!*************************************************************************** !**************************************************************************** ! 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 ! !============================================================================ ELEMENTS O H C N AR HE END SPECIES ! !First Two Species Must be H2 and H for Modified Burner Stabilized Flame Calc. ! H2 H ! AR N2 HE ! ! radicals in order of increasing molecular weight: ! O OH HCO HO2 ! ! stable molecules in order of increasing molecular weight: ! H2O CO O2 H2O2 CO2 ! REACTIONS ! ! Reactions of H2/O2 ! H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19 OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78 H2/0.0/ H2O/0.0/ CO2/0.0/ AR/0.63/ HE/0.63/ H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00 H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ AR/0.38/ HE/0.38/ O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00 H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0 H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ AR/0.83/ HE/0.83/ H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00TROE - Based on M=N2 * 1.10 LOW/6.328E+19 -1.400 0.00/ TROE/0.5 1E-30 1E+30/ O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ AR/0.40/ HE/0.46/ H2/0.75/ ! 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 H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50 LOW / 2.010E+17 -0.584 -2293.00/ !Fit 88ZEL/EWI and 92BAU/COB TROE/ 0.7346 94.00 1756.00 5182.00 / !H2O=6xN2 88ZEL/EWI H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ ! ! Reactions of HO2 ! HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 HO2+OH = O2+H2O 2.375E+13 0.000 -500.00 !88KEY * 0.82 DUPLICATE HO2+OH = O2+H2O 1.000E+16 0.000 17330.00 !95HIP/NEU DUPLICATE HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE ! ! Reactions of H2O2 ! H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K ! ! Reactions of CO/CO2 ! CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76 LOW/1.173E+24 -2.79 4191./ H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ ! CO+OH = CO2+H 4.760E+07 1.228 70.00 !GRI3.0 CO+OH=CO2+H 8.000E+11 0.140 7352.00 !This Work * 0.83 DUP CO+OH=CO2+H 8.784E+10 0.030 -16.00 ! * 1.20 DUP CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 CO+HO2 = CO2+OH 3.010E+13 0.000 23000.00 !99MUE/KIM ! ! Reactions of HCO ! HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00 H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB END ! ! !=============================================================================== References and Notes: !------------------------------------------------------------------------------- GRI3.0 - Rates currently used in GRI 3.0 mechanism 86TSA/HAM - Tsang, W.; Hampson, R.F. J.Phys.Chem.Ref.Data 1986, 15, 1087. 88KEY - Keyser, J. Phys. Chem. 1988, 92, 1193. 88ZEL/EWI - Zellner, R.; Ewig, F.; Paschke, R.; Wagner, G. J.Phys.Chem. 1988, 92, 4184. 90HIP/TRO - Hippler, H.; Troe, J.; Willner, J. J. Chem. Phys. 1990, 93, 1755. 92BAU/COB - Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G.; Just, Th.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J.Phys.Chem.Ref.Data 1992, 21, 411. 95HIP/NEU - Hippler, H.; Neunaber, H.; Troe, J., J. Chem. Phys. 1995, 103, 3510. (high T) 96HSU/MEB - Hsu, C.-C.; Mebel, A.M.; Lin, M. C.; J. Phys. Chem. 1996,105, 2346. 99MUE/KIM - Mueller, M.A.; Kim, T.J.; Yetter, R.A.; Dryer, F.L. IJCK, 1999, 31, 795. 00MIC/SUT - Michael, J.C.; Sutherland, J.W.; Harding, L.B.; Wagner, A.F; Proceedings of the Combust. Inst., 2000, 28, 1471. 00TROE - Troe, J.; Proceedings of the Combustion Inst., 2000, 28, 1463. 02FRI/DAV - Friedrichs, G.; Davidson, D.F.; Hanson, R.K.; IJCK, 2002,34, 374.