two types: +// // - require no source : clear/invert/remove +// // clear : clears set or zone +// // invert : select all currently non-selected elements +// // remove : removes set or zone +// // - require source : new/add/delete/subset +// // new : create new set or zone from source +// // add : add source to contents +// // delete : deletes source from contents +// // subset : keeps elements both in contents and source +// action new; +// +// The source entry varies according to the type of set: +// +// cellSet +// ~~~~~~~ +// +// // Select by explicitly providing cell labels +// source labelToCell; +// sourceInfo +// { +// value (12 13 56); // labels of cells +// } +// +// // Copy elements from cellSet +// source cellToCell; +// sourceInfo +// { +// set c1; +// } +// +// // Cells in cell zone +// source zoneToCell; +// sourceInfo +// { +// name ".*Zone"; // Name of cellZone, regular expressions allowed +// } +// +// // Cells on master or slave side of faceZone +// source faceZoneToCell; +// sourceInfo +// { +// name ".*Zone"; // Name of faceZone, regular expressions allowed +// option master; // master/slave +// } +// +// // Select based on faceSet +// source faceToCell; +// sourceInfo +// { +// set f0; // Name of faceSet +// +// //option neighbour; // cell with neighbour in faceSet +// //option owner; // ,, owner +// option any; // cell with any face in faceSet +// //option all; // cell with all faces in faceSet +// } +// +// // Select based on pointSet +// source pointToCell; +// sourceInfo +// { +// set p0; +// option any; // cell with any point in pointSet +// //option edge; // cell with an edge with both points in pointSet +// } +// +// // Select based on cellShape +// source shapeToCell; +// sourceInfo +// { +// type hex; // hex/wedge/prism/pyr/tet/tetWedge/splitHex +// } +// +// // Cells with cell centre within box ('box') or multiple boxes ('boxes') +// source boxToCell; +// sourceInfo +// { +// box (0 0 0) (1 1 1); +// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11)); +// } +// +// // Cells with cell centre within box +// // Is skewed, rotated box. Given as origin and three spanning vectors. +// source rotatedBoxToCell; +// sourceInfo +// { +// origin (0.2 0.2 -10); +// i (0.2 0.2 0); +// j (-0.2 0.2 0); +// k (10 10 10); +// } +// +// // Cells with centre within cylinder +// source cylinderToCell; +// sourceInfo +// { +// p1 (0.2 0.2 -10); // start point on cylinder axis +// p2 (0.2 0.2 0); // end point on cylinder axis +// radius 5.0; +// } +// +// // Cells with centre within sphere +// source sphereToCell; +// sourceInfo +// { +// centre (0.2 0.2 -10); +// radius 5.0; +// } +// +// // Cells with cellCentre nearest to coordinates +// source nearestToCell; +// sourceInfo +// { +// points ((0 0 0) (1 1 1)(2 2 2)); +// } +// +// // Select based on surface +// source surfaceToCell; +// sourceInfo +// { +// file "www.avl.com-geometry.stl"; +// useSurfaceOrientation false; // use closed surface inside/outside +// // test (ignores includeCut, +// // outsidePoints) +// outsidePoints ((-99 -99 -59)); // definition of outside +// includeCut false; // cells cut by surface +// includeInside false; // cells not on outside of surf +// includeOutside false; // cells on outside of surf +// nearDistance -1; // cells with centre near surf +// // (set to -1 if not used) +// curvature 0.9; // cells within nearDistance +// // and near surf curvature +// // (set to -100 if not used) +// } +// +// // values of field within certain range +// source fieldToCell; +// sourceInfo +// { +// fieldName U; // Note: uses mag(U) since volVectorField +// min 0.1; +// max 0.5; +// } +// +// // Mesh region (non-face connected part of (subset of)mesh) +// source regionToCell; +// sourceInfo +// { +// set c0; // optional name of cellSet giving mesh subset +// insidePoints ((1 2 3)); // points inside region to select +// nErode 0; // optional number of layers to erode +// // selection +// } +// +// // Cells underneath plane such that volume is reached. E.g. for use +// // in setFields to set the level given a wanted volume. +// source targetVolumeToCell; +// sourceInfo +// { +// volume 2e-05; +// normal (0 1 0); // usually in direction of gravity +// } +// +// +// +// faceSet +// ~~~~~~~ +// +// // Copy elements from faceSet +// source faceToFace; +// sourceInfo +// { +// set f1; +// } +// +// // Select based on cellSet +// source cellToFace; +// sourceInfo +// { +// set c0; +// option all; // All faces of cells +// //option both; // Only faces whose owner&neighbour are in cellSet +// } +// +// // Select based on pointSet +// source pointToFace; +// sourceInfo +// { +// set p0; +// option any; // Faces using any point in pointSet +// //option all // Faces with all points in pointSet +// //option edge // Faces with two consecutive points in pointSet +// } +// +// // Select by explicitly providing face labels +// source labelToFace; +// sourceInfo +// { +// value (12 13 56); // labels of faces +// } +// +// // All faces of patch +// source patchToFace; +// sourceInfo +// { +// name ".