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293 lines
11 KiB
Plaintext
293 lines
11 KiB
Plaintext
#
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# see http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for
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# more about this mechanism
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#
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#---------------------------------------------------------------------!
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#***********************************************************************
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#**** *
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#**** CH4-O2 SURFACE MECHANISM ON PT *
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#**** *
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#**** Version 1.2 November 1995 *
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#**** *
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#**** O. Deutschmann, IWR, Heidelberg University, Germany *
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#**** *
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#**** Kinetic data: *
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#**** k = A * T**b * exp (-Ea/RT) A b Ea *
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#**** (cm,mol,s) - J/mol *
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#**** *
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#**** *
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#***********************************************************************
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#
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# Ref:- 1.) Deutschmann et al., 26th Symp. (Intl.) on Combustion,1996
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# pp. 1747-1754
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#----------------------------------------------------------------------
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#
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# Converted to Cantera format
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# by ck2cti on Thu Aug 21 07:58:45 2003
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#
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#----------------------------------------------------------------------
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units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
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#
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# Define a gas mixture with species imported from GRI-Mech.
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# Reactions will be imported from GRI-Mech 3.0, as long as they
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# don't involve species not declared here. Transport properties
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# will be computed using a mixture-averaged model.
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#
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ideal_gas(name = "gas",
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elements = "O H C N Ar",
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species = """gri30: H2 H O O2 OH
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H2O HO2 H2O2
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C CH CH2 CH2(S) CH3 CH4 CO CO2
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HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
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C2H4 C2H5 C2H6 HCCO CH2CO HCCOH AR N2""",
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transport = 'Mix',
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reactions = 'gri30: all',
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options = ['skip_undeclared_elements',
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'skip_undeclared_species'],
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initial_state = state(temperature = 300.0, pressure = OneAtm,
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mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79')
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)
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ideal_interface(name = "Pt_surf",
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elements = " Pt H O C ",
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species = """ PT(S) H(S)
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H2O(S) OH(S) CO(S) CO2(S) CH3(S)
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CH2(S)s CH(S) C(S) O(S) """,
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phases = "gas",
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site_density = 2.7063e-9,
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reactions = "all",
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initial_state = state(temperature = 900.0,
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coverages = 'O(S):0.0, PT(S):0.5, H(S):0.5')
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)
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#-----------------------------------------------------------------------------
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# Species data
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#
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# Note that reactions 12-14 are reversible, and therefore require thermo
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# data
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#-----------------------------------------------------------------------------
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species(name = "PT(S)",
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atoms = " Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00] ),
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NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00] )
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)
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)
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species(name = "H(S)",
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atoms = " H:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
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3.127797200E-07, -3.232853300E-09, 1.136282000E-12,
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-4.227707500E+03, 5.874323800E+00] ),
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NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
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-1.550092200E-07, -1.657316500E-10, 3.835934700E-14,
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-5.054612800E+03, -7.155523800E+00] )
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)
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)
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species(name = "H2O(S)",
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atoms = " O:1 H:2 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
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1.012769500E-06, -7.182008300E-09, 2.281377600E-12,
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-3.639805500E+04, 1.209814500E+01] ),
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NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
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-4.689405600E-07, -5.263313700E-10, 1.199832200E-13,
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-3.830223400E+04, -1.740632200E+01] )
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)
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)
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species(name = "OH(S)",
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atoms = " O:1 H:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
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6.627521400E-07, -5.207488700E-09, 1.708873500E-12,
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-2.531994900E+04, 8.986318600E+00] ),
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NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
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-3.119754100E-07, -3.460320600E-10, 7.917147200E-14,
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-2.668549200E+04, -1.228089100E+01] )
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)
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)
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species(name = "CO(S)",
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atoms = " C:1 O:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
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1.976881400E-07, 1.238866900E-09, -9.033924900E-13,
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-3.229783600E+04, -1.745316100E+01] ),
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NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
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-1.180527900E-07, -7.688382600E-11, 1.823200000E-14,
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-3.231172300E+04, -1.671959300E+01] )
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)
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)
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species(name = "CO2(S)",
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atoms = " C:1 O:2 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-5.045870000E+04, -4.555000000E+00] ),
