############################################################################# # Detailed reference mechanism from the manuscript: # "A compact kinetic model for biomass pyrolysis at gasification conditions", # H. Goyal and P. Pepiot # Submitted to Energy and Fuel, 2017. ############################################################################# Let allowed atoms be C, H, O, N, AR. Let additional species be N2. Let temperature exponent be n_k. Let order of reaction be n. Let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ]. Let units for E be [ kJ / mole ]. #===========================================================================================# # The first part of the mechanism (up to methyl-cyclohexane, MCH) is taken from: # Narayanaswamy, K.; Pitsch, H.; Pepiot, P. A component library framework for deriving # kinetic mechanisms for multi-component fuel surrogates: Application for jet fuel surrogates. # Combust. Flame 2016, 165, 288–309. #===========================================================================================# #=========================================================================# # # # H2/CO Chemistry from # # # # "An optimized kinetic model of H2/CO combustion" # # Davis, Joshi, Wang, and Egolfopoulos # # Proc. Comb. Inst. 30 (2005) 1283-1292 # # # #=========================================================================# # Reactions of H2/O2 now being updated based on # Z. Hong, D. F. Davidson. R. K. Hanson, Combust. Flame 158 (2011) 633-644 # Reactions of H2/O2 1f: H + O2 -> O + OH { a = 1.040e+14 n = 0.000 E = 63.957 } 2f: O + H2 -> H + OH { a = 3.820e+12 n = 0.000 E = 33.254 } 41f: O + H2 -> H + OH { a = 8.790e+14 n = 0.000 E = 80.207 } 3f: OH + H2 -> H + H2O { a = 2.170e+08 n = 1.520 E = 14.464 } 4f: OH + OH -> O + H2O { a = 3.570e+04 n = 2.400 E = -8.832 } 5f: H2 + M15 -> 2 H + M15 { a = 5.840e+18 n = -1.100 E = 436.726} 43f: H2 + N2 -> 2 H + N2 { a = 4.580e+19 n = -1.400 E = 436.726 } 6f: 2 H2 -> 2 H + H2 { a = 9.030e+14 n = 0.000 E = 401.957 } 42f: H2 + O2 -> 2 H + O2 { a = 4.580e+19 n = -1.400 E = 436.726 } 8f: 2 H2O -> OH + H + H2O { a = 1.000e+26 n = -2.440 E = 502.749 } 9f: H2O + M16 -> H + OH + M16 { a = 6.060e+27 n = -3.310 E = 505.302 } 10f: O + H + M17 -> OH + M17 { a = 4.710e+18 n = -1.000 E = 0.000 } 11f: 2 O + M18 -> O2 + M18 { a = 6.160e+15 n = -0.500 E = 0.000 } 44f: 2 O + AR -> O2 + AR { a = 1.890e+13 n = 0.000 E = -7.481 } 12f: H + O2 + M19 -> HO2 + M19 { a = 2.650e+19 n = -1.300 E = 0.000 ai = 5.590e+13 ni = 0.200 Ei = 0.000 fca = 3.000e-01 fcta = 1.000e-30 fcb = 7.000e-01 fctb = 1.000e+30 fcc = 1.000e+00 fctc = 1.000e+30 } 37f: H + O2 + M11 -> HO2 + M11 { a = 3.700e+19 n = -1.000 E = 0.000 ai = 5.590e+13 ni = 0.200 Ei = 0.000 fca = 2.000e-01 fcta = 1.000e-30 fcb = 8.000e-01 fctb = 1.000e+30 fcc = 1.000e+00 fctc = 1.000e+30 } 39f: H + O2 + M12 -> HO2 + M12 { a = 6.810e+18 n = -1.200 E = 0.000 ai = 5.590e+13 ni = 0.200 Ei = 0.000 fca = 3.000e-01 fcta = 1.000e-30 fcb = 7.000e-01 fctb = 1.000e+30 fcc = 1.000e+00 fctc = 1.000e+30 } 40f: H + O2 + M13 -> HO2 + M13 { a = 5.690e+18 n = -1.100 E = 0.000 ai = 5.590e+13 ni = 0.200 Ei = 0.000 fca = 3.000e-01 fcta = 1.000e-30 fcb = 7.000e-01 fctb = 1.000e+30 fcc = 1.000e+00 fctc = 1.000e+30 } 13f: H + HO2 -> H2 + O2 { a = 3.660e+06 n = 2.087 E = -6.067 } 14f: H2O2 + M14 -> 2 OH + M14 { a = 9.550e+15 n = 0.000 E = 176.565 ai = 8.590e+14 ni = 0.000 Ei = 203.175 fca = 0.000e+00 fcta = 1.000e-10 fcb = 1.000e+00 fctb = 1.000e+10 fcc = 1.000e+00 fctc = 1.000e+10 } # Reactions of HO2 15f: H + HO2 -> H2O + O { a = 1.450e+12 n = 0.000 E = 0.000 } 16f: H + HO2 -> 2 OH { a = 7.080e+13 n = 0.000 E = 1.255 } 17f: O + HO2 -> OH + O2 { a = 1.630e+13 n = 0.000 E = -1.862 } 18f: OH + HO2 -> H2O + O2 { a = 2.890e+13 n = 0.000 E = -2.092 } 20f: 2 HO2 -> O2 + H2O2 { a = 1.300e+11 n = 0.000 E = -6.707 } 21f: 2 HO2 -> O2 + H2O2 { a = 4.200e+14 n = 0.000 E = 50.124 } # Reactions of H2O2 22f: H2O2 + H -> HO2 + H2 { a = 1.210e+07 n = 2.000 E = 21.757 } 23f: H2O2 + H -> H2O + OH { a = 1.020e+13 n = 0.000 E = 14.966 } 24f: H2O2 + O -> OH + HO2 { a = 8.430e+11 n = 0.000 E = 16.610 } 25f: OH + H2O2 -> HO2 + H2O { a = 7.586e+13 n = 0.000 E = 30.413 } 26f: OH + H2O2 -> HO2 + H2O { a = 1.738e+12 n = 0.000 E = 1.331 } # Reactions of CO/CO2 27f: CO + O + M20 -> CO2 + M20 { a = 1.550e+24 n = -2.790 E = 17.540 ai = 1.800e+10 ni = 0.000 Ei = 9.980 fca = 0.000e+00 fcta = 0.000e+00 fcb = 0.000e+00 fctb = 0.000e+00 fcc = 1.000e+00 fctc = 0.000e+00 } 28f: CO + OH -> CO2 + H { a = 7.046e+04 n = 2.053 E = -1.488 } 29f: CO + OH -> CO2 + H { a = 5.757e+12 n = -0.664 E = 1.388} 30f: CO + O2 -> CO2 + O { a = 1.050e+12 n = 0.000 E = 199.577 } 31f: CO + HO2 -> CO2 + OH { a = 1.570e+05 n = 2.180 E = 75.072 } # Reactions of HCO 32f: HCO + H -> CO + H2 { a = 1.200e+14 n = 0.000 E = 0.000 } 33f: HCO + O -> CO + OH { a = 3.000e+13 n = 0.000 E = 0.000 } 34f: HCO + O -> CO2 + H { a = 3.000e+13 n = 0.000 E = 0.000 } 35f: HCO + OH -> CO + H2O { a = 3.020e+13 n = 0.000 E = 0.000 } 36f: HCO + M21 -> CO + H + M21 { a = 4.7485e+11 n = 0.659 E = 62.232 } 38f: HCO + O2 -> CO + HO2 { a = 7.580e+12 n = 0.000 E = 1.715 } #=========================================================================# # # # C1 and C2 chemistry is taken from # # # # GRI-MECH version 3.0 # # http://www.me.berkeley.edu/gri_mech/ # # # # Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty # # Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, # # Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, Zhiwei Qin # # # #=========================================================================# # Reactions of C G01f: C + OH -> CO + H { A = 5.00E+13 n = .00 E = .00 } G02f: C + O2 -> CO + O { A = 5.80E+13 n = .00 E = 2.41 } # Reactions of CH G03f: CH + H -> C + H2 { A = 1.65E+14 n = .00 E = .00 } G04f: CH + O -> CO + H { A = 5.70E+13 n = .00 E = .00 } G05f: CH + OH -> HCO + H { A = 3.00E+13 n = .00 E = .00 } G06f: CH + H2 -> T-CH2 + H { A = 1.08E+14 n = .00 E = 13.01 } G07f: CH + H2 + M3 -> CH3 + M3 { A = 4.82E+25 n = -2.80 E = 2.47 Ai= 1.97E+12 ni= 0.43 Ei= -1.55 fcA = 0.422 fctA = 122 fcb = 0.578 fctb = 2535 fcc = 1.0 fctc = 9365 } G08f: CH + H2O -> CH2O + H { A = 5.71E+12 n = .00 E = -3.16 } G09f: CH + O2 -> HCO + O { A = 6.71E+13 n = .00 E = .00 } G10f: CH + CO + M3 -> HCCO + M3 { A = 2.69E+28 n = -3.74 E = 8.10 Ai= 5.00E+13 ni= .00 Ei= .00 fcA = 0.4243 fctA = 237 fcb = 0.5757 fctb = 1652 fcc = 1.0 fctc = 5069 } G11f: CH + CO2 -> HCO + CO { A = 1.90E+14 n = .00 E = 66.07 } # Reactions of CO/HCO G12f: CO + H2 + M3 -> CH2O + M3 { A = 5.07E+27 n = -3.42 E = 352.92 Ai= 4.30E+07 ni= 1.50 Ei= 333.05 fcA = 0.068 fctA = 197 fcb = 0.932 fctb = 1540 fcc = 1.0 fctc = 10300 } G13f: HCO + H + M3 -> CH2O + M3 { A = 2.47E+24 n = -2.57 E = 1.78 Ai= 1.09E+12 ni= .48 Ei= -1.09 fcA = 0.2176 fctA = 271 fcb = 0.7824 fctb = 2755 fcc = 1.0 fctc = 6570 } # Reactions T-CH2 (triplet) G14f: T-CH2 + H + M3 -> CH3 + M3 { A = 1.04E+26 n = -2.76 E = 6.69 Ai= 6.00E+14 ni= .00 Ei= .00 fcA = 0.438 fctA = 91 fcb = 0.562 fctb = 5836 fcc = 1.0 fctc = 8552 } G15f: T-CH2 + O -> HCO + H { A = 8.00E+13 n = .00 E = .00 } G16f: T-CH2 + OH -> CH2O + H { A = 2.00E+13 n = .00 E = .00 } G17f: T-CH2 + OH -> CH + H2O { A = 1.13E+07 n = 2.00 E = 12.55 } G18f: T-CH2 + H2 -> H + CH3 { A = 5.00E+05 n = 2.00 E = 30.25 } G19: T-CH2 + O2 -> CO2 + 2 H { A = 5.80E+12 n = .00 E = 6.28 } G20f: T-CH2 + O2 -> CH2O + O { A = 2.40E+12 n = .00 E = 6.28 } G21: T-CH2 + O2 -> OH + H + CO { A = 5.00E+12 n = .00 E = 6.28 } G22f: T-CH2 + HO2 -> CH2O + OH { A = 2.00E+13 n = .00 E = .00 } G23f: T-CH2 + C -> C2H + H { A = 5.00E+13 n = .00 E = .00 } G24f: T-CH2 + CO + M3 -> CH2CO + M3 { A = 2.69E+33 n = -5.11 E = 29.69 Ai= 8.10E+11 ni= .50 Ei= 18.87 fcA = 0.4093 fctA = 275 fcb = 0.5907 fctb = 1226 fcc = 1.0 fctc = 5185 } G25f: T-CH2 + CH -> C2H2 + H { A = 4.00E+13 n = .00 E = .00 } G26f: 2 T-CH2 -> C2H2 + H2 { A = 1.60E+15 n = .00 E = 49.97 } G27: 2 T-CH2 -> C2H2 + 2 H { A = 2.00E+14 n = .00 E = 45.98 } # Reactions of S-CH2 (singlet) G28f: S-CH2 + N2 -> T-CH2 + N2 { A = 1.50E+13 n = .00 E = 2.51 } G29f: S-CH2 + AR -> T-CH2 + AR { A = 9.00E+12 n = .00 E = 2.51 } G30f: S-CH2 + H -> CH + H2 { A = 3.00E+13 n = .00 E = .00 } G31f: S-CH2 + O -> CO + H2 { A = 1.50E+13 n = .00 E = .00 } G32f: S-CH2 + O -> HCO + H { A = 1.50E+13 n = .00 E = .00 } G33f: S-CH2 + OH -> CH2O + H { A = 3.00E+13 n = .00 E = .00 } G34f: S-CH2 + H2 -> CH3 + H { A = 7.00E+13 n = .00 E = .00 } G35f: S-CH2 + O2 -> H + OH + CO { A = 2.80E+13 n = .00 E = .00 } G36f: S-CH2 + O2 -> CO + H2O { A = 1.20E+13 n = .00 E = .00 } G37f: S-CH2 + H2O + M3 -> CH3OH + M3 { A = 1.88E+38 n = -6.36 E = 21.09 Ai= 4.82E+17 ni= -1.16 Ei= 4.79 fcA = 0.3973 fctA = 208 fcb = 0.6027 fctb = 3922 fcc = 1.0 fctc = 10180 } G38f: S-CH2 + H2O -> T-CH2 + H2O { A = 3.00E+13 n = .00 E = .00 } G39: S-CH2 + H2O -> H2 + CH2O { A = 6.82E+10 n = .25 E = -3.91 } G40f: S-CH2 + CO -> T-CH2 + CO { A = 9.00E+12 n = .00 E = .00 } G41f: S-CH2 + CO2 -> T-CH2 + CO2 { A = 7.00E+12 n = .00 E = .00 } G42f: S-CH2 + CO2 -> CH2O + CO { A = 1.40E+13 n = .00 E = .00 } # Reactions of CH2O G43f: CH2O + H + M3 -> CH2OH + M3 { A = 1.27E+32 n = -4.82 E = 27.32 Ai= 5.40E+11 ni= .45 Ei= 15.06 fcA = 0.2813 fctA = 103 fcb = 0.7187 fctb = 1291 fcc = 1.0 fctc = 4160 } G44f: CH2O + H + M3 -> CH3O + M3 { A = 2.20E+30 n = -4.80 E = 23.26 Ai= 5.40E+11 ni= .45 Ei= 10.88 fcA = 0.242 fctA = 94 fcb = 0.758 fctb = 1555 fcc = 1.0 fctc = 4200 } G45f: CH2O + H -> HCO + H2 { A = 5.74E+07 n = 1.90 E = 11.47 } G46f: CH2O + O -> HCO + OH { A = 3.90E+13 n = .00 E = 14.81 } G47f: CH2O + OH -> HCO + H2O { A = 3.43E+09 n = 1.18 E = -1.87 } G48f: CH2O + O2 -> HCO + HO2 { A = 1.00E+14 n = .00 E = 167.36 } G49f: CH2O + HO2 -> HCO + H2O2 { A = 5.60E+06 n = 2.00 E = 50.21 } G50f: CH2O + CH -> CH2CO + H { A = 9.46E+13 n = .00 E = -2.16 } # Reactions of CH3 # Zero Pressure: New fit to experimental data # Hich Pressure: Harding et al. 2005 # Fall off: As in GRI-Mech 3.0 G51f: CH3 + H + M9 -> CH4 + M9 { A = 3.47E+38 n = -6.30 E = 21.23 Ai= 6.92E+13 ni= 0.18 Ei= .00 fcA = 0.217 fctA = 74 fcb = 0.783 fctb = 2941 fcc = 1.0 fctc = 6964 } G52f: CH3 + O -> CH2O + H { A = 5.06E+13 n = .00 E = .00 } G53: CH3 + O -> H + H2 + CO { A = 3.37E+13 n = .00 E = .00 } G54f: CH3 + OH + M3 -> CH3OH + M3 { A = 4.00E+36 n = -5.92 E = 13.14 Ai= 2.79E+18 ni= -1.43 Ei= 5.57 fcA = 0.588 fctA = 195 fcb = 0.412 fctb = 5900 fcc = 1.0 fctc = 6394 } G55f: CH3 + OH -> T-CH2 + H2O { A = 5.60E+07 n = 1.60 E = 22.68 } G56: CH3 + OH -> H2 + CH2O { A = 8.00E+09 n = .00 E = -7.34 } G57f: CH3 + OH -> S-CH2 + H2O { A = 6.44E+17 n = -1.34 E = 5.93 } # Petersen et al. 2007 G58f: CH3 + O2 -> CH3O + O { A = 1.38E+13 n = .00 E = 127.70 } G59f: CH3 + O2 -> CH2O + OH { A = 5.87E+11 n = .00 E = 57.91 } G60f: CH3 + O2 + M0 -> CH3O2 + M0 { A = 3.82E+31 n = -4.89 E = 14.36 Ai= 1.01E+08 ni= 1.63 Ei= .00 fca = 0.955 fcta = 880.1 fcb = 0.045 fctb = 2.5E+9 fcc = 1 fctc = 1.786E+09 } G61f: CH3O2 + CH3 -> CH3O + CH3O { A = 1.00E+13 n = .00 E = -5.02 } G62 : CH3O2 + CH3O2 -> CH3O + CH3O + O2 { A = 1.40E+16 n = -1.61 E = 7.78 } G63 : CH3O2 + HO2 -> CH3O + OH + O2 { A = 2.47E+11 n = .00 E = -6.57 } G64 : CH3O2 + CH2O -> CH3O + OH + HCO { A = 1.99E+12 n = .00 E = 48.83 } G65f: CH3 + HO2 -> CH3O + OH { A = 1.00E+13 n = .00 E = .00 } G66f: CH3 + HO2 -> CH4 + O2 { A = 3.61E+12 n = .00 E = .00 } G67f: CH3 + H2O2 -> CH4 + HO2 { A = 2.45E+04 n = 2.47 E = 21.67 } G68f: CH3 + C -> C2H2 + H { A = 5.00E+13 n = .00 E = .00 } G69f: CH3 + CH -> C2H3 + H { A = 3.00E+13 n = .00 E = .00 } G70f: CH3 + HCO -> CH4 + CO { A = 2.65E+13 n = .00 E = .00 } G71f: CH3 + CH2O -> CH4 + HCO { A = 3.32E+03 n = 2.81 E = 24.52 } G72f: CH3 + T-CH2 -> C2H4 + H { A = 1.00E+14 n = .00 E = .00 } G73f: CH3 + S-CH2 -> C2H4 + H { A = 1.20E+13 n = .00 E = -2.39 } G74f: 2 CH3 -> C2H5 + H { A = 6.84E+12 n = 0.10 E = 44.35 } # Reactions of CH3O/CH2OH G75f: CH3O + H + M3 -> CH3OH + M3 { A = 4.66E+41 n = -7.44 E = 58.91 Ai= 2.43E+12 ni= .52 Ei= 0.21 fcA = 0.30 fctA = 100 fcb = 0.70 fctb = 90000 fcc = 1.0 fctc = 10000 } G76f: CH3O + H -> CH2OH + H { A = 4.15E+07 n = 1.63 E = 8.05 } G77f: CH3O + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } G78f: CH3O + H -> CH3 + OH { A = 1.50E+12 n = .50 E = -0.46 } G79f: CH3O + H -> S-CH2 + H2O { A = 2.62E+14 n = -0.23 E = 4.48 } G80f: CH3O + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } G81f: CH3O + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } G82f: CH3O + O2 -> CH2O + HO2 { A = 4.28E-13 n = 7.60 E = -14.77 } G83f: CH2OH + H + M3 -> CH3OH + M3 { A = 4.36E+31 n = -4.65 E = 21.26 Ai= 1.06E+12 ni= .50 Ei= 0.36 fcA = 0.400 fctA = 100 fcb = 0.600 fctb = 9000 fcc = 1.0 fctc = 10000 } G84f: CH2OH + H -> CH2O + H2 { A = 2.00E+13 n = .00 E = .00 } G85f: CH2OH + H -> CH3 + OH { A = 1.65E+11 n = .65 E = -1.19 } G86f: CH2OH + H -> S-CH2 + H2O { A = 3.28E+13 n = -0.09 E = 2.55 } G87f: CH2OH + O -> CH2O + OH { A = 1.00E+13 n = .00 E = .00 } G88f: CH2OH + OH -> CH2O + H2O { A = 5.00E+12 n = .00 E = .00 } G89f: CH2OH + O2 -> CH2O + HO2 { A = 1.80E+13 n = .00 E = 3.77 } # Reactions of CH4 G90f: CH4 + H -> CH3 + H2 { A = 6.60E+08 n = 1.62 E = 45.36 } G91f: CH4 + O -> CH3 + OH { A = 1.02E+09 n = 1.50 E = 35.98 } G92f: CH4 + OH -> CH3 + H2O { A = 1.00E+08 n = 1.60 E = 13.05 } G93f: CH4 + CH -> C2H4 + H { A = 6.00E+13 n = .00 E = .00 } G94f: CH4 + T-CH2 -> 2 CH3 { A = 2.46E+06 n = 2.00 E = 34.60 } G95f: CH4 + S-CH2 -> 2 CH3 { A = 1.60E+13 n = .00 E = -2.39 } # Reactions of CH3OH G96f: CH3OH + H -> CH2OH + H2 { A = 1.70E+07 n = 2.10 E = 20.38 } G97f: CH3OH + H -> CH3O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 } G98f: CH3OH + O -> CH2OH + OH { A = 3.88E+05 n = 2.50 E = 12.97 } G99f: CH3OH + O -> CH3O + OH { A = 1.30E+05 n = 2.50 E = 20.92 } G100f: CH3OH + OH -> CH2OH + H2O { A = 1.44E+06 n = 2.00 E = -3.52 } G101f: CH3OH + OH -> CH3O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 } G102f: CH3OH + CH3 -> CH2OH + CH4 { A = 3.00E+07 n = 1.50 E = 41.59 } G103f: CH3OH + CH3 -> CH3O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 } # Reactions of C2H G104f: C2H + H + M3 -> C2H2 + M3 { A = 2.60E+33 n = -4.80 E = 7.95 Ai= 1.00E+17 ni= -1.00 Ei= .00 fcA = 0.3536 fctA = 132 fcb = 0.6464 fctb = 1315 fcc = 1.0 fctc = 5566 } G105f: C2H + O -> CH + CO { A = 5.00E+13 n = .00 E = .00 } G106f: C2H + OH -> H + HCCO { A = 2.00E+13 n = .00 E = .00 } G107f: C2H + O2 -> HCO + CO { A = 1.00E+13 n = .00 E = -3.16 } # New fit to experiment G108f: C2H + H2 -> C2H2 + H { A = 3.31E+06 n = 2.26 E = 3.77 } # Reactions of HCCO G109f: HCCO + H -> S-CH2 + CO { A = 1.00E+14 n = .00 E = .00 } G110f: HCCO + O -> H + 2 CO { A = 1.00E+14 n = .00 E = .00 } # Eiteneer & Frenklach 2003 G111f: HCCO + O2 -> OH + 2 CO { A = 4.20E+10 n = .00 E = 3.57 } G112f: HCCO + CH -> C2H2 + CO { A = 5.00E+13 n = .00 E = .00 } G113f: HCCO + T-CH2 -> C2H3 + CO { A = 3.00E+13 n = .00 E = .00 } G114f: 2 HCCO -> C2H2 + 2 CO { A = 1.00E+13 n = .00 E = .00 } # Reactions of C2H2 # Miller & Klippenstein 2004 G115f: C2H2 + H + M3 -> C2H3 + M3 { A = 6.34E+31 n = -4.66 E = 15.82 Ai= 1.71E+10 ni= 1.27 Ei= 11.33 fcA = 0.2122 fctA =-10212 fcb = 0.00 fctb = 1 fcc = 0.00 fctc = 1 } # Eiteneer & Frenklach 2003 G116f: C2H2 + O -> HCCO + H { A = 8.10E+06 n = 2.00 E = 7.95 } G117f: C2H2 + O -> T-CH2 + CO { A = 1.25E+07 n = 2.00 E = 7.95 } # Tsang & Hampson 1986 # Modified for Collision Limit G118f: C2H + OH -> C2H2 + O { A = 1.81E+13 n = .00 E = .00 } # Senosiain, Klippenstein & Miller 2005 G119f: C2H2 + OH -> C2H + H2O { A = 2.63E+06 n = 2.14 E = 71.38 } G120f: C2H2 + OH -> HCCOH + H { A = 2.41E+06 n = 2.00 E = 53.19 } G121f: C2H2 + OH -> CH2CO + H { A = 7.53E+06 n = 1.55 E = 