propane-air mechanisms from CERFACS Cantera page
This commit is contained in:
Yeongdo Park
parent
a5ee013da0
commit
b68842aa8d
3 changed files with 1122 additions and 0 deletions
118
propane-air-ctis/1S_C3H8_CM1.cti
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118
propane-air-ctis/1S_C3H8_CM1.cti
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# CH4_BFER mechanisme: C3H8+5O2 => 3CO2+4H2O
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#
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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 = "C3H8_CM1_mix",
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elements = " O H C N ",
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species = """ C3H8 O2 CO2 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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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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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(
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geom = "linear",
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diam = 3.46,
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well_depth = 107.40,
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polar = 1.60,
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rot_relax = 3.80),
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note = "TPIS89"
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)
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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(
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geom = "nonlinear",
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diam = 2.60,
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well_depth = 572.40,
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dipole = 1.84,
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rot_relax = 4.00),
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note = "L 8/89"
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)
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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(
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geom = "linear",
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diam = 3.76,
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well_depth = 244.00,
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polar = 2.65,
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rot_relax = 2.10),
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note = "L 7/88"
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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(
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geom = "linear",
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diam = 3.62,
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well_depth = 97.53,
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polar = 1.76,
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rot_relax = 4.00),
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note = "121286"
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)
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species(name = "C3H8",
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atoms = " C:3 H:8 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02,
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6.105972700E-06, -2.197749900E-08, 9.514925300E-12,
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-1.395852000E+04, 1.920169100E+01] ),
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NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02,
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-6.271849100E-06, 9.147564900E-10, -4.783806900E-14,
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-1.646751600E+04, -1.789234900E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.98,
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well_depth = 266.80,
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rot_relax = 1.00),
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note = "L 4/85"
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)
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction
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reaction( " C3H8 + 5 O2 => 3 CO2 + 4 H2O ", [3.291653E+10, 0.0, 31125.8], order="C3H8:0.856 O2:0.503 ")
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142
propane-air-ctis/2STEP_mech.cti
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142
propane-air-ctis/2STEP_mech.cti
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@ -0,0 +1,142 @@
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#
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# Generated from file 2STEP_mech
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# by ck2cti on Wed Jul 29 11:47:22 2009
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#
