88 lines
3.7 KiB
Text
88 lines
3.7 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=['''gri30: H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 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 N2 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='Mix',
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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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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=2.5,
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rot_relax=0.0),
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note = 'J12/70')
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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=2.605,
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well_depth=572.4,
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dipole=1.844,
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polar=1.5,
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rot_relax=2.1),
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note = 'TPIS89')
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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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rot_relax=0.0),
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note = 'gas L10/92')
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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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