""" See Scott G. Davis, Ameya V. Joshia, Hai Wang, Fokion Egolfopoulos An optimized kinetic model of H2/CO combustion, Proceedings of the Combustion Institute 30 (2005) 1283-1292 This version does not incorporate the modified diffusion coefficients discussed in Middha, P. and Wang, H. First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H-Ar case. Combustion Theory and Modeling 9, pp. 353-363 (2005). *************************************************************************** **************************************************************************** Revised H2/CO high temperature Combustion Mechanism Scott Davis, Ameya Joshi, and Hai Wang Department of Mechanical Engineering, University of Delaware, Neark, DE 19716 January 2003 **************************************************************************** Reference sources can be found at the end of the file. **************************************************************************** Please contact Scott Davis at daviss@exponent.com or Hai Wang at hwang@me.udel.edu for questions and comments ============================================================================ """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="O H C N Ar He", species="""H2 H AR N2 HE O OH HCO HO2 H2O CO O2 H2O2 CO2""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 3500.00], [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, -3.20502331E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='TPIS78') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, -4.46682853E-01]), NASA([1000.00, 3500.00], [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, -4.46682914E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L7/88') species(name='AR', atoms='Ar:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.36600000E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='120186') species(name='N2', atoms='N:2', thermo=(NASA([300.00, 1000.00], [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, 3.95037200E+00]), NASA([1000.00, 5000.00], [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, 5.98052800E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='121286') species(name='HE', atoms='He:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), transport=gas_transport(geom='atom', diam=2.576, well_depth=10.2), note='L10/90') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 3500.00], [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, 4.78433864E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06, -5.79853643E-09, 2.06237379E-12, 3.38153812E+03, -6.90432960E-01]), NASA([1000.00, 6000.00], [ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07, 3.05218674E-11, -1.33195876E-15, 3.71885774E+03, 5.70164073E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='S9/01') species(name='HCO', atoms='H:1 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, 3.39437243E+00]), NASA([1000.00, 3500.00], [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, 9.79834492E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='L12/89') species(name='HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, 3.71666245E+00]), NASA([1000.00, 3500.00], [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, 3.78510215E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='L5/89') species(name='H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, -8.49032208E-01]), NASA([1000.00, 3500.00], [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, 4.96677010E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L8/89') species(name='CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, 3.50840928E+00]), NASA([1000.00, 3500.00], [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, 7.81868772E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='TPIS79') species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 3500.00], [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, 5.45323129E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='TPIS89') species(name='H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, 3.43505074E+00]), NASA([1000.00, 3500.00], [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, 2.91615662E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='L7/88') species(name='CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, 9.90105222E+00]), NASA([1000.00, 3500.00], [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, 2.27163806E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='L7/88') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reactions of H2/O2 # Reaction 1 reaction('H + O2 <=> O + OH', [2.644000e+16, -0.6707, 17041.0]) # GRI3.0 * 1.00 # Reaction 2 reaction('O + H2 <=> H + OH', [4.589000e+04, 2.7, 6260.0]) # GRI3.0 * 1.19 # Reaction 3 reaction('OH + H2 <=> H + H2O', [1.734000e+08, 1.51, 3430.0]) # GRI3.0 * 0.80 # Reaction 4 reaction('OH + OH <=> O + H2O', [3.973000e+04, 2.4, -2110.0]) # GRI3.0 * 1.11 # Reaction 5 three_body_reaction('H + H + M <=> H2 + M', [1.780000e+18, -1.0, 0.0], efficiencies='H2:0.0 CO2:0.0 HE:0.63 AR:0.63 H2O:0.0') # GRI3.0 * 1.78 # Reaction 6 reaction('H + H + H2 <=> H2 + H2', [9.000000e+16, -0.6, 0.0]) # GRI3.0 # Reaction 7 reaction('H + H + H2O <=> H2 + H2O', [5.624000e+19, -1.25, 0.0]) # GRI3.0 * 0.94 # Reaction 8 reaction('H + H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) # GRI3.0 # Reaction 9 three_body_reaction('H + OH + M <=> H2O + M', [4.400000e+22, -2.0, 0.0], efficiencies='H2:2.0 H2O:6.3 CO2:3.6 CO:1.75 AR:0.38 HE:0.38') # GRI3.0 * 2.00 # Reaction 10 three_body_reaction('O + H + M <=> OH + M', [9.428000e+18, -1.0, 0.0], efficiencies='H2:2.0 H2O:12.0 CO2:3.6 CO:1.75 AR:0.7 HE:0.7') # 86TSA/HAM * 2.00 # Reaction 11 three_body_reaction('O + O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], efficiencies='H2:2.4 H2O:15.4 CO2:3.6 CO:1.75 AR:0.83 HE:0.83') # GRI3.0 # Reaction 12 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[5.116000e+12, 0.44, 0.0], kf0=[6.328000e+19, -1.4, 0.0], efficiencies='O2:0.85 HE:0.46 H2O:11.89 CO2:2.18 CO:1.09 AR:0.4 H2:0.75', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # 00TROE - Based on M=N2 * 1.10 # O2/0.75/ H2O/12.0/ CO/1.2/ CO2/2.4/ AR/0.53/ HE/0.53/ # H+O2(+M) = HO2(+M) 4.651E+12 0.440 0.00 !00TROE - Based on M=AR # LOW/7.490E+18 -1.200 0.00/ # TROE/0.5 1E-30 1E+30/ # H+O2(+M) = HO2(+M) 4.651E+12 0.440 0.00 !00TROE - Based on M=H2O # LOW/5.753E+20 -1.400 0.00/ !10xN2 # TROE/0.0 345.0 10 345.0 / !FSC # Reaction 13 reaction('H2 + O2 <=> HO2 + H', [5.916000e+05, 2.433, 53502.0]) # 00MIC/SUT * 0.80 # Reaction 14 falloff_reaction('OH + OH (+ M) <=> H2O2 (+ M)', kf=[1.110000e+14, -0.37, 0.0], kf0=[2.010000e+17, -0.584, -2293.0], efficiencies='H2:2.0 H2O:6.0 CO2:3.6 CO:1.75 AR:0.7 HE:0.7', falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) # 88ZEL/EWI * 1.50 # Fit 88ZEL/EWI and 92BAU/COB # H2O=6xN2 88ZEL/EWI # Reactions of HO2 # Reaction 15 reaction('HO2 + H <=> O + H2O', [3.970000e+12, 0.0, 671.0]) # GRI3.0 # Reaction 16 reaction('HO2 + H <=> OH + OH', [7.485000e+13, 0.0, 295.0]) # 99MUE/KIM * 1.06 # Reaction 17 reaction('HO2 + O <=> OH + O2', [4.000000e+13, 0.0, 0.0]) # GRI3.0 * 2.00 # Reaction 18 reaction('HO2 + OH <=> O2 + H2O', [2.375000e+13, 0.0, -500.0], options='duplicate') # 88KEY * 0.82 # Reaction 19 reaction('HO2 + OH <=> O2 + H2O', [1.000000e+16, 0.0, 17330.0], options='duplicate') # 95HIP/NEU # Reaction 20 reaction('HO2 + HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], options='duplicate') # 90HIP/TRO # Reaction 21 reaction('HO2 + HO2 <=> O2 + H2O2', [3.658000e+14, 0.0, 12000.0], options='duplicate') # 90HIP/TRO * 0.87 # Reactions of H2O2 # Reaction 22 reaction('H2O2 + H <=> HO2 + H2', [6.050000e+06, 2.0, 5200.0]) # GRI3.0 * 0.50 # Reaction 23 reaction('H2O2 + H <=> OH + H2O', [2.410000e+13, 0.0, 3970.0]) # 86TSA/HAM # Reaction 24 reaction('H2O2 + O <=> OH + HO2', [9.630000e+06, 2.0, 3970.0]) # 86TSA/HAM # Reaction 25 reaction('H2O2 + OH <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], options='duplicate') # 95HIP/NEU # Reaction 26 reaction('H2O2 + OH <=> HO2 + H2O', [2.670000e+41, -7.0, 37600.0], options='duplicate') # Refit95HIP/NEU # 2.2E14 MAX K # Reactions of CO/CO2 # Reaction 27 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='H2:2.0 H2O:12.0 CO2:3.6 CO:1.75 AR:0.7 HE:0.7') # 99MUE/KIM * 0.76 # CO+OH = CO2+H 4.760E+07 1.228 70.00 !GRI3.0 # Reaction 28 reaction('CO + OH <=> CO2 + H', [8.000000e+11, 0.14, 7352.0], options='duplicate') # This Work * 0.83 # Reaction 29 reaction('CO + OH <=> CO2 + H', [8.784000e+10, 0.03, -16.0], options='duplicate') # * 1.20 # Reaction 30 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # 86TSA/HAM * 0.44 # Reaction 31 reaction('CO + HO2 <=> CO2 + OH', [3.010000e+13, 0.0, 23000.0]) # 99MUE/KIM # Reactions of HCO # Reaction 32 reaction('HCO + H <=> CO + H2', [1.200000e+14, 0.0, 0.0]) # 02FRI/DAV * 1.00 # Reaction 33 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 34 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 35 reaction('HCO + OH <=> CO + H2O', [3.020000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 36 three_body_reaction('HCO + M <=> CO + H + M', [1.870000e+17, -1.0, 17000.0], efficiencies='CO:1.75 H2:2.0 H2O:0.0 CO2:3.6') # 02FRI/DAV * 2.00 # Reaction 37 reaction('HCO + H2O <=> CO + H + H2O', [2.244000e+18, -1.0, 17000.0]) # 12xM * 2.00 # Reaction 38 reaction('HCO + O2 <=> CO + HO2', [1.204000e+10, 0.807, -727.0]) # 96HSU/MEB