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# Transport data from file 2STEP_tran.
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units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
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ideal_gas(name = "gas",
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elements = " C H O N ",
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species = """ CO C3H8 CO2 H2O N2 O2 """,
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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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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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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(
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geom = "linear",
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diam = 3.65,
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well_depth = 98.10,
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polar = 1.95,
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rot_relax = 1.80)
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)
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species(name = "C3H8",
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atoms = " C:3 H:8 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02,
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6.105972700E-06, -2.197749900E-08, 9.514925300E-12,
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-1.395852000E+04, 1.920169100E+01] ),
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NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02,
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-6.271849100E-06, 9.147564900E-10, -4.783806900E-14,
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-1.646751600E+04, -1.789234900E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.98,
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well_depth = 266.80,
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rot_relax = 1.00)
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)
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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(
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geom = "linear",
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diam = 3.76,
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well_depth = 244.00,
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polar = 2.65,
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rot_relax = 2.10)
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)
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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(
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geom = "nonlinear",
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diam = 2.60,
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well_depth = 572.40,
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dipole = 1.84,
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rot_relax = 4.00)
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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], [ 3.298680000E+00, 1.408240000E-03,
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-3.963220000E-06, 5.641510000E-09, -2.444850000E-12,
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-1.020900000E+03, 3.950000000E+00] ),
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NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487980000E-03,
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-5.684800000E-07, 1.009700000E-10, -6.750000000E-15,
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-9.228000000E+02, 5.981000000E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 3.62,
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well_depth = 97.53,
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polar = 1.76,
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rot_relax = 4.00)
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)
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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(
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geom = "linear",
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diam = 3.46,
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well_depth = 107.40,
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polar = 1.60,
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rot_relax = 3.80)
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)
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction 1
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reaction( "C3H8 + 3.5 O2 => 3 CO + 4 H2O", [5.82320E+12, 0, 34000],
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order = " C3H8:0.8 O2:0.86 ")
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# Reaction 2
