300 lines
10 KiB
Text
300 lines
10 KiB
Text
#
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# Generated from file air.inp
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# by ck2cti on Mon Aug 25 09:52:58 2003
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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 = "air",
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elements = " O H N Ar ",
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species = """ O O2 N NO NO2 N2O N2 NH H H2O NH2 AR """,
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reactions = "all",
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transport = "Mix",
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initial_state = state(temperature = 900.0,
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pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') )
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#-------------------------------------------------------------------------------
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# Species data
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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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transport = gas_transport(
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geom = "atom",
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diam = 2.75,
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well_depth = 80.00),
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note = "L 1/90"
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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 = "N",
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atoms = " N:1 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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5.610463700E+04, 4.193908700E+00] ),
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NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
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-1.190236900E-07, 3.022624500E-11, -2.036098200E-15,
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5.613377300E+04, 4.649609600E+00] )
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),
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transport = gas_transport(
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geom = "atom",
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diam = 3.30,
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well_depth = 71.40),
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note = "L 6/88"
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)
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species(name = "NO",
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atoms = " N:1 O:1 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
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1.104102200E-05, -9.336135400E-09, 2.803577000E-12,
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9.844623000E+03, 2.280846400E+00] ),
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NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
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-4.291704800E-07, 6.945766900E-11, -4.033609900E-15,
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9.920974600E+03, 6.369302700E+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 = "RUS 78"
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)
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species(name = "NO2",
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atoms = " N:1 O:2 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
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1.665781200E-05, -2.047542600E-08, 7.835056400E-12,
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2.896617900E+03, 6.311991700E+00] ),
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NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
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-8.280690600E-07, 1.574751000E-10, -1.051089500E-14,
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2.316498300E+03, -1.174169500E-01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 3.50,
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well_depth = 200.00,
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rot_relax = 1.00),
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note = "L 7/88"
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)
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species(name = "N2O",
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atoms = " N:2 O:1 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
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-1.367131900E-05, 9.681980600E-09, -2.930718200E-12,
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8.741774400E+03, 1.075799200E+01] ),
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NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
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-9.585087400E-07, 1.600071200E-10, -9.775230300E-15,
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8.073404800E+03, -2.201720700E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 3.83,
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well_depth = 232.40,
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rot_relax = 1.00),
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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 = "NH",
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atoms = " N:1 H:1 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04,
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-1.489048400E-06, 2.481644200E-09, -1.035696700E-12,
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4.188062900E+04, 1.848327800E+00] ),
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NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03,
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-4.247804700E-07, 7.834850100E-11, -5.504447000E-15,
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4.212084800E+04, 5.740779900E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 2.65,
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well_depth = 80.00,
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rot_relax = 4.00),
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note = "And94: Obtained from grimech"
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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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transport = gas_transport(
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geom = "atom",
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diam = 2.05,
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well_depth = 145.00),
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note = "L 7/88"
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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 = "NH2",
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atoms = " N:1 H:2 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03,
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7.106834800E-06, -5.611519700E-09, 1.644071700E-12,
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2.188591000E+04, -1.418424800E-01] ),
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NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03,
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-9.339080400E-07, 1.370295300E-10, -7.920614400E-15,
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2.217195700E+04, 6.520416300E+00] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 2.65,
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well_depth = 80.00,
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polar = 2.26,
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rot_relax = 4.00),
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note = "And89"
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)
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species(name = "AR",
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atoms = " Ar:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-7.453750000E+02, 4.366000000E+00] ),
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NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-7.453750000E+02, 4.366000000E+00] )
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),
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transport = gas_transport(
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geom = "atom",
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diam = 3.33,
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well_depth = 136.50),
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note = "120186"
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)
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#-------------------------------------------------------------------------------
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# Reeaction 77
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# 10.5, 9 (a)
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# Miller & Melius, 24th Symp. on Comb., 1992.
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reaction( "NH + NO <=> N2O + H", [2.94000E+14, -0.4, 0],
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options = ["duplicate"])
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# Reaction 78
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reaction( "NH + NO <=> N2O + H", [-2.16000E+13, -0.23, 0],
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options = ["negative_A", "duplicate"])
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# Second Reaction:
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# Reaction 90
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# 10.6, 9 (b)
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# Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994.
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reaction( "NH2 + NO <=> N2 + H2O", [1.30000E+16, -1.25, 0],
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options = ["duplicate"])
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# Reaction 91
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reaction( "NH2 + NO <=> N2 + H2O", [-2.80000E+13, -0.55, 0],
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options = ["negative_A", "duplicate"])
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#-------------------------------------------------------------------------------
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# Reaction 1
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three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
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efficiencies = " AR:0.83 ")
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# Reaction 2
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reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355])
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# Reaction 3
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reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500])
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# Reaction 4
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reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810])
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# Reaction 5
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reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150])
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# Reaction 6
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falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)",
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kf = [7.91000E+10, 0, 56020],
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kf0 = [6.37000E+14, 0, 56640],
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efficiencies = " AR:0.625 ")
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# Reaction 7
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three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0],
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efficiencies = " AR:0.7 ")
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# Reaction 8
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reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240])
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