diff --git a/0.org/C2H3O+ b/0.org/C2H3O+ new file mode 100644 index 0000000..43f3975 --- /dev/null +++ b/0.org/C2H3O+ @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object C2H3O+; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.C2H3O+; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.C2H3O+; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.C2H3O+; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.C2H3O+; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/CH3CO b/0.org/CH3CO new file mode 100644 index 0000000..3bb76e1 --- /dev/null +++ b/0.org/CH3CO @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object CH3CO; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.CH3CO; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.CH3CO; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.CH3CO; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.CH3CO; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/CH5O+ b/0.org/CH5O+ new file mode 100644 index 0000000..e20e6d0 --- /dev/null +++ b/0.org/CH5O+ @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object CH5O+; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.CH5O+; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.CH5O+; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.CH5O+; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.CH5O+; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/CHO2- b/0.org/CHO2- new file mode 100644 index 0000000..fffb90a --- /dev/null +++ b/0.org/CHO2- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object CHO2-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.CHO2-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.CHO2-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.CHO2-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.CHO2-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/CHO3- b/0.org/CHO3- new file mode 100644 index 0000000..f4b4e0e --- /dev/null +++ b/0.org/CHO3- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object CHO3-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.CHO3-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.CHO3-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.CHO3-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.CHO3-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/CO3- b/0.org/CO3- new file mode 100644 index 0000000..7130af6 --- /dev/null +++ b/0.org/CO3- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object CO3-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.CO3-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.CO3-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.CO3-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.CO3-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/H3O() b/0.org/H3O+ similarity index 99% rename from 0.org/H3O() rename to 0.org/H3O+ index d5c8f2c..9a4f16e 100644 --- a/0.org/H3O() +++ b/0.org/H3O+ @@ -11,7 +11,7 @@ FoamFile format ascii; class volScalarField; location "1.00003"; - object H3O(); + object H3O+; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -10028,28 +10028,28 @@ boundaryField nzLow { type inletOutlet; - phi phi_drift; + phi phi.H3O+; inletValue uniform 0; value uniform 0; } nzUpp { type inletOutlet; - phi phi_drift; + phi phi.H3O+; inletValue uniform 0; value uniform 0; } coLow { type inletOutlet; - phi phi_drift; + phi phi.H3O+; inletValue uniform 0; value uniform 0; } coUpp { type inletOutlet; - phi phi_drift; + phi phi.H3O+; inletValue uniform 0; value uniform 0; } diff --git a/0.org/HCO() b/0.org/HCO+ similarity index 99% rename from 0.org/HCO() rename to 0.org/HCO+ index 19976bc..efb64ea 100644 --- a/0.org/HCO() +++ b/0.org/HCO+ @@ -11,7 +11,7 @@ FoamFile format ascii; class volScalarField; location "1.00003"; - object HCO(); + object HCO+; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -10028,28 +10028,28 @@ boundaryField nzLow { type inletOutlet; - phi phi_drift; + phi phi.HCO+; inletValue uniform 0; value uniform 0; } nzUpp { type inletOutlet; - phi phi_drift; + phi phi.HCO+; inletValue uniform 0; value uniform 0; } coLow { type inletOutlet; - phi phi_drift; + phi phi.HCO+; inletValue uniform 0; value uniform 0; } coUpp { type inletOutlet; - phi phi_drift; + phi phi.HCO+; inletValue uniform 0; value uniform 0; } diff --git a/0.org/O- b/0.org/O- new file mode 100644 index 0000000..bcb8f5a --- /dev/null +++ b/0.org/O- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object O-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.O-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.O-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.O-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.O-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/O2- b/0.org/O2- new file mode 100644 index 0000000..dc5b6da --- /dev/null +++ b/0.org/O2- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object O2-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.O2-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.O2-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.O2-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.O2-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/OH- b/0.org/OH- new file mode 100644 index 0000000..0b92e6b --- /dev/null +++ b/0.org/OH- @@ -0,0 +1,73 @@ +/*--------------------------------*- C++ -*----------------------------------*\ +| ========= | | +| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | +| \\ / O peration | Version: 2.4.x | +| \\ / A nd | Web: www.OpenFOAM.org | +| \\/ M anipulation | | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "1.00003"; + object OH-; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + nzLow + { + type inletOutlet; + phi phi.OH-; + inletValue uniform 0; + value uniform 0; + } + nzUpp + { + type inletOutlet; + phi phi.OH-; + inletValue uniform 0; + value uniform 0; + } + coLow + { + type inletOutlet; + phi phi.OH-; + inletValue uniform 0; + value uniform 0; + } + coUpp + { + type inletOutlet; + phi phi.OH-; + inletValue uniform 0; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + front + { + type wedge; + } + back + { + type wedge; + } + axis + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/0.org/Phi b/0.org/Phi index 1bcef46..865d95b 100644 --- a/0.org/Phi +++ b/0.org/Phi @@ -10027,9 +10027,9 @@ boundaryField { nzLow { - // type fixedValue; + type fixedValue; value uniform 0; - type uniformFixedValue; + // type uniformFixedValue; uniformValue table ( (0.0 0.0) @@ -10043,9 +10043,9 @@ boundaryField } coLow { - // type fixedValue; + type fixedValue; value uniform 0; - type uniformFixedValue; + // type uniformFixedValue; uniformValue table ( (0.0 0.0) diff --git a/cantera-transport.cti b/cantera-transport.cti index 217e435..b01000e 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -17,7 +17,9 @@ ideal_gas(name='gas', 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-""", + 