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reaction( "CO + 0.5 O2 <=> CO2", [2.00000E+09, 0, 12000])
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862
propane-air-ctis/Peters_C3H8.cti
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862
propane-air-ctis/Peters_C3H8.cti
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@ -0,0 +1,862 @@
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units(length='cm', time='s', quantity='mol', act_energy='J/mol')
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ideal_gas(name='gas',
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elements="O H C N",
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species="""C3H8 C3H3 O H OH
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CO H2 O2 H2O HO2
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H2O2 CH CH2 CH3 CH4
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C2H C2H2 C2H3 C2H4 C2H5
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C2H6 C3H6 I*C3H7 N*C3H7 CO2
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HCO CH2O C2HO C3H4 C3H5
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N2""",
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reactions='all',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name='C3H8',
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atoms='H:8 C:3',
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thermo=(NASA([300.00, 1000.00],
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[ 8.96920800E-01, 2.66898610E-02, 5.43142510E-06,
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-2.12600070E-08, 9.24333010E-12, -1.39549180E+04,
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1.93553310E+01]),
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NASA([1000.00, 5000.00],
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[ 7.52521710E+00, 1.88903400E-02, -6.28392440E-06,
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9.17937280E-10, -4.81240990E-14, -1.64645470E+04,
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-1.78439030E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=4.992,
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well_depth=268.5,
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rot_relax=1.0),
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note='L4/80')
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species(name='C3H3',
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atoms='H:3 C:3',
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thermo=(NASA([300.00, 1000.00],
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[ 3.09084080E+00, 1.35495820E-02, 2.72535330E-06,
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-1.43631850E-08, 7.19814100E-12, 3.73565440E+04,
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8.49168900E+00]),
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NASA([1000.00, 5000.00],
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[ 5.74697260E+00, 9.61553130E-03, -3.80514910E-06,
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6.89939070E-10, -4.65615970E-14, 3.65299310E+04,
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-5.86345020E+00])),
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transport=gas_transport(geom='linear',
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diam=4.76,
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well_depth=252.0,
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rot_relax=1.0))
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species(name='O',
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atoms='O:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.94642870E+00, -1.63816650E-03, 2.42103160E-06,
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-1.60284320E-09, 3.89069640E-13, 2.91476440E+04,
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2.96399490E+00]),
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NASA([1000.00, 5000.00],
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[ 2.54205960E+00, -2.75506190E-05, -3.10280330E-09,
|
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4.55106740E-12, -4.36805150E-16, 2.92308030E+04,
|
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4.92030800E+00])),
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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='J6/62')
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species(name='H',
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atoms='H:1',
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thermo=(NASA([300.00, 1000.00],
|
||||
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
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0.00000000E+00, 0.00000000E+00, 2.54716270E+04,
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-4.60117620E-01]),
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NASA([1000.00, 5000.00],
|
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
|
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0.00000000E+00, 0.00000000E+00, 2.54716270E+04,
