8bcb62f727
The old (C++) ck2cti program unnecessarily rounded some species transport coefficients. This updates the coefficients in the input files derived from GRI 3.0, and updates the test comparisons for affected tests.
231 lines
9.5 KiB
Text
231 lines
9.5 KiB
Text
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 C N Ar E',
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species=['H2 O2 H2O CH4 CO CO2 N2',
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'''gri30: H O OH HO2 H2O2 C CH
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CH2 CH2(S) CH3 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO AR C3H7
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C3H8 CH2CHO CH3CHO''',
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'HCO+ H3O+ E'],
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reactions=['gri30: all', 'all'],
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transport='Ion',
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options=['skip_undeclared_species', 'skip_undeclared_third_bodies'],
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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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# The values of polarizability of H2, O2, H2O, CH4, CO, CO2, and N2 are from
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# the supplementary material of Han, Jie, et al. "Numerical modelling of ion
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# transport in flames." Combustion Theory and Modelling 19.6 (2015): 744-772.
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# DOI: 10.1080/13647830.2015.1090018
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species(name = "H2",
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atoms = " H:2 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
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-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
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-9.179351730E+02, 6.830102380E-01] ),
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NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
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4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
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-9.501589220E+02, -3.205023310E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 2.92,
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well_depth = 38.00,
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polar = 0.455,
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rot_relax = 280.00),
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note = '''The value of polarizability is from the supplementary
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material of Han, Jie, et al. "Numerical modelling of ion
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transport in flames." Combustion Theory and Modelling
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19.6 (2015): 744-772. DOI: 10.1080/13647830.2015.1090018'''
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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 = 3.458,
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well_depth = 107.40,
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polar = 1.131,
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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 = 2.605,
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well_depth = 572.40,
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dipole = 1.844,
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polar = 1.053,
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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 = "CH4",
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atoms = " C:1 H:4 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02,
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4.918005990E-05, -4.847430260E-08, 1.666939560E-11,
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-1.024664760E+04, -4.641303760E+00] ),
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NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02,
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-5.732858090E-06, 1.222925350E-09, -1.018152300E-13,
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-9.468344590E+03, 1.843731800E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 3.746,
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well_depth = 141.40,
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polar = 2.60,
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rot_relax = 13.00),
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note = "L 8/88"
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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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note = "TPIS79"
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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 = 3.763,
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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 = 3.621,
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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 = 'HCO+',
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atoms = ' H:1 C:1 O:1 E:-1 ',
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thermo = (
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NASA( [ 300.00, 1000.00], [ 2.473973600E+00, 8.671559000E-03,
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-1.003150000E-05, 6.717052700E-09, -1.787267400E-12,
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9.914660800E+04, 8.175711870E+00] ),
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NASA( [ 1000.00, 5000.00], [ 3.741188000E+00, 3.344151700E-03,
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-1.239712100E-06, 2.118938800E-10, -1.370415000E-14,
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9.888407800E+04, 2.078613570E+00] )
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),
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transport=gas_transport(geom='linear',
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diam=3.59,
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well_depth=498.0,
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polar=1.356),
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note = '''The polarizability is from Han, Jie, et al.
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"Numerical modelling of ion transport in flames."
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,and the rest of the parameters are from its neutral
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counterpart HCO''')
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species(name = 'H3O+',
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atoms = ' H:3 O:1 E:-1 ',
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thermo = (
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NASA( [ 298.15, 1000.00], [ 3.792952700E+00, -9.108540000E-04,
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1.163635490E-05, -1.213648870E-08, 4.261596630E-12,
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7.075124010E+04, 1.471568560E+00] ),
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NASA( [ 1000.00, 6000.00], [ 2.496477160E+00, 5.728449200E-03,
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-1.839532810E-06, 2.735774390E-10, -1.540939850E-14,
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7.097291130E+04, 7.458507790E+00] )
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),
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transport=gas_transport(geom='nonlinear',
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diam=3.15,
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well_depth=106.2,
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dipole=1.417,
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polar=0.897),
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note = '''The transport parameters are from Han, Jie, et al.
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"Numerical modelling of ion transport in flames."''')
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species(name = 'E',
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atoms = ' E: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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-7.453750000E+02, -1.172469020E+01] ),
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NASA( [ 1000.00, 6000.00], [ 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, -1.172469020E+01] )
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),
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transport=gas_transport(geom='atom',
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diam=2.05,
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well_depth=145.0,
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polar=0.667),
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note = 'The transport parameters are not used in IonGasTransport')
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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reaction('CH + O => HCO+ + E', [2.51E+11, 0.0, 1700])
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reaction('HCO+ + H2O => H3O+ + CO', [1.51E+15, 0.0, 0.0])
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reaction('H3O+ + E => H2O + H', [2.29E+18, -0.5, 0.0])
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reaction('H3O+ + E => OH + H + H', [7.95E+21, -1.4, 0.0])
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reaction('H3O+ + E => H2 + OH', [1.25E+19, -0.5, 0.0])
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reaction('H3O+ + E => O + H2 + H', [6.0E+17, -0.3, 0.0])
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