8.81 } G122f: C2H2 + OH -> CH3 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } # Reactions of CH2CO/HCCOH G123f: CH2CO + H -> HCCO + H2 { A = 5.00E+13 n = .00 E = 33.47 } # Lee & Bozzelli 2002 G124f: CH2CO + H -> CH3 + CO { A = 1.50E+09 n = 1.38 E = 2.57 } G125f: CH2CO + O -> HCCO + OH { A = 1.00E+13 n = .00 E = 33.47 } G126f: CH2CO + O -> T-CH2 + CO2 { A = 1.75E+12 n = .00 E = 5.65 } G127f: CH2CO + OH -> HCCO + H2O { A = 7.50E+12 n = .00 E = 8.37 } G128f: HCCOH + H -> CH2CO + H { A = 1.00E+13 n = .00 E = .00 } # Reactions of C2H3 G129f: C2H3 + H + M3 -> C2H4 + M3 { A = 1.40E+30 n = -3.86 E = 13.89 Ai= 6.08E+12 ni= 0.27 Ei= 1.17 fcA = 0.218 fctA = 207.5 fcb = 0.782 fctb = 2663 fcc = 1.0 fctc = 6095 } G130f: C2H3 + H -> C2H2 + H2 { A = 3.00E+13 n = .00 E = .00 } # Harding, Klippenstein & Georgievskii 2005 G131f: C2H3 + O -> CH2CHO { A = 1.03E+13 n = 0.21 E = -1.79 } G132f: C2H3 + OH -> C2H2 + H2O { A = 5.00E+12 n = .00 E = .00 } G133f: C2H3 + O2 -> C2H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } G134f: C2H3 + O2 -> CH2CHO + O { A = 3.03E+11 n = 0.29 E = 0.05 } G135f: C2H3 + O2 -> HCO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 } # Reactions of CH2CHO # Senosiain, Klippenstein & Miller 2006 G136f: CH2CHO -> CH2CO + H { A = 1.32E+34 n = -6.57 E = 206.93 } G137f: CH2CHO -> CH3 + CO { A = 6.51E+34 n = -6.87 E = 197.46 } # Same as for C2H5 + O G138f: CH2CHO + O -> CH2O + HCO { A = 3.17E+13 n = 0.03 E = -1.65 } G139 : CH2CHO + O2 -> OH + CO + CH2O { A = 1.81E+10 n = .00 E = 0.00 } G140 : CH2CHO + O2 -> OH + 2 HCO { A = 2.35E+10 n = .00 E = 0.00 } G141f: CH2CHO + H -> CH3 + HCO { A = 2.20E+13 n = .00 E = 0.00 } G142f: CH2CHO + H -> CH2CO + H2 { A = 1.10E+13 n = .00 E = 0.00 } G143f: CH2CHO + OH -> H2O + CH2CO { A = 1.20E+13 n = .00 E = 0.00 } G144f: CH2CHO + OH -> HCO + CH2OH { A = 3.01E+13 n = .00 E = 0.00 } # Reactions of CH3CHO # Baulch et al. 2005 - HPL - Backward # Modified for collision limit G145f: CH3 + HCO -> CH3CHO { A = 5.00E+13 n = .00 E = .00 } G146f: CH3CHO + O -> CH2CHO + OH { A = 2.92E+12 n = .00 E = 7.57 } G147f: CH3CHO + H -> CH2CHO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } G148 : CH3CHO + H -> CH3 + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } G149 : CH3CHO + O -> CH3 + CO + OH { A = 2.92E+12 n = .00 E = 7.57 } G150 : CH3CHO + O2 -> CH3 + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 } G151 : CH3CHO + OH -> CH3 + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 } G152 : CH3CHO + HO2 -> CH3 + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 } G153 : CH3CHO + CH3 -> CH3 + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 } # Reactions of C2H4 # Wang 2001 G154f: C2H4 + M6 -> H2C2 + H2 + M6 { A = 7.00E+50 n = -9.31 E = 417.98 Ai= 8.00E+12 ni= .44 Ei= 371.54 fcA = 0.265 fctA = 180 fcb = 0.735 fctb = 1035 fcc = 1.0 fctc = 5417 } # Miller & Klippenstein 2004 G155f: C2H4 + H + M3 -> C2H5 + M3 { A = 2.03E+39 n = -6.64 E = 24.14 Ai= 1.37E+09 ni= 1.46 Ei= 5.67 fcA = 1.569 fctA = 299 fcb =-0.569 fctb =-9147 fcc = 1.0 fctc = 152.4 } # *** NEW *** # Huynh, Panasewicz, Ratkiewicz, Truong 2007 # Closer to the recommendation of Baulch et al. 2005 G156f: C2H4 + H -> C2H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 } # Nguyen, Vereecken, Hou, Nguyen, Peeters 2005 G157f: C2H4 + O -> CH2CHO + H { A = 7.66E+09 n = 0.88 E = 4.77 } G158f: C2H4 + O -> T-CH2 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } G159f: C2H4 + O -> CH3 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } # Senosiain, Klippenstein & Miller 2006 G160f: C2H4 + OH -> C2H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } G161f: C2H4 + OH -> C2H5O { A = 3.75E+36 n = -7.80 E = 29.54 } G162f: C2H4 + CH3 -> C2H3 + CH4 { A = 2.27E+05 n = 2.00 E = 38.49 } G163f: C2H4 + CH3 + M3 -> N-C3H7 + M3 { A = 3.00E+63 n = -14.6 E = 76.02 Ai= 2.55E+06 ni= 1.60 Ei= 23.85 fcA = 0.8106 fctA = 277 fcb = 0.1894 fctb = 8748 fcc = 1.0 fctc = 7891 } # Reactions of C2H5 G164f: C2H5 + H + M3 -> C2H6 + M3 { A = 1.99E+41 n = -7.08 E = 27.97 Ai= 5.21E+17 ni= -0.99 Ei= 6.61 fcA = 0.1578 fctA = 125 fcb = 0.8422 fctb = 2219 fcc = 1.0 fctc = 6882 } G165f: C2H5 + H -> C2H4 + H2 { A = 2.00E+12 n = .00 E = .00 } # Zhu, Xu & Lin 2004 G166f: C2H5 + CH3 -> C2H4 + CH4 { A = 1.18E+04 n = 2.45 E = 12.22 } # Harding, Klippenstein & Georgievskii 2005 G167f: C2H5 + O -> C2H5O { A = 3.17E+13 n = 0.03 E = -1.65 } # Curran 2006 G168f: C2H5O -> CH3 + CH2O { A = 1.32E+20 n = -2.02 E = 86.82 } G169f: C2H5O -> CH3CHO + H { A = 5.45E+15 n = -0.69 E = 93.01 } # Baulch et al. 2005 G170f: C2H5O + O2 -> CH3CHO + HO2 { A = 2.29E+10 n = .00 E = 3.66 } # Miller, Klippenstein & Robertson 2000 G171f: C2H5 + O2 -> C2H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } # Oehlschlaeger et al. 2005 G172f: C3H8 + M3 -> C2H5 + CH3 + M3 { A = 5.64E+74 n =-15.74 E = 413.04 Ai= 1.29E+37 ni= -5.84 Ei= 407.47 fcA = 0.69 fctA = 50 fcb = 0.31 fctb = 3000 fcc = 1.0 fctc = 9000 } # Reactions of C2H6 # Oehlschlaeger et al. 2005 G173f: C2H6 + M3 -> 2 CH3 + M3 { A = 3.72E+65 n =-13.14 E = 425.01 Ai= 1.88E+50 ni= -9.72 Ei= 449.12 fcA = 0.61 fctA = 100 fcb = 0.39 fctb = 1900 fcc = 1.0 fctc = 6000 } # Chakraborty, Zhao, Lin, & Truhlar 2006 # Fit 500-2000K G174f: C2H6 + H -> C2H5 + H2 { A = 1.70E+05 n = 2.70 E = 24.02 } # *** NEW *** # Huynh, Zhang, Truong 2008 G175f: C2H6 + O -> C2H5 + OH { A = 3.17E+01 n = 3.80 E = 13.10 } # Krasnoperov & Michael 2004 G176f: C2H6 + OH -> C2H5 + H2O { A = 1.61E+06 n = 2.22 E = 3.10 } G177f: C2H6 + S-CH2 -> C2H5 + CH3 { A = 4.00E+13 n = .00 E = -2.30 } # Baulch et al. 2005 G178f: C2H6 + CH3 -> C2H5 + CH4 { A = 8.43E+14 n = .00 E = 93.12 } # Reactions of N-C3H7 # From C2H5 + O G179f: N-C3H7 + O -> C2H5 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } G180f: N-C3H7 + H + M3 -> C3H8 + M3 { A = 4.42E+61 n =-13.55 E = 47.52 Ai= 3.61E+13 ni= .00 Ei= .00 fcA = 0.685 fctA = 369 fcb = 0.315 fctb = 3285 fcc = 1.0 fctc = 6667 } # Tsang 1988 G181f: N-C3H7 + OH -> C3H6 + H2O { A = 2.41E+13 n = .00 E = .00 } # Knyazev & Slagle 2001 - Total rate # Shafir, Slagle & Knyazev 2003 - Branching ratio G182f: N-C3H7 + CH3 -> C3H6 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } # NC7 mechanism from LLNL - HPL # Davis, Law & Wang 1999 - Troe Form G183f: C3H6 + H + M3 -> N-C3H7 + M3 { A = 6.26E+38 n = -6.66 E = 29.29 Ai= 3.06E+14 ni= -0.37 Ei= 16.87 fcA = 0.0 fctA = 1000 fcb = 1.0 fctb = 1310 fcc = 1.0 fctc = 48097 } # DeSain, Miller, Klippenstein & Taatjes 2003 G184f: N-C3H7 + O2 -> C3H6 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } # Reactions of C3H8 # *** NEW *** # Zhang & Truong 2003 G185f: C3H8 + H -> N-C3H7 + H2 { A = 5.80E-02 n = 4.71 E = 25.99 } # *** NEW *** # Huynh, Zhang, Truong 2008 G186f: C3H8 + O -> N-C3H7 + OH { A = 2.35E+00 n = 4.09 E = 10.65 } # *** NEW *** # Huynh, Ratkiewicz, Truong 2006 G187f: C3H8 + OH -> N-C3H7 + H2O { A = 5.36E+06 n = 2.01 E = 1.53 } G188f: C3H8 + CH3 -> N-C3H7 + CH4 { A = 9.03E-01 n = 3.65 E = 29.93 } # Saxena, Peters & Williams 2007 G189f: C3H8 + HO2 -> N-C3H7 + H2O2 { A = 9.64E+03 n = 2.60 E = 58.20 } #=========================================================================# # # # C1, C2, and C3 chemistry taken from # # # # "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" # # B. Eiteneer and M. Frenklach # # Int. J. Chem. Kinet. 