|
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-4.60117630E-01])),
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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='J9/65')
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species(name='OH',
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atoms='H:1 O:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.83655180E+00, -1.07020140E-03, 9.48497570E-07,
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2.08435750E-10, -2.33842650E-13, 3.67158070E+03,
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4.98054560E-01]),
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NASA([1000.00, 5000.00],
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[ 2.91312300E+00, 9.54182480E-04, -1.90843250E-07,
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1.27307950E-11, 2.48039410E-16, 3.96470600E+03,
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5.42887350E+00])),
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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='J12/70')
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species(name='CO',
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atoms='C:1 O:1',
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thermo=(NASA([300.00, 1000.00],
|
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[ 3.71009280E+00, -1.61909640E-03, 3.69235940E-06,
|
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-2.03196740E-09, 2.39533440E-13, -1.43563100E+04,
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2.95553510E+00]),
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NASA([1000.00, 5000.00],
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[ 2.98406960E+00, 1.48913900E-03, -5.78996840E-07,
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1.03645770E-10, -6.93535500E-15, -1.42452280E+04,
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6.34791560E+00])),
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transport=gas_transport(geom='linear',
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diam=3.631,
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well_depth=104.2,
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polar=1.95,
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rot_relax=1.8),
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note='J9/65')
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species(name='H2',
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atoms='H:2',
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thermo=(NASA([300.00, 1000.00],
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
4.30527780E+00]),
|
||||
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|
||||
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|
||||
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|
||||
3.61509600E+00])),
|
||||
transport=gas_transport(geom='linear',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
6.63056710E+00])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
3.33242700E+00])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
|
||||
species(name='H2O2',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
5.01136960E-01])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='L2/69')
|
||||
|
||||
species(name='CH',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8.78893520E+00])),
|
||||
transport=gas_transport(geom='linear',
|
||||
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|
||||
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|
||||
note='J12/67')
|
||||
|
||||
species(name='CH2',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
6.65347990E+00])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='J12/72')
|
||||
|
||||
species(name='CH3',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
diam=3.8,
|
||||
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|
||||
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|
||||
note='J6/69')
|
||||
|
||||
species(name='CH4',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
species(name='C2H',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
8.71704100E+00]),
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='linear',
|
||||
diam=4.1,
|
||||
well_depth=209.0,
|
||||
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|
||||
|
||||
species(name='C2H2',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='linear',
|
||||
diam=4.08,
|
||||
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|
||||
rot_relax=2.5),
|
||||
note='J3/61')
|
||||
|
||||
species(name='C2H3',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
diam=4.1,
|
||||
well_depth=209.0,
|
||||
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|
||||
|
||||
species(name='C2H4',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='J9/65')
|
||||
|
||||
species(name='C2H5',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
