216 lines
9.6 KiB
Text
216 lines
9.6 KiB
Text
# CH4_BFER mechanisme: CH4 + 1.5 O2 => CO +2H2O
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# CO + 0.5 O2 <=> CO2
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#
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# Transport data from file ../transport/gri30_tran.dat.
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units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
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ideal_gas(name = "C2H4_BFER_mix",
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elements = " O H C N ",
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species = """ C2H4 CO2 CO O2 H2O N2 """,
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reactions = "all",
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transport = "Mix",
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initial_state = state(temperature = 300.0,
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pressure = OneAtm) )
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ideal_gas(name = "C2H4_BFER_avbp",
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elements = " O H C N",
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species = """ C2H4 CO2 CO O2 H2O N2 """,
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reactions = "all",
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transport = "AVBP",
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initial_state = state(temperature = 300.0,
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pressure = OneAtm) )
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name='N2',
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atoms='N:2',
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thermo = (
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NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
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-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
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-1.020899900E+03, 3.950372000E+00] ),
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NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
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-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
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-9.227977000E+02, 5.980528000E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=3.621,
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well_depth=97.53,
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polar=1.76,
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rot_relax=4.0),
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note='Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78]')
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species(name='H',
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atoms='H:1',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
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-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
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2.547365990E+04, -4.466828530E-01] ),
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NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
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1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
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2.547365990E+04, -4.466829140E-01] )
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),
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transport=gas_transport(geom='atom',
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diam=2.05,
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well_depth=145.0),
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note='E0(H2):Herzberg,1970. Moore,1972. Gordon,1999. [g 6/97]')
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species(name='O2',
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atoms='O:2',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
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9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
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-1.063943560E+03, 3.657675730E+00] ),
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NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
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-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
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-1.088457720E+03, 5.453231290E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=3.458,
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well_depth=107.4,
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polar=1.6,
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rot_relax=3.8),
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note='Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89]')
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species(name='OH',
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atoms='H:1 O:1',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03,
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4.617938410E-06, -3.881133330E-09, 1.364114700E-12,
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3.615080560E+03, -1.039254580E-01] ),
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NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04,
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1.265052280E-07, -8.794615560E-11, 1.174123760E-14,
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3.858657000E+03, 4.476696100E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note='E0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37. [g 4/02]')
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species(name='O',
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atoms='O:1',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
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6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
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2.912225920E+04, 2.051933460E+00] ),
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NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
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4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
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2.921757910E+04, 4.784338640E+00] )
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),
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transport=gas_transport(geom='atom',
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diam=2.75,
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well_depth=80.0),
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note='E0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97]')
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species(name='H2',
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atoms='H:2',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
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-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
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-9.179351730E+02, 6.830102380E-01] ),
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NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
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4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
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-9.501589220E+02, -3.205023310E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=2.92,
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well_depth=38.0,
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polar=0.79,
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rot_relax=280.0),
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note='Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78]')
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species(name='H2O',
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atoms='H:2 O:1',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03,
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6.520402110E-06, -5.487970620E-09, 1.771978170E-12,
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-3.029372670E+04, -8.490322080E-01] ),
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NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03,
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-1.640725180E-07, -9.704198700E-11, 1.682009920E-14,
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-3.000429710E+04, 4.966770100E+00] )
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),
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transport=gas_transport(geom='nonlinear',
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diam=2.605,
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well_depth=572.4,
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dipole=1.844,
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rot_relax=4.0),
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note='Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89]')
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species(name='HO2',
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atoms='H:1 O:2',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03,
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2.115828910E-05, -2.427638940E-08, 9.292251240E-12,
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2.948080400E+02, 3.716662450E+00] ),
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NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03,
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-6.336581500E-07, 1.142463700E-10, -1.079085350E-14,
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1.118567130E+02, 3.785102150E+00] )
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),
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transport=gas_transport(geom='nonlinear',
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diam=3.458,
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well_depth=107.4,
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rot_relax=1.0),
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note='Hf:Hills,1984 & NASA data. Jacox,1998 p153. [g 4/02]')
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species(name='CO',
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atoms='C:1 O:1',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04,
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1.016814330E-06, 9.070058840E-10, -9.044244990E-13,
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-1.434408600E+04, 3.508409280E+00] ),
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NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03,
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-9.988257710E-07, 2.300530080E-10, -2.036477160E-14,
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-1.415187240E+04, 7.818687720E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=3.65,
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well_depth=98.1,
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polar=1.95,
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rot_relax=1.8),
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note='Gurvich,1979 pt1 p25 pt2 p29. [tpis79]')
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species(name='CO2',
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atoms='C:1 O:2',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03,
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-7.123562690E-06, 2.459190220E-09, -1.436995480E-13,
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-4.837196970E+04, 9.901052220E+00] ),
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NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03,
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-2.214814040E-06, 5.234901880E-10, -4.720841640E-14,
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-4.875916600E+04, 2.271638060E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=3.763,
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well_depth=244.0,
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polar=2.65,
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rot_relax=2.1),
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note='Gurvich,1991 pt1 p27 pt2 p24. [g 9/99]')
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species(name='C2H4',
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atoms='H:4 C:2',
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03,
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5.709902920E-05, -6.915887530E-08, 2.698843730E-11,
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5.089775930E+03, 4.097330960E+00] ),
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NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02,
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-6.710779150E-06, 1.472229230E-09, -1.257060610E-13,
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4.939886140E+03, 1.030536930E+01] )
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),
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transport=gas_transport(geom='nonlinear',
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diam=3.971,
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well_depth=280.8,
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rot_relax=1.5),
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note='TRC(4/88) w2600.Chao,1975. Knippers,1985. [g 1/00]')
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction
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reaction( " C2H4 + 2 O2 => 2 CO + 2 H2O ", [10.E+09, 0.0, 35500], order="C2H4:0.5 O2:0.65 ")
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# Reaction 2
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reaction( " CO + 0.5 O2 <=> CO2", [2.00E+08, 0.7, 12000])
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