35, 391:414 (2003) # # # #=========================================================================# # Reactions of C2H2 # Laskin & Wang 1999 R001f: C2H2 + M6 -> H2C2 + M6 { A = 2.45E+15 n = -0.64 E = 207.94 } R002f: H2C2 + O2 -> T-CH2 + CO2 { A = 3.30E+12 n = .00 E = .00 } R003f: H2C2 + O2 -> 2 HCO { A = 1.00E+13 n = .00 E = .00 } # Yu & Muckerman 2005 # Rate at T=1000K R004f: C2H2 + S-CH2 -> C3H3 + H { A = 1.90E+14 n = .00 E = .00 } # Miller, Senosiain, Klippenstein, Georgievskii 2008 # Refitted 800K-2500K # Almost pressure indep => Rate 1bar R005f: P-C3H4 + H -> C2H2 + CH3 { A = 3.46E+12 n = 0.44 E = 22.86 } R006f: A-C3H4 + H -> C2H2 + CH3 { A = 8.95E+13 n = -0.02 E = 47.07 } # P=1bar R007f: C2H2 + CH3 -> S-C3H5 { A = 7.45E+43 n =-10.13 E = 77.50 } # P=10bar #007f: C2H2 + CH3 -> S-C3H5 { A = 2.23E+43 n = -9.62 E = 84.46 } # Ceursters, Nguyen, Peeters, Nguyen 2000 R008f: C2H2 + C2H -> N-C4H3 { A = 7.80E+13 n = .00 E = .00 } R009f: C2H2 + HCCO -> C3H3 + CO { A = 1.00E+11 n = .00 E = 12.55 } # Reactions of C2H3 R010f: C2H3 + H2O2 -> C2H4 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } R011f: C2H3 + HCO -> C2H4 + CO { A = 9.00E+13 n = .00 E = .00 } R012f: C2H3 + HCO -> C2H3CHO { A = 1.80E+13 n = .00 E = .00 } # Stoliarov et al. 2002 # Indep of pressure R013f: C2H3 + CH3 -> C2H2 + CH4 { A = 9.03E+12 n = .00 E = -3.20 } # Rates fitted at 1.33 bar - 500K to 2400K R014f: C3H6 -> C2H3 + CH3 { A = 4.04E+42 n = -7.67 E = 467.90 } R015f: C2H3 + CH3 -> A-C3H5 + H { A = 1.93E+18 n = -1.25 E = 32.09 } # Harding, Klippenstein, & Georgievskii 2007 # -> High pressure limit # Stoliarov et al. 2002 # -> Fall-off at 1.33bar - 900K to 3000K R016f: A-C3H5 + H -> C3H6 { A = 5.93E+54 n =-11.76 E = 98.53 } # Reaction of C2H R017f: C2H + CH3 -> C3H3 + H { A = 2.41E+13 n = .00 E = .00 } # Reactions of C2O R018f: C2O + H -> CH + CO { A = 5.00E+13 n = .00 E = .00 } R019f: C2O + O -> CO + CO { A = 5.00E+13 n = .00 E = .00 } R020f: C2O + OH -> H + CO + CO { A = 2.00E+13 n = .00 E = .00 } R021f: C2O + O2 -> O + CO + CO { A = 2.00E+13 n = .00 E = .00 } # Reactions of HCCO R022f: HCCO + CH3 -> C2H4 + CO { A = 5.00E+13 n = .00 E = .00 } R023f: HCCO + OH -> C2O + H2O { A = 3.00E+13 n = .00 E = .00 } R024f: HCCO + OH -> 2 HCO { A = 1.00E+13 n = .00 E = .00 } # Reactions of CH2CO R025f: CH2CO + OH -> CH2OH + CO { A = 5.00E+12 n = .00 E = .00 } R026f: CH2CO + T-CH2 -> C2H4 + CO { A = 1.00E+12 n = .00 E = .00 } R027f: CH2CO + T-CH2 -> HCCO + CH3 { A = 3.60E+13 n = .00 E = 46.02 } # Woods & Haynes 1994 R028f: CH2CO + CH3 -> C2H5 + CO { A = 9.00E+10 n = .00 E = .00 } R029f: CH2CO + CH3 -> HCCO + CH4 { A = 7.50E+12 n = .00 E = 54.39 } # Reactions of CH2CHO R030f: CH2CHO + CH3 -> C2H5 + HCO { A = 4.90E+14 n = -0.50 E = .00 } # Reactions of C2H4 R031f: C2H4 + C2H -> C4H4 + H { A = 1.20E+13 n = .00 E = .00 } R032f: C2H4 + O2 -> C2H3 + HO2 { A = 4.22E+13 n = .00 E = 259.83 } # Wang 2001 R033 : C2H4 + O2 -> CH3 + CO2 + H { A = 4.90E+12 n = 0.42 E = 317.15 } # Reactions of C2H5 R034f: C2H5 + HCO -> C2H6 + CO { A = 1.20E+14 n = .00 E = .00 } R035f: C2H5 + HO2 -> C2H6 + O2 { A = 3.00E+11 n = .00 E = .00 } R036f: C2H5 + HO2 -> C2H4 + H2O2 { A = 3.00E+11 n = .00 E = .00 } # Ludwig et al. .2006 R037f: C2H5 + HO2 -> C2H5O + OH { A = 3.10E+13 n = .00 E = .00 } # Carstensen & Dean 2005 R038f: C2H6 + HO2 -> C2H5 + H2O2 { A = 2.61E+02 n = 3.37 E = 66.58 } # Reactions of C3H2 R039f: C3H2 + O -> C3H2O { A = 1.36E+14 n = .00 E = .00 } R040f: C3H2 + OH -> C2H2 + HCO { A = 1.00E+13 n = .00 E = .00 } R041f: C3H2 + O2 -> HCCO + CO + H { A = 1.25E+11 n = .00 E = 4.18 } R042f: C3H2 + CH -> C4H2 + H { A = 5.00E+13 n = .00 E = .00 } R043f: C3H2 + T-CH2 -> N-C4H3 + H { A = 5.00E+13 n = .00 E = .00 } R044f: C3H2 + CH3 -> C4H4 + H { A = 5.00E+12 n = .00 E = .00 } R045f: C3H2 + HCCO -> N-C4H3 + CO { A = 1.00E+13 n = .00 E = .00 } # *** NEW *** # Reactions of C3H2O # Estimated R046f: C2H + HCO -> C3H2O { A = 5.00E+13 n = .00 E = .00 } # From P-C3H4 + H R200f: C3H2O + H -> C2H2 + HCO { A = 3.46E+12 n = 0.44 E = 22.86 } # Taken from CH3CHO R047 : C3H2O + H -> C2H + CO + H2 { A = 2.05E+09 n = 1.16 E = 10.06 } R048 : C3H2O + O -> C2H + CO + OH { A = 2.92E+12 n = .00 E = 7.57 } R049 : C3H2O + O2 -> C2H + CO + HO2 { A = 3.01E+13 n = .00 E = 163.80 } R050 : C3H2O + OH -> C2H + CO + H2O { A = 2.34E+10 n = .73 E = -4.66 } R051 : C3H2O + HO2 -> C2H + CO + H2O2 { A = 3.01E+12 n = .00 E = 49.89 } R052 : C3H2O + CH3 -> C2H + CO + CH4 { A = 2.72E+06 n = 1.77 E = 24.77 } # Reactions of C3H3 # 2x rate for C2H3+H R053f: C3H2 + H + M3 -> C3H3 + M3 { A = 2.80E+30 n = -3.86 E = 13.89 Ai= 1.02E+13 ni= .27 Ei= 1.17 fcA = 0.218 fctA = 207.5 fcb = 0.782 fctb = 2663 fcc = 1.0 fctc = 6095 } # Miller & Klippenstein 2003 (1bar) # P=1bar R054f: C3H3 + H -> C3H2 + H2 { A = 1.10E+10 n = 1.13 E = 58.28 } R055f: C3H3 + H -> P-C3H4 { A = 7.94E+29 n = -5.06 E = 20.34 } R056f: C3H3 + H -> A-C3H4 { A = 3.16E+29 n = -5.00 E = 19.71 } # P=10bar #054f: C3H3 + H -> C3H2 + H2 { A = 3.31E+13 n = 0.20 E = 73.55 } #055f: C3H3 + H -> P-C3H4 { A = 1.07E+24 n = -3.15 E = 13.64 } #056f: C3H3 + H -> A-C3H4 { A = 8.71E+23 n = -3.20 E = 13.62 } # Adapted from C2H2 + OH R057f: C3H3 + OH -> C2H3CHO { A = 7.53E+06 n = 1.55 E = 8.81 } R058f: C3H3 + OH -> C2H4 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } # 1/2 rate for C2H4+OH R059f: C3H3 + OH -> C3H2 + H2O { A = 1.13E+05 n = 2.28 E = 10.32 } R060f: C3H3 + OH -> CH2O + C2H2 { A = 1.88E+36 n = -7.80 E = 29.54 } # *** UPDATED *** # Lee, Nam & Choi 2006 # Kwon, Nam, Youn, Joo, Lee, & Choi 2006 # Slagle, Gmurczyk, Batt & Gutman 1991 R061f: C3H3 + O -> C3H2O + H { A = 1.38E+14 n = .00 E = .00 } # Hahn, Klippenstein, Miller 2001 R062f: C3H3 + O2 -> CH2CO + HCO { A = 1.70E+05 n = 1.70 E = 6.28 } R063f: C3H3 + HO2 -> OH + CO + C2H3 { A = 8.00E+11 n = .00 E = .00 } # Wang 2001 R064f: C3H3 + HO2 -> A-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 } R065f: C3H3 + HO2 -> P-C3H4 + O2 { A = 3.00E+11 n = .00 E = .00 } R066f: P-C3H4 + O2 -> CH3 + HCO + CO { A = 4.00E+14 n = .00 E = 175.43 } R067f: C3H3 + HCO -> A-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 } R068f: C3H3 + HCO -> P-C3H4 + CO { A = 2.50E+13 n = .00 E = .00 } R069f: C3H3 + CH -> I-C4H3 + H { A = 5.00E+13 n = .00 E = .00 } # Miller, Melius 1992 R070f: C3H3 + T-CH2 -> C4H4 + H { A = 5.00E+13 n = .00 E = .00 } # Reactions of C3H4 # Miller & Klippenstein 2003 (1bar) # P=1bar R071f: A-C3H4 -> P-C3H4 { A = 7.76E+39 n = -7.80 E = 328.22 } # P=10bar #071f: A-C3H4 -> P-C3H4 { A = 4.79E+48 n =-10.00 E = 371.06 } # Miller, Senosiain, Klippenstein, Georgievskii 2008 # Refitted 800K-2500K # Almost pressure indep => Rate 1bar R073f: A-C3H4 + H -> P-C3H4 + H { A = 2.47E+15 n = -0.33 E = 26.93 } # P=1bar R074f: A-C3H4 + H -> A-C3H5 { A = 2.01E+49 n =-10.77 E = 82.10 } R075f: A-C3H4 + H -> T-C3H5 { A = 6.70E+42 n =-12.46 E = 68.45 } R076f: P-C3H4 + H -> T-C3H5 { A = 8.83E+52 n =-12.36 E = 68.81 } R077f: P-C3H4 + H -> S-C3H5 { A = 1.53E+49 n =-11.97 E = 59.18 } # P=10bar #074f: A-C3H4 + H -> A-C3H5 { A = 2.59E+45 n = -9.37 E = 83.83 } #075f: A-C3H4 + H -> T-C3H5 { A = 1.24E+51 n =-11.59 E = 73.98 } #076f: P-C3H4 + H -> T-C3H5 { A = 1.04E+51 n =-11.46 E = 73.95 } #077f: P-C3H4 + H -> S-C3H5 { A = 1.92E+50 n =-11.81 E = 69.83 } # 1/2 the rate for C2H6 R078f: P-C3H4 + H -> C3H3 + H2 { A = 8.50E+04 n = 2.70 E = 24.02 } R079f: P-C3H4 + O -> C3H3 + OH { A = 4.49E+07 n = 1.92 E = 23.81 } R080f: P-C3H4 + OH -> C3H3 + H2O { A = 8.05E+05 n = 2.22 E = 3.10 } R081f: P-C3H4 + CH3 -> C3H3 + CH4 { A = 4.22E+14 n = .00 E = 93.12 } R082f: P-C3H4 + HO2 -> C3H3 + H2O2 { A = 1.30E+02 n = 3.37 E = 66.58 } # Same as for C2H4 R083f: A-C3H4 + H -> C3H3 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } R084f: A-C3H4 + OH -> C3H3 + H2O { A = 1.31E-01 n = 4.20 E = -3.60 } R085f: A-C3H4 + CH3 -> C3H3 + CH4 { A = 2.27E+05 n = 2.00 E = 38.49 } R086f: A-C3H4 + HO2 -> C3H3 + H2O2 { A = 9.76E+10 n = 0.12 E = 97.78 } # Nguyen, Peeters & Vereecken 2006 # Total rate assigned R087f: A-C3H4 + O -> CH2CO + T-CH2 { A = 9.63E+06 n = 2.05 E = 0.75 } # Adapted from C2H2+O # 1/2 of the rate R088f: P-C3H4 + O -> HCCO + CH3 { A = 4.05E+06 n = 2.00 E = 7.95 } R089f: P-C3H4 + O -> C2H4 + CO { A = 6.25E+06 n = 2.00 E = 7.95 } R090f: A-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } R091f: P-C3H4 + C2H -> C2H2 + C3H3 { A = 1.00E+13 n = .00 E = .00 } # From