4.10151290E+00])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
|
||||
species(name='C2H6',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1.07763160E+01])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='L5/72')
|
||||
|
||||
species(name='C3H6',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='T12/81')
|
||||
|
||||
species(name='I*C3H7',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='T8/81')
|
||||
|
||||
species(name='N*C3H7',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='T8/81')
|
||||
|
||||
species(name='CO2',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
transport=gas_transport(geom='linear',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
note='J9/65')
|
||||
|
||||
species(name='HCO',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
6.04533400E+00])),
|
||||
transport=gas_transport(geom='linear',
|
||||
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|
||||
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|
||||
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|
||||
note='J12/70')
|
||||
|
||||
species(name='CH2O',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7.85311690E+00])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
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|
||||
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|
||||
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|
||||
note='J3/61')
|
||||
|
||||
species(name='C2HO',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
species(name='C3H4',
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7.28525930E+00]),
|
||||
NASA([1000.00, 5000.00],
|
||||
[ 5.04061860E+00, 1.25320880E-02, -4.51793050E-06,
|
||||
7.29732380E-10, -4.36503570E-14, 2.08668410E+04,
|
||||
-2.81389330E+00])),
|
||||
transport=gas_transport(geom='linear',
|
||||
diam=4.76,
|
||||
well_depth=252.0,
|
||||
rot_relax=1.0))
|
||||
|
||||
species(name='C3H5',
|
||||
atoms='H:5 C:3',
|
||||
thermo=(NASA([300.00, 1000.00],
|
||||
[-5.41004000E-01, 2.72841010E-02, -9.63653290E-07,
|
||||
-1.91294620E-08, 9.83941750E-12, 1.51303950E+04,
|
||||
2.60673370E+01]),
|
||||
NASA([1000.00, 5000.00],
|
||||
[ 7.90919780E+00, 1.21152550E-02, -4.11758630E-06,
|
||||
6.15667960E-10, -3.32357330E-14, 1.23541560E+04,
|
||||
-1.96723330E+01])),
|
||||
transport=gas_transport(geom='nonlinear',
|
||||
diam=4.982,
|
||||
well_depth=266.8,
|
||||
rot_relax=1.0),
|
||||
note='U12/77')
|
||||
|
||||
species(name='N2',
|
||||
atoms='N:2',
|
||||
thermo=(NASA([300.00, 1000.00],
|
||||
[ 3.67482610E+00, -1.20815000E-03, 2.32401020E-06,
|
||||
-6.32175590E-10, -2.25772530E-13, -1.06115880E+03,
|
||||
2.35804240E+00]),
|
||||
NASA([1000.00, 5000.00],
|
||||
[ 2.89631940E+00, 1.51548660E-03, -5.72352770E-07,
|
||||
9.98073930E-11, -6.52235550E-15, -9.05861840E+02,
|
||||
6.16151480E+00])),
|
||||
transport=gas_transport(geom='linear',
|
||||
diam=3.632,
|
||||
well_depth=104.23,
|
||||
polar=1.76,
|
||||
rot_relax=4.0),
|
||||
note='J9/65')
|
||||
|
||||
#-------------------------------------------------------------------------------
|
||||
# Reaction data
|
||||
#-------------------------------------------------------------------------------
|
||||
|
||||
# Reaction 1
|
||||
reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0])
|
||||
|
||||
# Reaction 2
|
||||
reaction('OH + O => O2 + H', [1.568000e+13, 0.0, 3520.0])
|
||||
|
||||
# Reaction 3
|
||||
reaction('H2 + O => OH + H', [5.060000e+04, 2.67, 26300.0])
|
||||
|
||||
# Reaction 4
|
||||
reaction('OH + H => H2 + O', [2.222000e+04, 2.67, 18290.0])
|
||||
|
||||
# Reaction 5
|
||||
reaction('H2 + OH => H2O + H', [1.000000e+08, 1.6, 13800.0])
|
||||
|
||||
# Reaction 6
|
||||
reaction('H2O + H => H2 + OH', [4.312000e+08, 1.6, 76460.0])
|
||||
|
||||
# Reaction 7
|
||||
reaction('OH + OH => H2O + O', [1.500000e+09, 1.14, 420.0])
|
||||
|
||||
# Reaction 8
|
||||
reaction('H2O + O => OH + OH', [1.473000e+10, 1.14, 71090.0])
|
||||
|
||||
# Reaction 9
|
||||
three_body_reaction('O2 + H + M => HO2 + M', [2.300000e+18, -0.8, 0.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 10
|
||||
three_body_reaction('HO2 + M => O2 + H + M', [3.190000e+18, -0.8, 195390.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 11
|
||||
reaction('HO2 + H => OH + OH', [1.500000e+14, 0.0, 4200.0])
|
||||
|
||||
# Reaction 12
|
||||
reaction('HO2 + H => H2 + O2', [2.500000e+13, 0.0, 2900.0])
|
||||
|
||||
# Reaction 13
|
||||
reaction('HO2 + OH => H2O + O2', [6.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 14
|
||||
reaction('HO2 + H => H2O + O', [3.000000e+13, 0.0, 7200.0])
|
||||
|
||||
# Reaction 15
|
||||
reaction('HO2 + O => OH + O2', [1.800000e+13, 0.0, -1700.0])
|
||||
|
||||
# Reaction 16
|
||||
reaction('HO2 + HO2 => H2O2 + O2', [2.500000e+11, 0.0, -5200.0])
|
||||
|
||||
# Reaction 17
|
||||
three_body_reaction('OH + OH + M => H2O2 + M', [3.250000e+22, -2.0, 0.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 18
|
||||
