2528df0f75
These changes make it unnecessary to copy header files around during the build process, which tends to confuse IDEs and debuggers. The headers which comprise Cantera's external C++ interface are now in the 'include' directory. All of the samples and demos are now in the 'samples' subdirectory.
2123 lines
71 KiB
Text
2123 lines
71 KiB
Text
#
|
|
# 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",
|
|
kinetics = "GRI30",
|
|
initial_state = state(temperature = 300.0,
|
|
pressure = OneAtm) )
|
|
|
|
ideal_gas(name = "gri30_mix",
|
|
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",
|
|
kinetics = "GRI30",
|
|
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",
|
|
kinetics = "GRI30",
|
|
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])
|