C2H2 + OH R092f: P-C3H4 + OH -> HCCOH + CH3 { A = 2.41E+06 n = 2.00 E = 53.19 } R093f: P-C3H4 + OH -> CH2CO + CH3 { A = 7.53E+06 n = 1.55 E = 8.81 } R094f: P-C3H4 + OH -> C2H5 + CO { A = 1.28E+09 n = 0.73 E = 10.79 } # Reactions of C2H3CHO # Baulch et al. 2005 - adapted from CH3CHO R095 : C2H3CHO + H -> C2H3 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 } R096 : C2H3CHO + O -> C2H3 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 } R097 : C2H3CHO + OH -> C2H3 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 } R098 : C2H3CHO + HO2 -> C2H3 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 } R099 : C2H3CHO + CH3 -> C2H3 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 } # Reactions of C3H5 # Davis, Law, Wang 1999 (1bar) R100f: A-C3H5 -> T-C3H5 { A = 7.06E+56 n =-14.08 E = 317.43 } R101f: A-C3H5 -> S-C3H5 { A = 5.00E+51 n =-13.02 E = 306.69 } R102f: T-C3H5 -> S-C3H5 { A = 1.50E+48 n =-12.71 E = 225.52 } # Klippenstein, Harding, Georgievskii, Miller 2008 # Fitted 400K-2500K R103f: A-C3H5 + H -> A-C3H4 + H2 { A = 9.56E+03 n = 2.80 E = 13.77 } # Tsang 1991 R104f: A-C3H5 + OH -> A-C3H4 + H2O { A = 6.03E+12 n = .00 E = .00 } R105f: A-C3H5 + CH3 -> A-C3H4 + CH4 { A = 4.86E+11 n = -0.32 E = -0.55 } R106f: A-C3H5 + C2H3 -> A-C3H4 + C2H4 { A = 2.41E+12 n = .00 E = .00 } R107f: A-C3H5 + C2H5 -> A-C3H4 + C2H6 { A = 9.64E+11 n = .00 E = -0.55 } # NC7 mechanism from LLNL R108f: A-C3H5 + A-C3H5 -> A-C3H4 + C3H6 { A = 1.00E+12 n = .00 E = .00 } # *** CORRECTED *** # Lee & Bozzelli 2005 R109f: A-C3H5 + O2 -> A-C3H4 + HO2 { A = 2.06E+04 n = 2.19 E = 73.60 } R110f: A-C3H5 + O2 -> C2H3CHO + OH { A = 3.36E+05 n = 1.81 E = 80.29 } R111 : A-C3H5 + O2 -> C2H2 + CH2O + OH { A = 9.71E+20 n = -2.70 E = 104.52 } R112f: A-C3H5 + O2 -> CH2CHO + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 } # From C2H5+O R113f: A-C3H5 + O -> C3H5O { A = 3.17E+13 n = 0.03 E = -1.65 } R114f: A-C3H5 + OH -> C2H3CHO + H2 { A = 4.20E+32 n = -5.16 E = 126.05 } R115f: A-C3H5 + HCO -> C3H6 + CO { A = 6.00E+13 n = .00 E = .00 } R116f: A-C3H5 + HO2 -> C3H6 + O2 { A = 2.66E+12 n = .00 E = .00 } # Same as for A1CH2+HO2 R117f: A-C3H5 + HO2 -> C3H5O + OH { A = 1.06E+16 n = -0.94 E = 10.56 } # NC7 mechanism from LLNL R118f: A-C3H5 + CH3O2 -> C3H5O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of T-C3H5 R119f: T-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } R120f: T-C3H5 + O -> CH3 + CH2CO { A = 6.00E+13 n = .00 E = .00 } R121 : T-C3H5 + OH -> CH3 + CH2CO + H { A = 5.00E+12 n = .00 E = .00 } R122f: T-C3H5 + HO2 -> CH3 + CH2CO + OH { A = 2.00E+13 n = .00 E = .00 } R123f: T-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } R124f: T-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } # Reactions of S-C3H5 R125f: S-C3H5 + H -> P-C3H4 + H2 { A = 3.34E+12 n = .00 E = .00 } R126f: S-C3H5 + O -> C2H4 + HCO { A = 6.00E+13 n = .00 E = .00 } R127 : S-C3H5 + OH -> C2H4 + HCO + H { A = 5.00E+12 n = .00 E = .00 } R128f: S-C3H5 + HO2 -> C2H4 + HCO + OH { A = 2.00E+13 n = .00 E = .00 } R129f: S-C3H5 + HCO -> C3H6 + CO { A = 9.00E+13 n = .00 E = .00 } R130f: S-C3H5 + CH3 -> P-C3H4 + CH4 { A = 1.00E+11 n = .00 E = .00 } # Adapted from C2H3+O2 R131f: T-C3H5 + O2 -> P-C3H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } R132f: S-C3H5 + O2 -> P-C3H4 + HO2 { A = 0.67E+06 n = 1.61 E = -1.61 } R133 : T-C3H5 + O2 -> CH2CO + CH3 + O { A = 3.03E+11 n = 0.29 E = 0.05 } R134 : S-C3H5 + O2 -> C2H3CHO + H + O { A = 3.03E+11 n = 0.29 E = 0.05 } R135 : T-C3H5 + O2 -> CH3 + CO + CH2O { A = 4.58E+16 n = -1.39 E = 4.25 } R136f: S-C3H5 + O2 -> CH3CHO + HCO { A = 4.58E+16 n = -1.39 E = 4.25 } # Adapted from C2H5+O2 R137f: T-C3H5 + O2 -> A-C3H4 + HO2 { A = 1.92E+07 n = 1.02 E = -8.51 } # Reactions of C3H5O # NC7 path from LLNL R138 : C3H5O + O2 -> C2H3CHO + HO2 { A = 1.00E+12 n = .00 E = 25.10 } R139f: C3H5O -> C2H3CHO + H { A = 1.00E+14 n = .00 E = 121.75 } R140 : C3H5O -> C2H3 + CH2O { A = 2.03E+12 n = 0.09 E = 98.58 } # Reactions of C3H6 R141f: C3H6 + H -> C2H4 + CH3 { A = 8.00E+21 n = -2.39 E = 46.78 } R142f: C3H6 + O -> CH2CHO + CH3 { A = 1.20E+08 n = 1.60 E = 1.37 } R143f: C3H6 + O -> C2H5 + HCO { A = 3.50E+07 n = 1.60 E = -4.07 } # Rate from C3H8 + X (x0.5) R144f: C3H6 + H -> A-C3H5 + H2 { A = 6.60E+05 n = 2.54 E = 28.27 } R145f: C3H6 + O -> A-C3H5 + OH { A = 9.65E+04 n = 2.68 E = 15.55 } R146f: C3H6 + OH -> A-C3H5 + H2O { A = 2.00E+08 n = 1.46 E = 2.25 } R147f: C3H6 + HO2 -> A-C3H5 + H2O2 { A = 9.60E+03 n = 2.60 E = 58.20 } R148f: C3H6 + CH3 -> A-C3H5 + CH4 { A = 4.52E-01 n = 3.65 E = 29.93 } R149f: C3H6 + H -> T-C3H5 + H2 { A = 4.00E+05 n = 2.50 E = 40.96 } R150f: C3H6 + O -> T-C3H5 + OH { A = 6.00E+10 n = 0.70 E = 31.92 } R151f: C3H6 + OH -> T-C3H5 + H2O { A = 1.10E+06 n = 2.00 E = 6.07 } R152f: C3H6 + CH3 -> T-C3H5 + CH4 { A = 8.40E-01 n = 3.50 E = 48.79 } # From C2H4 # 1/2 of the rates R153f: C3H6 + H -> S-C3H5 + H2 { A = 6.65E+05 n = 2.53 E = 51.21 } R154f: C3H6 + O -> S-C3H5 + OH { A = 1.21E+11 n = 0.70 E = 37.49 } R155f: C3H6 + OH -> S-C3H5 + H2O { A = 6.55E-02 n = 4.20 E = -3.60 } R156f: C3H6 + CH3 -> S-C3H5 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 } #==========================================================================# # # # Diacetylene Chemistry # # # # "Shock-Tube and Modeling Study of Diacetylene Pyrolysis and Oxidation" # # Y. Hidaka, Y. Henmi, T. Ohonishi & T. Okuno # # Combustion and Flame 130:62-82 (2002) # # # #==========================================================================# # Reactions of C4H # From C2H H01f: C4H + O2 -> C2H + 2 CO { A = 1.00E+13 n = .00 E = -3.16 } # Reactions of C4H2 # *** UPDATED *** # Adapted from C2H2 H02f: C4H + H -> C4H2 { A = 6.00E+13 n = .00 E = .00 } H03f: C4H2 + H -> C4H + H2 { A = 3.20E+09 n = 1.80 E = 125.97 } H04f: C4H2 + H2 -> C4H4 { A = 4.00E+14 n = .00 E = 225.52 } H05 : C4H2 + C4H2 -> C8H2 + H + H { A = 1.51E+14 n = .00 E = 234.30 } H06f: C4H2 + C4H2 -> C8H2 + H2 { A = 1.51E+13 n = .00 E = 178.66 } H07f: C4H2 + O2 -> HCCO + HCCO { A = 9.56E+12 n = .00 E = 130.12 } # From C2H2 - Recombined H08f: C4H2 + O -> C3H2 + CO { A = 2.06E+07 n = 2.00 E = 7.95 } # Klippenstein & Miller 2005 # Refitted H09f: C4H2 + H + M3 -> I-C4H3 + M3 { Ai= 4.31E+10 ni= 1.16 Ei= 7.33 A = 2.30E+45 n = -8.10 E = 10.49 fcA = 0.0748 fctA = -4216 fcB = 0.0 fctB = 1 fcc = 0.0 fctc = 1 } H10f: C4H2 + H -> N-C4H3 { A = 1.37E+39 n = -7.87 E = 64.61 } # Senosiain, Klippenstein & Miller 2007 # Lumping: C4H2O+H = C3H3+CO H11f: C4H2 + OH -> C4H + H2O { A = 9.15E+09 n = 1.03 E = 90.99 } H12f: C4H2 + OH -> C3H3 + CO { A = 3.30E+12 n = -0.25 E = 9.94 } # Reactions of C4H3 # Wang & Frenklach 1994 ?? H13f: N-C4H3 -> I-C4H3 { A = 4.10E+43 n = -9.50 E = 221.75 } H14f: N-C4H3 + H -> I-C4H3 + H { A = 2.50E+20 n = -1.67 E = 45.19 } H15f: N-C4H3 + H -> C4H4 { A = 2.00E+47 n =-10.26 E = 54.68 } H16f: I-C4H3 + H -> C4H4 { A = 3.40E+43 n = -9.01 E = 50.71 } H17f: N-C4H3 + H -> C2H2 + C2H2 { A = 6.30E+25 n = -3.34 E = 41.88 } H18f: I-C4H3 + H -> C2H2 + C2H2 { A = 2.80E+23 n = -2.55 E = 45.10 } # From C2H3+X H19f: N-C4H3 + H -> C4H2 + H2 { A = 1.50E+13 n = .00 E = .00 } H20f: I-C4H3 + H -> C4H2 + H2 { A = 3.00E+13 n = .00 E = .00 } H21f: N-C4H3 + OH -> C4H2 + H2O { A = 2.50E+12 n = .00 E = .00 } H22f: I-C4H3 + OH -> C4H2 + H2O { A = 5.00E+12 n = .00 E = .00 } H23f: N-C4H3 + O2 -> C4H2 + HO2 { A = 6.70E+05 n = 1.61 E = -1.61 } H24f: I-C4H3 + O2 -> C4H2 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } H25f: I-C4H3 + O -> CH2CO + C2H { A = 2.00E+13 n = .00 E = .00 } H26f: I-C4H3 + O2 -> HCCO + CH2CO { A = 1.63E+11 n = .00 E = -7.53 } # From C3H3 + O2 H27f: I-C4H3 + O2 -> HCO + C2H2 + CO { A = 1.70E+05 n = 1.70 E = 6.28 } # Reactions of C4H4 # From C2H4+X H28f: C4H4 + H -> N-C4H3 + H2 { A = 1.27E+05 n = 2.75 E = 48.74 } H29f: C4H4 + H -> I-C4H3 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 } H30f: C4H4 + OH -> N-C4H3 + H2O { A = 6.55E-02 n = 4.20 E = -3.60 } H31f: C4H4 + OH -> I-C4H3 + H2O { A = 3.28E-02 n = 4.20 E = -3.60 } H32f: C4H4 + CH3 -> N-C4H3 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 } H33f: C4H4 + CH3 -> I-C4H3 + CH4 { A = 5.68E+04 n = 2.00 E = 38.49 } # From C2H2 (x1/2) H34f: C4H4 + O -> A-C3H4 + CO { A = 6.25E+06 n = 2.00 E = 7.95 } # From C2H4 (x1/2) H35f: C4H4 + O -> C3H2 + CH2O { A = 3.58E+04 n = 2.47 E = 3.89 } H36f: C4H4 + O -> C3H3 + HCO { A = 1.95E+08 n = 1.36 E = 3.71 } # Reactions of C6H2 & C8H2 # Ceursters, Nguyen, Peeters, Nguyen 2000 H37f: C4H2 + C2H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } H38f: C2H2 + C4H -> C6H2 + H { A = 7.80E+13 n = .00 E = .00 } H39f: C6H2 + C2H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } H40f: C4H2 + C4H -> C8H2 + H { A = 7.80E+13 n = .00 E = .00 } #==========================================================================# # # # Butadiene Chemistry # # # # "Detailed kinetic modelling of butadiene Oxidation at high temperatures" # # A. Laskin, H. Wang, C. Law. # # Int. J. Chem. Kinet. 