three_body_reaction('H2O2 + M => OH + OH + M', [1.692000e+24, -2.0, 202290.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 19
|
||||
reaction('H2O2 + H => H2O + OH', [1.000000e+13, 0.0, 15000.0])
|
||||
|
||||
# Reaction 20
|
||||
reaction('H2O2 + OH => H2O + HO2', [5.400000e+12, 0.0, 4200.0])
|
||||
|
||||
# Reaction 21
|
||||
reaction('H2O + HO2 => H2O2 + OH', [1.802000e+13, 0.0, 134750.0])
|
||||
|
||||
# Reaction 22
|
||||
three_body_reaction('H + H + M => H2 + M', [1.800000e+18, -1.0, 0.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 23
|
||||
three_body_reaction('OH + H + M => H2O + M', [2.200000e+22, -2.0, 0.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 24
|
||||
three_body_reaction('O + O + M => O2 + M', [2.900000e+17, -1.0, 0.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 25
|
||||
reaction('CO + OH => CO2 + H', [4.400000e+06, 1.5, -3100.0])
|
||||
|
||||
# Reaction 26
|
||||
reaction('CO2 + H => CO + OH', [4.956000e+08, 1.5, 89760.0])
|
||||
|
||||
# Reaction 27
|
||||
reaction('CH + O2 => HCO + O', [3.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 28
|
||||
reaction('CO2 + CH => HCO + CO', [3.400000e+12, 0.0, 2900.0])
|
||||
|
||||
# Reaction 29
|
||||
reaction('HCO + H => CO + H2', [2.000000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 30
|
||||
reaction('HCO + OH => CO + H2O', [1.000000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 31
|
||||
reaction('HCO + O2 => CO + HO2', [3.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 32
|
||||
three_body_reaction('HCO + M => CO + H + M', [7.100000e+14, 0.0, 70300.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 33
|
||||
three_body_reaction('CO + H + M => HCO + M', [1.136000e+15, 0.0, 9970.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 34
|
||||
reaction('CH2 + H => CH + H2', [8.400000e+09, 1.5, 1400.0])
|
||||
|
||||
# Reaction 35
|
||||
reaction('CH + H2 => CH2 + H', [5.830000e+09, 1.5, 13080.0])
|
||||
|
||||
# Reaction 36
|
||||
reaction('CH2 + O => CO + H + H', [8.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 37
|
||||
reaction('CH2 + O2 => CO + OH + H', [6.500000e+12, 0.0, 6300.0])
|
||||
|
||||
# Reaction 38
|
||||
reaction('CH2 + O2 => CO2 + H + H', [6.500000e+12, 0.0, 6300.0])
|
||||
|
||||
# Reaction 39
|
||||
reaction('CH2O + H => HCO + H2', [2.500000e+13, 0.0, 16700.0])
|
||||
|
||||
# Reaction 40
|
||||
reaction('CH2O + O => HCO + OH', [3.500000e+13, 0.0, 14600.0])
|
||||
|
||||
# Reaction 41
|
||||
reaction('CH2O + OH => HCO + H2O', [3.000000e+13, 0.0, 5000.0])
|
||||
|
||||
# Reaction 42
|
||||
three_body_reaction('CH2O + M => HCO + H + M', [1.400000e+17, 0.0, 320000.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 43
|
||||
reaction('CH3 + H => CH2 + H2', [1.800000e+14, 0.0, 63000.0])
|
||||
|
||||
# Reaction 44
|
||||
reaction('CH2 + H2 => CH3 + H', [3.680000e+13, 0.0, 44300.0])
|
||||
|
||||
# Reaction 45
|
||||
falloff_reaction('CH3 + H (+ M) => CH4 (+ M)',
|
||||
kf=[2.108000e+14, 0.0, 0.0],
|
||||
kf0=[6.257000e+23, -1.8, 0.0],
|
||||
falloff=Troe(A=0.577, T3=1e-50, T1=2370.0))
|
||||
|
||||
# Reaction 46
|
||||
reaction('CH3 + O => CH2O + H', [7.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 47
|
||||
falloff_reaction('CH3 + CH3 (+ M) => C2H6 (+ M)',
|
||||
kf=[3.613000e+13, 0.0, 0.0],
|
||||
kf0=[1.270000e+41, -7.0, 11560.0],
|
||||
falloff=Troe(A=0.62, T3=73.0, T1=1180.0))
|
||||
|
||||
# Reaction 48
|
||||
reaction('CH3 + O2 => CH2O + OH', [3.400000e+11, 0.0, 37400.0])
|
||||
|
||||
# Reaction 49
|
||||
reaction('CH4 + H => CH3 + H2', [2.200000e+04, 3.0, 36600.0])
|
||||
|
||||
# Reaction 50
|
||||
reaction('CH3 + H2 => CH4 + H', [8.391000e+02, 3.0, 34560.0])
|
||||
|
||||
# Reaction 51
|
||||
reaction('CH4 + O => CH3 + OH', [1.200000e+07, 2.1, 31900.0])
|
||||
|
||||
# Reaction 52
|
||||
reaction('CH4 + OH => CH3 + H2O', [1.600000e+06, 2.1, 10300.0])
|
||||
|
||||
# Reaction 53
|
||||
reaction('CH3 + H2O => CH4 + OH', [2.631000e+05, 2.1, 70920.0])
|
||||
|
||||
# Reaction 54
|
||||
reaction('C2H + H2 => C2H2 + H', [1.100000e+13, 0.0, 12000.0])
|
||||
|
||||
# Reaction 55
|
||||
reaction('C2H2 + H => C2H + H2', [5.270000e+13, 0.0, 119950.0])
|
||||
|
||||
# Reaction 56
|
||||
reaction('C2H + O2 => C2HO + O', [5.000000e+13, 0.0, 6300.0])
|
||||
|
||||
# Reaction 57
|
||||
reaction('C2HO + H => CH2 + CO', [3.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 58
|
||||
reaction('CH2 + CO => C2HO + H', [2.361000e+12, 0.0, -29390.0])
|
||||
|
||||
# Reaction 59
|
||||
reaction('C2HO + O => CO + CO + H', [1.000000e+14, 0.0, 0.0])
|
||||
|
||||
# Reaction 60
|
||||
reaction('C2H2 + O => CH2 + CO', [4.100000e+08, 1.5, 7100.0])
|
||||
|
||||
# Reaction 61
|
||||
reaction('C2H2 + O => C2HO + H', [4.300000e+14, 0.0, 50700.0])
|
||||
|
||||
# Reaction 62
|
||||
reaction('C2H2 + OH => C2H + H2O', [1.000000e+13, 0.0, 29300.0])
|
||||
|
||||
# Reaction 63
|
||||
reaction('C2H + H2O => C2H2 + OH', [9.000000e+12, 0.0, -15980.0])
|
||||