*Wall"; // Name of patch or patch group, +// // (regular expressions allowed) +// } +// +// // All boundary faces +// source boundaryToFace; +// sourceInfo +// { +// } +// +// // All faces of faceZone +// source zoneToFace; +// sourceInfo +// { +// name ".*Zone1"; // Name of faceZone, regular expressions allowed +// } +// +// // Faces with face centre within box ('box') or multiple boxes ('boxes') +// source boxToFace; +// sourceInfo +// { +// box (0 0 0) (1 1 1); +// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11)); +// } +// +// // Faces with normal to within certain angle aligned with vector. +// source normalToFace; +// sourceInfo +// { +// normal (0 0 1); // Vector +// cos 0.01; // Tolerance (max cos of angle) +// } +// +// // Walk on faces in faceSet, starting from face nearest given position +// source regionToFace; +// sourceInfo +// { +// set f0; +// nearPoint (0.1 0.1 0.005); +// } +// +// +// +// pointSet +// ~~~~~~~ +// +// // Copy elements from pointSet +// source pointToPoint; +// sourceInfo +// { +// set p1; +// } +// +// // Select based on cellSet +// source cellToPoint; +// sourceInfo +// { +// set c0; +// option all; // all points of cell +// } +// +// // Select based on faceSet +// source faceToPoint; +// sourceInfo +// { +// set f0; // name of faceSet +// option all; // all points of face +// } +// +// // Select by explicitly providing point labels +// source labelToPoint; +// sourceInfo +// { +// value (12 13 56); // labels of points +// } +// +// // All points in pointzone +// source zoneToPoint; +// sourceInfo +// { +// name ".*Zone"; // name of pointZone, regular expressions allowed +// } +// +// // Points nearest to coordinates +// source nearestToPoint; +// sourceInfo +// { +// points ((0 0 0) (1 1 1)); +// } +// +// // Points with coordinate within box ('box') or multiple boxes ('boxes') +// source boxToPoint; +// sourceInfo +// { +// box (0 0 0) (1 1 1); +// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11)); +// } +// +// // Select based on surface +// source surfaceToPoint; +// sourceInfo +// { +// file "www.avl.com-geometry.stl"; +// nearDistance 0.1; // points near to surface +// includeInside false; // points on inside of surface +// // (requires closed surface with consistent +// // normals) +// includeOutside false; // ,, outside ,, +// } +// +// +// +// +// cellZoneSet +// ~~~~~~~~~~~ +// (mirrors operations on a cellSet into a cellZone) +// +// // Select based on cellSet +// source setToCellZone; +// sourceInfo +// { +// set c0; // name of cellSet +// } +// +// +// +// faceZoneSet +// ~~~~~~~~~~~ +// // Select based on faceSet without orientation +// source setToFaceZone; +// sourceInfo +// { +// faceSet f0; // name of faceSet +// } +// +// // Select based on faceSet, using cellSet to determine orientation +// source setsToFaceZone; +// sourceInfo +// { +// faceSet f0; // name of faceSet +// cellSet c0; // name of cellSet of slave side +// flip false; // optional: flip the faceZone (so now the cellSet +// // is the master side) +// } +// +// // Select based on surface. Orientation from normals on surface +// { +// name fz0; +// type faceZoneSet; +// action new; +// source searchableSurfaceToFaceZone; +// sourceInfo +// { +// surface searchableSphere; +// centre (0.05 0.05 0.005); +// radius 0.025; +// //name sphere.stl; // Optional name if surface triSurfaceMesh +// } +// } +// +// +// +// pointZoneSet +// ~~~~~~~~~~~~ +// (mirrors operations on a pointSet into a pointZone) +// +// // Select based on pointSet +// source setToPointZone; +// sourceInfo +// { +// set p0; // name of pointSet +// } +// +// +// + +actions +( + // Example:pick up internal faces on outside of cellSet + // ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + // Load initial cellSet + { + name ignitionCells; + type cellZoneSet; + action new; + source boxToCell; + sourceInfo + { + box (-0.001 -0.001 -1) (0.001 0.001 1); + } + } + +); + +// ************************************************************************* //