2000. 32-589 # # # #==========================================================================# B00f: H2C2 + C2H4 -> C4H6 { A = 1.00E+12 n = .00 E = .00 } # *** UPDATED *** # From C2H2 + CH2 B01f: H2C2 + C2H2 -> C4H4 { A = 1.90E+14 n = .00 E = .00 } # Miller, Klippenstein & Robertson 2000 B02f: C2H3 + C2H2 -> N-C4H5 { A = 1.32E+12 n = 0.16 E = 34.78 } # Bauclh et al. 2005 # Full rate to addition B04f: 2 C2H3 -> C4H6 { A = 8.43E+13 n = .00 E = .00 } # Wang & Frenklach 1997 B05f: 2 C2H3 -> I-C4H5 + H { A = 1.20E+22 n = -2.44 E = 57.13 } B06f: 2 C2H3 -> N-C4H5 + H { A = 2.40E+20 n = -2.04 E = 64.28 } B07f: 2 C2H3 -> C2H2 + C2H4 { A = 9.60E+11 n = .00 E = .00 } B08f: C3H3 + CH3 + M3 -> C4H6 + M3 { A = 2.60E+57 n =-11.94 E = 40.89 Ai= 1.50E+12 ni= .00 Ei= .00 fcA = 0.825 fctA = 1340.6 fcb = 0.175 fctb = 60000 fcc = 1.0 fctc = 9769.8 } B09f: C3H6 + C2H3 -> C4H6 + CH3 { A = 7.23E+11 n = .00 E = 20.92 } # Wang & Frenklach 1997 B10f: C4H6 -> I-C4H5 + H { A = 5.70E+36 n = -6.27 E = 470.09 } B11f: C4H6 -> N-C4H5 + H { A = 5.30E+44 n = -8.62 E = 517.18 } B12f: C4H6 -> C4H4 + H2 { A = 2.50E+15 n = .00 E = 396.22 } # Lumping species 12-C4H6 into C4H6 B14f: P-C3H4 + CH3 -> C4H6 + H { A = 8.94E+07 n = 1.14 E = 51.80 } B15f: A-C3H4 + CH3 -> C4H6 + H { A = 2.83E+08 n = 1.06 E = 46.70 } B16f: C4H6 + H -> N-C4H5 + H2 { A = 1.33E+06 n = 2.53 E = 51.21 } B17f: C4H6 + H -> I-C4H5 + H2 { A = 6.65E+05 n = 2.53 E = 38.66 } # Estimated from backward reaction B18f: N-C4H5 + OH -> C4H6 + O { A = 2.20E+11 n = .00 E = .00 } B19f: C4H6 + O -> I-C4H5 + OH { A = 7.50E+06 n = 1.90 E = 15.65 } B20f: C4H6 + OH -> N-C4H5 + H2O { A = 6.20E+06 n = 2.00 E = 14.35 } B21f: C4H6 + OH -> I-C4H5 + H2O { A = 3.10E+06 n = 2.00 E = 1.80 } B22f: C4H6 + CH3 -> N-C4H5 + CH4 { A = 2.00E+14 n = .00 E = 95.54 } B23f: C4H6 + CH3 -> I-C4H5 + CH4 { A = 1.00E+14 n = .00 E = 82.84 } B24f: C4H6 + C2H3 -> N-C4H5 + C2H4 { A = 5.00E+13 n = .00 E = 95.54 } B25f: C4H6 + C2H3 -> I-C4H5 + C2H4 { A = 2.50E+13 n = .00 E = 82.84 } # From C2H4 + O B28 : C4H6 + O -> A-C3H5 + CO + H { A = 7.66E+09 n = 0.88 E = 4.77 } B29f: C4H6 + O -> P-C3H4 + CH2O { A = 7.15E+04 n = 2.47 E = 3.89 } B30f: C4H6 + O -> A-C3H5 + HCO { A = 3.89E+08 n = 1.36 E = 3.71 } # From C2H4 + OH B31f: C4H6 + OH -> A-C3H5 + CH2O { A = 3.75E+36 n = -7.80 E = 29.54 } # Wang & Frenklach 1994 B32f: C4H4 + H -> N-C4H5 { A = 1.30E+51 n =-11.92 E = 69.04 } B33f: C4H4 + H -> I-C4H5 { A = 4.90E+51 n =-11.92 E = 74.06 } # Wang & Frenklach 1994 B34f: N-C4H5 -> I-C4H5 { A = 1.50E+67 n =-16.89 E = 247.30 } # Wang & Frenklach 1997 B35f: N-C4H5 + H -> I-C4H5 + H { A = 3.10E+26 n = -3.35 E = 72.90 } B36f: N-C4H5 + H -> C4H4 + H2 { A = 1.50E+13 n = .00 E = .00 } B37f: N-C4H5 + OH -> C4H4 + H2O { A = 2.00E+12 n = .00 E = .00 } B38f: N-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 } B39f: N-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } B40f: N-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 } # From C2H3 + O B99f: N-C4H5 + O -> A-C3H5 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } # From C2H3 + O2 B41f: N-C4H5 + O2 -> C4H4 + HO2 { A = 1.34E+06 n = 1.61 E = -1.61 } B42 : N-C4H5 + O2 -> A-C3H5 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 } B43f: N-C4H5 + O2 -> HCO + C2H3CHO { A = 4.58E+16 n = -1.39 E = 4.25 } B44f: I-C4H5 + H -> C4H4 + H2 { A = 3.00E+13 n = .00 E = .00 } B45f: I-C4H5 + H -> C3H3 + CH3 { A = 2.00E+13 n = .00 E = 8.37 } B46f: I-C4H5 + OH -> C4H4 + H2O { A = 4.00E+12 n = .00 E = .00 } B47f: I-C4H5 + HCO -> C4H6 + CO { A = 5.00E+12 n = .00 E = .00 } B48f: I-C4H5 + HO2 -> C4H6 + O2 { A = 6.00E+11 n = .00 E = .00 } B49f: I-C4H5 + H2O2 -> C4H6 + HO2 { A = 1.21E+10 n = .00 E = -2.49 } B50f: I-C4H5 + O2 -> CH2CO + CH2CHO { A = 2.16E+10 n = .00 E = 10.46 } # From C2H5 + O B51f: I-C4H5 + O -> C3H3 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } B52f: N-C4H5 + C2H3 -> A1-C6H6 + H2 { A = 1.84E-13 n = 7.07 E = -15.11 } #==========================================================================# # # # Reduced Heptane mechanism # # Lawrence Livermore n-Heptane Mechanism - ver 2b # # # # "A Comprehensive Modeling Study of n-Heptane Oxidation" # # Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. # # Combustion and Flame 114:149-177 (1998). # # # # UCRL-WEB-204236 - Review and release date: May 19, 2004. # # # #==========================================================================# # ------------------- HIGH TEMPERATURE -------------------- # # ---------------------- 14 Species ----------------------- # # --------------------- 83 Reactions ---------------------- # # Reactions of N-C7H16 HP00 : N-C7H16 -> C5H11 + C2H5 { A = 8.10E+77 n =-17.62 E = 503.75 } HP01 : N-C7H16 -> P-C4H9 + N-C3H7 { A = 1.42E+78 n =-17.71 E = 505.01 } HP02 : N-C7H16 + H -> C7H15 + H2 { A = 1.75E+06 n = 2.60 E = 18.25 } HP03 : N-C7H16 + O -> C7H15 + OH { A = 1.72E+05 n = 2.81 E = 9.46 } HP04 : N-C7H16 + OH -> C7H15 + H2O { A = 7.40E+08 n = 1.50 E = 1.08 } HP05 : N-C7H16 + O2 -> C7H15 + HO2 { A = 2.89E+13 n = 0.20 E = 209.66 } HP06 : N-C7H16 + HO2 -> C7H15 + H2O2 { A = 7.57E+12 n = 0.21 E = 73.78 } HP08 : C7H15 + H -> N-C7H16 { A = 1.21E+81 n =-19.78 E = 163.27 } HP09 : C7H15 + HO2 -> N-C7H16 + O2 { A = 1.16E+08 n = 0.98 E = -6.40 } # Reactions of C7H15 HP10 : C7H15 -> C5H11 + C2H4 { A = 1.89E+12 n = 0.02 E = 116.25 } HP11 : C7H15 -> P-C4H9 + C3H6 { A = 7.73E+18 n = -1.75 E = 133.78 } HP12 : C7H15 -> N-C3H7 + P-C4H8 { A = 2.53E+18 n = -1.65 E = 132.56 } HP13 : C7H15 -> C2H5 + C5H10 { A = 2.49E+16 n = -1.18 E = 123.50 } HP14 : C7H15 -> C7H14 + H { A = 1.41E+15 n = -0.53 E = 156.52 } HP15 : C7H14 + H -> C7H15 { A = 6.66E+11 n = 0.45 E = 8.43 } HP16 : C7H15 + HO2 -> C7H15O + OH { A = 7.00E+12 n = .00 E = -4.18 } HP17 : C7H15 + CH3O2 -> C7H15O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of C7H15O HP18 : C7H15O -> C3H7CHO + N-C3H7 { A = 6.18E+16 n = -1.36 E = 77.48 } HP19 : C7H15O -> C2H5 + HCO + P-C4H9 { A = 2.23E+15 n = -0.70 E = 77.85 } HP20 : C7H15O -> CH3CHO + C5H11 { A = 8.92E+19 n = -2.03 E = 87.88 } # Reactions of C7H14 #HP21 : C7H14 -> C4H7 + N-C3H7 { A = 1.19E+22 n = -1.87 E = 308.01 } #HP22 : C7H14 -> P-C4H9 + A-C3H5 { A = 1.08E+03 n = 3.77 E = 278.43 } HP21 : C7H14 -> C4H7 + N-C3H7 { a = 2.500e+16 n = 0.000 E = 297.064 }#CORRECTION - APRIL 15 2013 HP22 : C7H14 -> P-C4H9 + A-C3H5 {a = 2.500e+16 n = 0.000 E = 297.064 }#CORRECTION - APRIL 15 2013 #HP23f: C7H14 + H -> C7H13 + H2 { A = 3.70E+13 n = .00 E = 16.32 } #HP24 : C7H14 + OH -> C7H13 + H2O { A = 3.00E+13 n = .00 E = 5.15 } #krithika changed for consistency #OH profiles shift to right a little - to my disadvantage - Need to also check C5H10 similarly? SEPT 27 2012 #HP23f: C7H14 + H -> C7H13 + H2 { A = 9.10E+07 n = 2.40 E = 18.707 }#SEPT 27 2012 #HP24 : C7H14 + OH -> C7H13 + H2O { A = 3.18E+08 n = 1.61 E = -0.146 } HP25 : C7H14 + OH -> CH3CHO + C5H11 { A = 9.87E+22 n = -3.62 E = 12.15 } HP26 : C7H14 + OH -> C2H5 + HCO + P-C4H9 { A = 2.07E+16 n = -1.65 E = -7.63 } # Reactions of C7H13 #HP27 : C7H13 -> A-C3H5 + P-C4H8 { A = 2.50E+13 n = .00 E = 188.28 } #Try Eact = 30 kcal/mol: SEPT 25 2012 - No much diff to Vasu OH profiles #HP27 : C7H13 -> A-C3H5 + P-C4H8 { A = 2.50E+13 n = .00 E = 125.4 } #HP28 : C7H13 -> C4H7 + C3H6 { A = 2.50E+13 n = .00 E = 188.28 } # Reactions of C5H11 HP29 : C5H11 -> C2H4 + N-C3H7 { A = 7.46E+21 n = -2.61 E = 134.00 } HP30 : C5H11 -> H + C5H10 { A = 8.46E+14 n = -0.47 E = 157.39 } HP31 : C5H10 + H -> C5H11 { A = 7.10E+12 n = 0.12 E = 6.11 } HP32 : C5H11 -> C3H6 + C2H5 { A = 3.15E-19 n = 8.84 E = 29.73 } # Reactions of C5H10 HP33 : C5H10 -> C2H5 + A-C3H5 { A = 9.17E+20 n = -1.63 E = 309.57 } HP34 : C5H10 + H -> C5H9 + H2 { A = 2.80E+13 n = .00 E = 16.74 } HP35 : C5H10 + O -> C5H9 + OH { A = 2.54E+05 n = 2.56 E = -4.73 } HP36 : C5H10 + OH -> C5H9 + H2O { A = 5.12E+06 n = 2.00 E = -1.25 } # Reactions of C5H9 HP37 : C5H9 -> A-C3H5 + C2H4 { A = 2.50E+13 n = .00 E = 188.28 } #AUG 7 2012 - update as per revised LLNL 2011 - doesn't matter which one you use for this as far as nC12 ign is concerned, or species profiles of vasu is concerned #HP37 : C5H9 -> A-C3H5 + C2H4 { A = 2.50E+13 n = .00 E = 125.4 } HP38 : C5H9 -> C4H6 + CH3 { A = 1.34E+15 n = -0.52 E = 160.33 } # Reactions of P-C4H9 HP39 : P-C4H9 -> P-C4H8 + H { A = 8.61E+17 n = -1.40 E = 162.80 } HP40 : P-C4H8 + H -> P-C4H9 { A = 7.68E+12 n = 0.11 E = 6.19 } HP41 : P-C4H9 -> C2H5 + C2H4 { A = 8.39E+14 n = -0.64 E = 112.57 } HP42 : P-C4H9 -> C3H6 + CH3 { A = 1.00E+31 n = -5.43 E = 177.85 } # Reactions of P-C4H8 reactions HP43 : P-C4H8 -> A-C3H5 + CH3 { A = 5.00E+15 n = .00 E = 297.06 } HP44 : P-C4H8 + H -> C4H7 + H2 { A = 5.00E+13 n = .00 E = 16.32 } HP45 : P-C4H8 + OH -> C4H7 + H2O { A = 2.25E+13 n = .00 E = 9.28 } HP46 : P-C4H8 + O2 -> C4H7 + HO2 { A = 2.70E+13 n = .00 E = 138.91 } HP47 : P-C4H8 + HO2 -> C4H7 + H2O2 { A = 1.40E+12 n = .00 E = 62.34 } HP48 : P-C4H8 + CH3 -> C4H7 + CH4 { A = 1.00E+11 n = .00 E = 30.54 } HP49 : C4H7 + H -> P-C4H8 { A = 5.00E+13 n = .00 E = .00 } HP50 : C4H7 + HO2 -> P-C4H8 + O2 { A = 3.00E+11 n = .00 E = .00 } HP51 : P-C4H8 + O -> CH3CHO + C2H4 { A = 1.30E+13 n = .00 E = 3.56 } HP52 : P-C4H8 + O -> C2H5 + CH3 + CO { A = 1.30E+13 n = .00 E = 3.56 } HP53 : P-C4H8 + O -> C3H6 + CH2O { A = 7.23E+05 n = 2.34 E = -4.39 } HP54 : P-C4H8 + O -> C2H5 + HCO + T-CH2 { A = 1.30E+13 n = .00 E = 3.56 } HP55 : P-C4H8 + OH -> N-C3H7 + CH2O { A = 1.00E+12 n = .00 E = .00 } HP58 : P-C4H8 + OH -> C2H6 + CH3 + CO { A = 5.00E+11 n = .00 E = .00 } HP56 : P-C4H8 + OH -> C2H5 + CH3 + HCO { A = 1.00E+12 n = .00 E = .00 } HP57 : P-C4H8 + OH -> C2H5 + CH3CHO { A = 1.00E+12 n = .00 E = .00 } # Reactions of C3H7CHO HP59 : C3H7CHO + H -> N-C3H7 + CO + H2 { A = 4.00E+13 n = .00 E = 17.57 } HP60 : C3H7CHO + OH -> N-C3H7 + CO + H2O { A = 2.69E+10 n = .76 E = -1.42 } HP61 : C3H7CHO + O2 -> N-C3H7 + CO + HO2 { A = 2.00E+13 n = .50 E = 176.57 } HP62 : C3H7CHO + CH3 -> N-C3H7 + CO + CH4 { A = 1.70E+12 n = .00 E = 35.31 } HP63 : C3H7CHO + HO2 -> N-C3H7 + CO + H2O2 { A = 2.80E+12 n = .00 E = 56.90 } # Reactions of C4H7 # *** UPDATED *** # Revised C4H7 system - Exp. + Calc. # Shestov, Popov, Slagle & Knyazev 2005 # Ismail, Georgievskii, Taatjes, et al. 2007 # Rates fitted at P=1.33bar HP64f: C4H7 -> C4H6 + H { A = 5.01E+31 n = -5.90 E = 162.29 } HP65f: C2H4 + C2H3 -> C4H7 { A = 1.88E+06 n = 1.84 E = 12.80 } HP67 : C4H7 + H -> C4H6 + H2 { A = 3.16E+13 n = .00 E = .00 } HP68 : C4H7 + O2 -> C4H6 + HO2 { A = 1.00E+09 n = .00 E = .00 } HP69 : C4H7 + CH3 -> C4H6 + CH4 { A = 8.00E+12 n = .00 E = .00 } HP70 : C4H7 + C2H5 -> C4H6 + C2H6 { A = 3.98E+12 n = .00 E = .00 } HP71 : C4H7 + A-C3H5 -> C4H6 + C3H6 { A = 6.31E+12 n = .00 E = .00 } HP72 : C4H7 + HO2 -> C4H7O + OH { A = 7.00E+12 n = .00 E = -4.18 } HP73 : C4H7 + CH3O2 -> C4H7O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of C4H7O HP74 : C4H7O -> CH3CHO + C2H3 { A = 7.94E+14 n = .00 E = 79.50 } HP75 : C4H7O -> C2H3CHO + CH3 { A = 7.94E+14 n = .00 E = 79.50 } # Reactions of N-C3H7O HP76 : N-C3H7 + HO2 -> N-C3H7O + OH { A = 7.00E+12 n = .00 E = -4.18 } HP77 : N-C3H7 + CH3O2 -> N-C3H7O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } HP78 : N-C3H7O -> C2H5 + CH2O { A = 1.39E+16 n = -0.87 E = 82.72 } HP79 : N-C3H7O -> C2H5 + HCO + H { A = 2.51E+14 n = .00 E = 97.91 } # Reactions of C4H6 HP86 : C4H6 + O -> C2H4 + CH2CO { A = 1.00E+12 n = .00 E = .00 } HP87 : C4H6 + OH -> C2H5 + CH2CO { A = 1.00E+12 n = .00 E = .00 } HP88 : C4H6 + OH -> C2H3 + CH3CHO { A = 1.00E+12 n = .00 E = .00 } #==========================================================================# # # # Redcued iso-Octane mechanism # # Lawrence Livermore Iso-Octane Mechanism - ver 2e # # # # "A Comprehensive Modeling Study of iso-Octane Oxidation" # # Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. # # Combustion and Flame 129:253-280 (2002). # # # # UCRL-WEB-204236 - Review and release date: May 19, 2004. # # # #==========================================================================# # ------------------- HIGH TEMPERATURE -------------------- # # ---------------------- 15 Species ----------------------- # # --------------------- 73 Reactions ---------------------- # # Reactions of I-C8H18 IC00 : I-C8H18 -> Y-C7H15 + CH3 { A = 1.02E+49 n = -9.38 E = 404.10 } IC01 : I-C8H18 -> I-C4H8 + I-C3H7 + CH3 { A = 5.75E+49 n = -9.66 E = 410.20 } IC02 : I-C8H18 -> 2 T-C4H9 { A = 1.94E+57 n =-11.84 E = 414.13 } IC03 : I-C8H18 + H -> C-C8H17 + H2 { A = 5.15E+01 n = 3.92 E = 10.16 } IC04 : I-C8H18 + O -> C-C8H17 + OH { A = 1.25E+04 n = 3.07 E = 5.82 } IC05 : I-C8H18 + OH -> C-C8H17 + H2O { A = 1.03E+07 n = 1.99 E = -1.19 } IC06 : I-C8H18 + O2 -> C-C8H17 + HO2 { A = 1.03E+11 n = 0.84 E = 196.29 } IC07 : I-C8H18 + CH3 -> C-C8H17 + CH4 { A = 1.14E-18 n = 9.25 E = -8.89 } IC08 : I-C8H18 + HO2 -> C-C8H17 + H2O2 { A = 9.85E+10 n = 0.73 E = 70.89 } # Reduced by 2 IC09 : I-C8H18 + CH3O2 -> C-C8H17 + CH3O + OH { A = 4.93E+10 n = 0.73 E = 70.89 } # Reactions of C-C8H17 IC10 : C-C8H17 -> I-C4H8 + T-C4H9 { A = 4.28E+22 n = -2.81 E = 127.70 } IC11 : C-C8H17 -> Y-C7H14 + CH3 { A = 2.55E+39 n = -7.47 E = 189.48 } IC12 : C-C8H17 -> I-C4H8 + CH3 + C3H6 { A = 4.22E+24 n = -3.34 E = 158.66 } IC13 : C-C8H17 + HO2 -> D-C8H17O + OH { A = 7.00E+12 n = .00 E = -4.18 } IC14 : C-C8H17 + CH3O2 -> D-C8H17O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of D-C8H17O IC15 : D-C8H17O -> I-C4H8 + CH3 + CH3COCH3 { A = 1.33E+23 n = -2.98 E = 64.44 } IC16 : D-C8H17O -> T-C4H9 + I-C3H7 + HCO { A = 7.95E+33 n = -6.00 E = 97.57 } IC17 : D-C8H17O -> Y-C7H15 + CH2O { A = 2.69E+20 n = -2.08 E = 62.99 } # Reactions of Y-C7H15 IC18 : Y-C7H14 + H -> Y-C7H15 { A = 7.92E+16 n = -1.01 E = 15.98 } IC19 : Y-C7H15 -> Y-C7H14 + H { A = 1.83E+17 n = -0.90 E = 165.71 } IC20 : Y-C7H15 -> I-C4H8 + I-C3H7 { A = 1.94E+18 n = -1.49 E = 136.77 } IC21 : Y-C7H15 -> T-C4H9 + C3H6 { A = 1.12E-44 n = 15.73 E = -65.59 } # Reactions of Y-C7H14 IC22 : Y-C7H14 -> I-C4H7 + I-C3H7 { A = 6.53E+59 n =-12.99 E = 394.69 } IC23 : Y-C7H14 -> T-C4H9 + A-C3H5 { A = 2.09E+65 n =-14.94 E = 384.52 } IC24 : Y-C7H14 + H -> X-C7H13 + H2 { A = 2.38E-13 n = 7.67 E = -47.65 } IC25 : X-C7H13 + H2 -> Y-C7H14 + H { A = 3.93E+06 n = 2.36 E = 92.29 } IC26 : Y-C7H14 + OH -> X-C7H13 + H2O { A = 7.76E-09 n = 6.18 E = -41.33 } IC27 : X-C7H13 + H2O -> Y-C7H14 + OH { A = 1.92E+05 n = 2.76 E = 159.33 } # Reactions of X-C7H13 IC28 : X-C7H13 + HO2 -> I-C3H5CHO + I-C3H7 + OH { A = 1.00E+13 n = .00 E = .00 } # Reactions of T-C4H9O IC29 : T-C4H9O -> I-C3H7 + HCO + H { A = 1.78E+39 n = -7.30 E = 156.05 } IC30 : T-C4H9O -> CH2O + I-C3H7 { A = 