|
||||
# Reaction 64
|
||||
reaction('C2H2 + CH => C3H3', [2.100000e+14, 0.0, -0.5])
|
||||
|
||||
# Reaction 65
|
||||
reaction('C2H3 + H => C2H2 + H2', [3.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 66
|
||||
reaction('C2H3 + O2 => C2H2 + HO2', [5.400000e+11, 0.0, 0.0])
|
||||
|
||||
# Reaction 67
|
||||
falloff_reaction('C2H3 (+ M) => C2H2 + H (+ M)',
|
||||
kf=[2.000000e+14, 0.0, 166290.0],
|
||||
kf0=[1.187000e+42, -7.5, 190400.0],
|
||||
falloff=Troe(A=0.65, T3=1e+50, T1=1e-50))
|
||||
|
||||
# Reaction 68
|
||||
falloff_reaction('C2H2 + H (+ M) => C2H3 (+ M)',
|
||||
kf=[1.053000e+14, 0.0, 3390.0],
|
||||
kf0=[6.249555e+41, -7.5, 27500.0],
|
||||
falloff=Troe(A=0.65, T3=1e+50, T1=1e-50))
|
||||
|
||||
# Reaction 69
|
||||
reaction('C2H4 + H => C2H3 + H2', [1.500000e+14, 0.0, 42700.0])
|
||||
|
||||
# Reaction 70
|
||||
reaction('C2H3 + H2 => C2H4 + H', [9.600000e+12, 0.0, 32640.0])
|
||||
|
||||
# Reaction 71
|
||||
reaction('C2H4 + O => CH3 + CO + H', [1.600000e+09, 1.2, 3100.0])
|
||||
|
||||
# Reaction 72
|
||||
reaction('C2H4 + OH => C2H3 + H2O', [3.000000e+13, 0.0, 12600.0])
|
||||
|
||||
# Reaction 73
|
||||
reaction('C2H3 + H2O => C2H4 + OH', [8.283000e+12, 0.0, 65200.0])
|
||||
|
||||
# Reaction 74
|
||||
three_body_reaction('C2H4 + M => C2H2 + H2 + M', [2.500000e+17, 0.0, 319800.0],
|
||||
efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4')
|
||||
|
||||
# Reaction 75
|
||||
reaction('C2H5 + H => CH3 + CH3', [3.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 76
|
||||
reaction('CH3 + CH3 => C2H5 + H', [3.547000e+12, 0.0, 49680.0])
|
||||
|
||||
# Reaction 77
|
||||
reaction('C2H5 + O2 => C2H4 + HO2', [2.000000e+12, 0.0, 20900.0])
|
||||
|
||||
# Reaction 78
|
||||
falloff_reaction('C2H5 (+ M) => C2H4 + H (+ M)',
|
||||
kf=[1.300000e+13, 0.0, 167000.0],
|
||||
kf0=[1.000000e+16, 0.0, 126000.0],
|
||||
falloff=Troe(A=0.5, T3=422.8, T1=422.8))
|
||||
|
||||
# Reaction 79
|
||||
falloff_reaction('C2H4 + H (+ M) => C2H5 (+ M)',
|
||||
kf=[2.073000e+13, 0.0, 13610.0],
|
||||
kf0=[1.594615e+15, 0.0, -27390.0],
|
||||
falloff=Troe(A=0.5, T3=422.8, T1=422.8))
|
||||
|
||||
# Reaction 80
|
||||
reaction('C2H6 + H => C2H5 + H2', [5.400000e+02, 3.5, 21800.0])
|
||||
|
||||
# Reaction 81
|
||||
reaction('C2H6 + O => C2H5 + OH', [3.000000e+07, 2.0, 21400.0])
|
||||
|
||||
# Reaction 82
|
||||
reaction('C2H6 + OH => C2H5 + H2O', [6.300000e+06, 2.0, 2700.0])
|
||||
|
||||
# Reaction 83
|
||||
reaction('C3H3 + O2 => C2HO + CH2O', [6.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 84
|
||||
reaction('C3H3 + O => C2H3 + CO', [3.800000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 85
|
||||
reaction('C3H4 => C3H3 + H', [5.000000e+14, 0.0, 370000.0])
|
||||
|
||||
# Reaction 86
|
||||
reaction('C3H3 + H => C3H4', [1.700000e+13, 0.0, 19880.0])
|
||||
|
||||
# Reaction 87
|
||||
reaction('C3H4 + O => C2H2 + CH2O', [1.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 88
|
||||
reaction('C3H4 + O => C2H3 + HCO', [1.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 89
|
||||
reaction('C3H4 + OH => C2H3 + CH2O', [1.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 90
|
||||
reaction('C3H4 + OH => C2H4 + HCO', [1.000000e+12, 0.0, 0.0])
|
||||
|
||||
# Reaction 91
|
||||
reaction('C3H5 => C3H4 + H', [3.980000e+13, 0.0, 293100.0])
|
||||
|
||||
# Reaction 92
|
||||
reaction('C3H4 + H => C3H5', [1.267000e+13, 0.0, 32480.0])
|
||||
|
||||
# Reaction 93
|
||||
reaction('C3H5 + H => C3H4 + H2', [1.000000e+13, 0.0, 0.0])
|
||||
|
||||
# Reaction 94
|
||||
reaction('C3H6 => C2H3 + CH3', [3.150000e+15, 0.0, 359300.0])
|
||||
|
||||
# Reaction 95
|
||||
reaction('C2H3 + CH3 => C3H6', [2.511000e+12, 0.0, -34690.0])
|
||||
|
||||
# Reaction 96
|
||||
reaction('C3H6 + H => C3H5 + H2', [5.000000e+12, 0.0, 6300.0])
|
||||
|
||||
# Reaction 97
|
||||
reaction('N*C3H7 => C2H4 + CH3', [9.600000e+13, 0.0, 129800.0])
|
||||
|
||||
# Reaction 98
|
||||
reaction('N*C3H7 => C3H6 + H', [1.250000e+14, 0.0, 154900.0])
|
||||
|
||||
# Reaction 99
|
||||
reaction('C3H6 + H => N*C3H7', [4.609000e+14, 0.0, 21490.0])
|
||||
|
||||
# Reaction 100
|
||||
reaction('I*C3H7 => C2H4 + CH3', [6.300000e+13, 0.0, 154500.0])
|
||||
|
||||
# Reaction 101
|
||||
reaction('I*C3H7 + O2 => C3H6 + HO2', [1.000000e+12, 0.0, 20900.0])
|
||||
|
||||
# Reaction 102
|
||||
reaction('C3H8 + H => N*C3H7 + H2', [1.300000e+14, 0.0, 40600.0])
|
||||
|
||||
# Reaction 103
|
||||
reaction('C3H8 + H => I*C3H7 + H2', [1.000000e+14, 0.0, 34900.0])
|
||||
|
||||
# Reaction 104
|
||||
reaction('C3H8 + O => N*C3H7 + OH', [3.000000e+13, 0.0, 24100.0])
|
||||
|
||||
# Reaction 105
|
||||
reaction('C3H8 + O => I*C3H7 + OH', [2.600000e+13, 0.0, 18700.0])
|
||||
|
||||
# Reaction 106
|
||||
reaction('C3H8 + OH => N*C3H7 + H2O', [3.700000e+12, 0.0, 6900.0])
|
||||
|
||||
# Reaction 107
|
||||
reaction('C3H8 + OH => I*C3H7 + H2O', [2.800000e+12, 0.0, 3600.0])
|
||||
Loading…
Add table
Reference in a new issue