142 lines
5.2 KiB
Text
142 lines
5.2 KiB
Text
#
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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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