99 lines
3.9 KiB
Text
99 lines
3.9 KiB
Text
# Input file to test use of non-integral stoichiometric coefficients.
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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 = " O H ",
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species = """ H2 H O O2 OH H2O """,
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reactions = "all",
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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 = "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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)
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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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)
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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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)
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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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)
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species(name = "OH",
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atoms = " O:1 H: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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)
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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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)
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# An irreversible reaction with fractional product coefficients.
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reaction( "H2O => 1.4 H + 0.6 OH + 0.2 O2", [1.0e13, 0.0, 0.0])
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# A reversible reaction with fractional product coefficients. This is
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# not allowed, and uncommenting this reaction will result in an error.
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#reaction( "H2O <=> 1.3 H + 0.7 OH + 0.15 O2", [1.0e13, 0.0, 0.0])
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# A reaction with fractional reactant stoichiometric
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# coefficients.
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reaction( "0.7 H2 + 0.6 OH + 0.2 O2 => H2O", [1.0e13, 0.0, 0.0],
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order = "H2:0.8 OH:2 O2:1")
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