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)) @@ -875,7 +877,7 @@ species(name=u'CH3CHO', rot_relax=2.0), note=u'L8/88') -species(name=u'HCO()', +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, @@ -890,7 +892,7 @@ species(name=u'HCO()', well_depth=498.0), note=u'SAND86') -species(name=u'H3O()', +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, @@ -922,6 +924,144 @@ species(name=u'E-', 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], + [-3.01936623E+01, 2.54607495E-01, -6.43484728E-04, + 6.92943698E-07, -2.65871657E-10, -5.36791044E+04, + 1.47958586E+02]), + NASA([1000.00, 5000.00], + [ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06, + 2.91808902E-10, -2.10704956E-14, -5.81813435E+04, + -7.12854015E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1)) + +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='atom', + 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 #------------------------------------------------------------------------------- @@ -2033,10 +2173,200 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) 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('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0]) # Reaction 327 -reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0]) +reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) # Reaction 328 -reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) +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/gri/grimech30.cti b/constant/gri/grimech30.cti index 217e435..b01000e 100644 --- a/constant/gri/grimech30.cti +++ b/constant/gri/grimech30.cti @@ -17,7 +17,9 @@ ideal_gas(name='gas', 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-""", + 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)) @@ -875,7 +877,7 @@ species(name=u'CH3CHO', rot_relax=2.0), note=u'L8/88') -species(name=u'HCO()', +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, @@ -890,7 +892,7 @@ species(name=u'HCO()', well_depth=498.0), note=u'SAND86') -species(name=u'H3O()', +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, @@ -922,6 +924,144 @@ species(name=u'E-', 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], + [-3.01936623E+01, 2.54607495E-01, -6.43484728E-04, + 6.92943698E-07, -2.65871657E-10, -5.36791044E+04, + 1.47958586E+02]), + NASA([1000.00, 5000.00], + [ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06, + 2.91808902E-10, -2.10704956E-14, -5.81813435E+04, + -7.12854015E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1)) + +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='atom', + 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 #------------------------------------------------------------------------------- @@ -2033,10 +2173,200 @@ reaction('HO2 + C3H7 => OH + C2H5 + CH2O', [2.410000e+13, 0.0, 0.0]) 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('CH + O <=> HCO+ + E-', [2.510000e+11, 0.0, 1700.0]) # Reaction 327 -reaction('HCO() + H2O <=> CO + H3O()', [1.000000e+16, -0.0897, 0.0]) +reaction('HCO+ + E- <=> CO + H', [7.400000e+18, -0.68, 0.0]) # Reaction 328 -reaction('H3O() + E- <=> H2O + H', [1.440000e+17, 0.0, 0.0]) +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/gri/grimech30.dat b/constant/gri/grimech30.dat index 19cdfb5..76b066d 100644 --- a/constant/gri/grimech30.dat +++ b/constant/gri/grimech30.dat @@ -13,7 +13,9 @@ 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- +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 @@ -446,7 +448,71 @@ 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 +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/gri/thermo30.dat b/constant/gri/thermo30.dat index 9b637b8..a6bfb14 100644 --- a/constant/gri/thermo30.dat +++ b/constant/gri/thermo30.dat @@ -219,12 +219,48 @@ E- SAND86E 1 G 200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 4 -HCO() SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1 +HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1 2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2 9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3 2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4 -H3O() SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1 +H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1 3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2 7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3 2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4 +C2H3O+ C 2H 3O 1E -1G 200.000 6000.000 1000.00 1 + 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 + 0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 +-0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01 4 +CH5O+ C 1H 5O 1E -1G 0300.00 5000.00 1000.00 1 + 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 + 0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3 +-0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02 4 +O2- O 2E 1 G 298.15 6000.00 2008.71 1 + 0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15 2 +-0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05 3 + 0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01 4 +OH- L 3/93O 1H 1E 1 G 298.150 6000.00 1000. 1 + 2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15 2 +-1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06 3 + 2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00 4 +CO3- C 1O 3E 1 G 150.00 3500.00 339.08 1 + 0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2 +-0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3 +-0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4 +CHO2- H 1C 1O 2E 1G 298.150 5000.00 1000. 1 + 5.97791811E+00 3.24247847E-03-1.46666291E-06 2.91808902E-10-2.10704956E-14 2 +-5.81813435E+04-7.12854015E+00-3.01936623E+01 2.54607495E-01-6.43484728E-04 3 + 6.92943698E-07-2.65871657E-10-5.36791044E+04 1.47958586E+02 4 +O- RUS 89O 1E 1 G 298.150 6000.00 1000. 1 + 2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2 + 1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3 +-2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 4 +CH3CO C 2H 3O 1 G 200.000 6000.00 1000.00 1 + 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 +-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 +-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 4 +CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1 + 0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2 +-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3 +-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4 END diff --git a/constant/gri/transport.dat b/constant/gri/transport.dat index 71d009c..505d90c 100644 --- a/constant/gri/transport.dat +++ b/constant/gri/transport.dat @@ -108,6 +108,14 @@ 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 +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- 0 80.000 2.750 0.000 0.000 0.000 ! APPROX to O +C2H3O+ 2 224.700 4.162 0.000 0.000 1.000 ! APPROX to C2H2OH +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