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NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-5.045870000E+04, -4.555000000E+00] )
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)
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)
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species(name = "CH3(S)",
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atoms = " C:1 H:3 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
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9.817947600E-07, -2.047129400E-09, 9.083271700E-14,
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-2.574561000E+03, -1.198303700E+00] ),
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NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
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-4.053805800E-07, -5.342246600E-10, 1.145188700E-13,
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-3.275272200E+03, -1.096598400E+01] )
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)
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)
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species(name = "CH2(S)s",
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atoms = " C:1 H:2 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
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1.121107500E-06, -8.275545200E-10, -4.457234500E-13,
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1.087870000E+04, 5.745188200E+00] ),
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NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
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-3.282563300E-07, -4.777978600E-10, 1.007345200E-13,
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1.044375200E+04, 4.084208600E-01] )
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)
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)
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species(name = "CH(S)",
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atoms = " C:1 H:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
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2.846457500E-07, 6.386290400E-10, -4.276665800E-13,
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2.233280100E+04, 1.145230500E+00] ),
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NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
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-1.606609900E-07, -2.904170000E-10, 5.799992400E-14,
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2.259521900E+04, 5.667781800E+00] )
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)
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)
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species(name = "C(S)",
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atoms = " C:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
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-3.422949800E-07, -1.899434600E-09, 1.019040600E-12,
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1.023692300E+04, 2.193701700E+00] ),
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NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
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-5.065767200E-08, -3.488485500E-11, 8.808969900E-15,
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9.953575200E+03, -3.024049500E+00] )
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)
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)
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species(name = "O(S)",
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atoms = " O:1 Pt:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
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-1.045142400E-06, -6.112042000E-09, 3.378799200E-12,
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-1.320991200E+04, 3.613790500E+00] ),
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NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
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-1.122671900E-07, -9.909962400E-11, 2.430769900E-14,
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-1.400518700E+04, -1.153166300E+01] )
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)
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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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surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0],
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order = "PT(S):1")
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# Reaction 2
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surface_reaction( "2 H(S) => H2 + 2 PT(S)",
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Arrhenius(3.70000E+21, 0, 67400,
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coverage = ['H(S)', 0.0, 0.0, -6000.0]))
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# Reaction 3
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surface_reaction( "H + PT(S) => H(S)", stick(1.00000E+00, 0, 0))
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# Reaction 4
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surface_reaction( "O2 + 2 PT(S) => 2 O(S)", Arrhenius(1.80000E+21, -0.5, 0),
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options = 'duplicate')
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# Reaction 5
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surface_reaction( "O2 + 2 PT(S) => 2 O(S)", stick(2.30000E-02, 0, 0),
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options = 'duplicate')
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# Reaction 6
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surface_reaction( "2 O(S) => O2 + 2 PT(S)",
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Arrhenius(3.70000E+21, 0, 213200,
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coverage = ['O(S)', 0.0, 0.0, -60000.0]) )
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# Reaction 7
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surface_reaction( "O + PT(S) => O(S)", stick(1.00000E+00, 0, 0))
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# Reaction 8
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surface_reaction( "H2O + PT(S) => H2O(S)", stick(7.50000E-01, 0, 0))
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# Reaction 9
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surface_reaction( "H2O(S) => H2O + PT(S)", [1.00000E+13, 0, 40300])
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# Reaction 10
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surface_reaction( "OH + PT(S) => OH(S)", stick(1.00000E+00, 0, 0))
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# Reaction 11
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surface_reaction( "OH(S) => OH + PT(S)", [1.00000E+13, 0, 192800])
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# Reaction 12
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surface_reaction( "H(S) + O(S) <=> OH(S) + PT(S)", [3.70000E+21, 0, 11500])
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# Reaction 13
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surface_reaction( "H(S) + OH(S) <=> H2O(S) + PT(S)", [3.70000E+21, 0, 17400])
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# Reaction 14
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surface_reaction( "OH(S) + OH(S) <=> H2O(S) + O(S)", [3.70000E+21, 0, 48200])
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# Reaction 15
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surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0],
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order = "PT(S):2")
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# Reaction 16
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surface_reaction( "CO(S) => CO + PT(S)", [1.00000E+13, 0, 125500])
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# Reaction 17
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surface_reaction( "CO2(S) => CO2 + PT(S)", [1.00000E+13, 0, 20500])
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# Reaction 18
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surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)", [3.70000E+21, 0, 105000])
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# Reaction 19
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surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)", [4.63340E+20, 0.5, 0],
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order = "PT(S):2.3")
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# Reaction 20
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surface_reaction( "CH3(S) + PT(S) => CH2(S)s + H(S)",
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[3.70000E+21, 0, 20000])
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# Reaction 21
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surface_reaction( "CH2(S)s + PT(S) => CH(S) + H(S)", [3.70000E+21, 0, 20000])
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# Reaction 22
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surface_reaction( "CH(S) + PT(S) => C(S) + H(S)", [3.70000E+21, 0, 20000])
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# Reaction 23
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surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800])
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# Reaction 24
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surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000])
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