7.25E+39 n = -7.59 E = 140.03 } IC31 : T-C4H9O -> CH3COCH3 + CH3 { A = 3.09E+13 n = 0.03 E = 58.87 } # Reactions of T-C4H9 IC32 : T-C4H9 -> C3H6 + CH3 { A = 1.34E+71 n =-17.29 E = 263.24 } IC33 : T-C4H9 -> H + I-C4H8 { A = 7.84E+45 n = -9.64 E = 226.42 } IC34 : I-C4H8 + H -> T-C4H9 { A = 2.14E+41 n = -8.43 E = 60.54 } IC35 : T-C4H9 + HO2 -> T-C4H9O + OH { A = 7.00E+12 n = .00 E = -4.18 } IC36 : T-C4H9 + CH3O2 -> T-C4H9O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of I-C4H8 IC37 : I-C4H8 -> T-C3H5 + CH3 { A = 1.92E+66 n =-14.22 E = 535.97 } IC38f: I-C4H8 -> I-C4H7 + H { A = 3.07E+55 n =-11.49 E = 478.23 } IC40 : I-C4H8 + H -> C3H6 + CH3 { A = 5.68E+33 n = -5.72 E = 83.68 } IC41f: I-C4H8 + H -> I-C4H7 + H2 { A = 3.40E+05 n = 2.50 E = 10.43 } IC42 : I-C4H8 + O -> I-C4H7 + OH { A = 1.21E+11 n = 0.70 E = 31.94 } IC43 : I-C4H8 + OH -> I-C4H7 + H2O { A = 5.20E+06 n = 2.00 E = -1.25 } IC44 : I-C4H8 + CH3 -> I-C4H7 + CH4 { A = 4.42E+00 n = 3.50 E = 23.74 } IC45 : I-C4H8 + HO2 -> I-C4H7 + H2O2 { A = 1.93E+04 n = 2.60 E = 58.20 } IC46 : I-C4H8 + CH3O2 -> I-C4H7 + CH3O + OH { a = 1.93E+04 n = 2.60 E = 58.20 } IC47 : I-C4H8 + O -> I-C3H7 + HCO { A = 1.58E+07 n = 1.76 E = -5.09 } IC48 : I-C4H8 + O -> CH2CO + 2 CH3 { A = 3.33E+07 n = 1.76 E = 0.32 } # Reactions of I-C4H7O IC49 : I-C4H7O -> T-C3H5 + CH2O { A = 1.01E+18 n = -1.45 E = 129.04 } IC50 : I-C4H7O -> I-C3H5CHO + H { A = 5.00E+13 n = .00 E = 121.75 } IC51 : I-C4H7O + O2 -> I-C3H5CHO + HO2 { A = 3.00E+10 n = .00 E = 6.90 } # Reactions of I-C4H7 IC52 : I-C4H7 -> A-C3H4 + CH3 { A = 1.23E+47 n = -9.74 E = 310.70 } # From C2H5 + HO2 # Ludwig et al. .2006 IC57 : I-C4H7 + HO2 -> I-C4H7O + OH { A = 3.10E+13 n = .00 E = .00 } # Change of products IC53 : I-C4H7 + O -> I-C4H7O { A = 6.03E+13 n = .00 E = .00 } IC54 : I-C4H7 + O2 -> I-C3H5CHO + OH { A = 2.47E+13 n = -0.45 E = 96.32 } IC55 : I-C4H7 + O2 -> CH2CO + CH2O + CH3 { A = 7.14E+15 n = -1.21 E = 88.07 } IC56 : I-C4H7 + O2 -> A-C3H4 + CH2O + OH { A = 7.29E+29 n = -5.71 E = 89.75 } IC58 : I-C4H7 + CH3O2 -> I-C4H7O + CH3O { A = 7.00E+12 n = .00 E = -4.18 } # Reactions of I-C3H5CHO IC59 : I-C3H5CHO + H -> T-C3H5 + CO + H2 { A = 2.60E+12 n = .00 E = 10.88 } IC60 : I-C3H5CHO + O -> T-C3H5 + CO + OH { A = 7.18E+12 n = .00 E = 5.81 } IC61 : I-C3H5CHO + OH -> T-C3H5 + CO + H2O { A = 2.69E+10 n = 0.76 E = -1.42 } IC62 : I-C3H5CHO + HO2 -> T-C3H5 + CO + H2O2 { A = 1.00E+12 n = .00 E = 49.87 } IC63 : I-C3H5CHO + CH3 -> T-C3H5 + CO + CH4 { A = 3.98E+12 n = .00 E = 36.40 } # Reactions of I-C3H7 IC64 : I-C3H7 -> C2H4 + CH3 { A = 9.77E-09 n = 5.36 E = 71.25 } IC65 : I-C3H7 -> C3H6 + H { A = 9.88E+18 n = -1.59 E = 168.82 } IC66 : C3H6 + H -> I-C3H7 { A = 1.73E+13 n = 0.03 E = 7.52 } IC67 : C2H4 + CH3 -> I-C3H7 { A = 4.10E+11 n = .00 E = 30.14 } IC68 : I-C3H7 + O2 -> C3H6 + HO2 { A = 7.65E+11 n = -0.06 E = 21.53 } # Reactions of CH3COCH3 IC69 : CH3COCH3 + H -> CH2CO + CH3 + H2 { A = 5.63E+07 n = 2.00 E = 32.22 } IC70 : CH3COCH3 + O -> CH2CO + CH3 + OH { A = 1.13E+14 n = .00 E = 32.84 } IC71 : CH3COCH3 + OH -> CH2CO + CH3 + H2O { A = 1.05E+10 n = 0.97 E = 6.64 } IC72 : CH3COCH3 + HO2 -> CH2CO + CH3 + H2O2 { A = 1.70E+13 n = .00 E = 85.61 } #==========================================================================# # # # PAH chemistry # # HACA Based Mechanism # # # #==========================================================================# # ----------------- # # Fulvene - C5H4CH2 # # ----------------- # # Marinov 1998 (x0.5) P000f: C5H4CH2 + H -> A1-C6H6 + H { A = 1.50E+12 n = 0.50 E = 8.37 } # Senosiain & Miller 2007 (JPCA) # P=1bar P001f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 4.62E+15 n = -0.89 E = 38.25 } P002f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 6.80E+24 n = -3.45 E = 85.09 } # P=10bar #001f: N-C4H5 + C2H2 -> C5H4CH2 + H { A = 1.74E+19 n = -1.86 E = 51.81 } #002f: I-C4H5 + C2H2 -> C5H4CH2 + H { A = 9.69E+25 n = -3.76 E = 89.23 } # Miller & Klippenstein 2003 # P=1bar P003f: C5H4CH2 -> A1-C6H6 { A = 1.45E+45 n = -8.90 E = 405.86 } P004f: C5H4CH2 -> A1--C6H5 + H { A = 2.24E+68 n =-14.65 E = 596.54 } # P=10bar #003f: C5H4CH2 -> A1-C6H6 { A = 2.95E+31 n = -4.97 E = 370.14 } #004f: C5H4CH2 -> A1--C6H5 + H { A = 8.51E+24 n = -2.51 E = 474.17 } # ------------ # # Benzene - A1 # # ------------ # # Wang & Frenklach 1997 P005f: N-C4H3 + C2H2 -> A1--C6H5 { A = 9.60E+70 n =-17.77 E = 130.96 } # Senosiain & Miller 2007 (JPCA) # P=1bar P006f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.38E+16 n = -1.00 E = 37.24 } P007f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.67E+23 n = -3.30 E = 104.43 } # P=10bar #006f: N-C4H5 + C2H2 -> A1-C6H6 + H { A = 1.69E+16 n = -1.03 E = 37.52 } #007f: I-C4H5 + C2H2 -> A1-C6H6 + H { A = 8.25E+24 n = -3.76 E = 111.14 } # Miller, Georgievskii, Klippenstein, Allen, Simmonett 2009 # P=1bar - Fitted rate valid for 600K-2500K P008 : A-C3H5 + C3H3 -> C5H4CH2 + 2 H { A = 2.16E+39 n = -7.74 E = 99.80 } # Georgievskii, Miller, & Klippenstein 2007 # -> Total rate at 1bar # Miller & Klippenstein 2003 # -> Branching ratios # -> 2-ethynyl-1,3-butadiene lumped into Fulvene # Fitted rates valid for 800K-2000K # P=1bar P009f: C3H3 + C3H3 -> C5H4CH2 { A = 8.25E+46 n =-10.10 E = 70.96 } P010f: C3H3 + C3H3 -> A1-C6H6 { A = 1.07E+45 n = -9.57 E = 71.19 } P011f: C3H3 + C3H3 -> A1--C6H5 + H { A = 5.77E+37 n = -7.00 E = 131.82 } # P=10bar #009f: C3H3 + C3H3 -> C5H4CH2 { A = 5.53E+42 n = -8.77 E = 66.38 } #010f: C3H3 + C3H3 -> A1-C6H6 { A = 7.17E+40 n = -8.24 E = 66.61 } #011f: C3H3 + C3H3 -> A1--C6H5 + H { A = 3.87E+33 n = -5.67 E = 127.24 } # Kislov and Mebel 2005 K012f: A1--C6H5 + C2H2 -> A1C2H2-C8H7 { A = 3.29E+06 n = 2.05 E = 13.23 } # Wang & Frenklach 1997 - estimated HPL P013f: A1--C6H5 + C2H3 -> A1C2H3-C8H8 { A = 6.00E+12 n = .00 E = .00 } # Tokmakov & Lin 2004 P014f: A1-C6H6 + C2H3 -> A1C2H3-C8H8 + H { A = 1.87E+07 n = 1.47 E = 23.15 } P015f: A1--C6H5 + C2H4 -> A1-C6H6 + C2H3 { A = 9.45E-03 n = 4.47 E = 18.71 } # From A1 (x1/3) P016f: A1C2H-C8H6 -> A1C2H*-C8H5 + H { A = 4.30E+60 n =-12.48 E = 619.59 } K017f: A1C2H-C8H6 + H -> A1C2H*-C8H5 + H2 { A = 1.29E+08 n = 1.89 E = 73.55 } P018f: A1C2H-C8H6 + OH -> A1C2H*-C8H5 + H2O { A = 7.80E+03 n = 2.68 E = 3.07 } # From C2H3 (x1/2) K019f: A1C2H2-C8H7 -> A1C2H3*-C8H7 { A = 5.90E+10 n = 0.54 E = 115.34 } K020f: A1C2H2-C8H7 -> A1C2H-C8H6 + H { A = 7.18E+10 n = 1.02 E = 161.81 } K021f: A1C2H2-C8H7 + H -> A1C2H-C8H6 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 } P022f: A1C2H2-C8H7 + OH -> A1C2H-C8H6 + H2O { A = 2.50E+12 n = .00 E = .00 } # From A1 (x1/3) P023f: A1C2H3-C8H8 -> A1C2H3*-C8H7 + H { A = 4.30E+60 n =-12.48 E = 619.59 } K024f: A1C2H3-C8H8 + H -> A1C2H3*-C8H7 + H2 { A = 5.23E+06 n = 2.36 E = 70.78 } P025f: A1C2H3-C8H8 + OH -> A1C2H3*-C8H7 + H2O { A = 1.34E+02 n = 3.33 E = 6.09 } # From C2H4 (x1/2) P026f: A1C2H3-C8H8 -> A1C2H2-C8H7 + H { A = 3.01E+14 n = 0.34 E = 465.49 } P027f: A1C2H3-C8H8 + H -> A1C2H2-C8H7 + H2 { A = 6.35E+04 n = 2.75 E = 48.74 } P028f: A1C2H3-C8H8 + OH -> A1C2H2-C8H7 + H2O { A = 6.55E-02 n = 4.20 E = -3.60 } # ---------------- # # Naphthalene - A2 # # ---------------- # # Kislov & Mebel 2005 K100f: A1C2H*-C8H5 + C2H2 -> A2--C10H7 { A = 1.34E+04 n = 2.50 E = 5.37 } K102f: A1C2H3*-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.02E+03 n = 2.55 E = 13.31 } # Senosiain & Miller 2007 (JPCA) # From n-C4H5+C2H2 (HPL) # Total addition rate independent of pressure => use HPL P104f: A1C2H2-C8H7 + C2H2 -> A2-C10H8 + H { A = 3.80E+07 n = 1.62 E = 18.57 } # From A1 (x1/3) P105f: A1C2H-C8H6 + C2H3 -> A2-C10H8 + H { A = 3.60E+17 n = -1.44 E = 65.93 } # From A1- P106f: A1C2H*-C8H5 + C2H4 -> A2-C10H8 + H { A = 3.62E+28 n = -4.24 E = 99.85 } # Aguilera-Iparraguirre & Klopper 2007 # Total entrance channel rate P107f: A1--C6H5 + C4H4 -> A2-C10H8 + H { A = 1.26E+04 n = 2.61 E = 6.00 } # From A1 (x2/3) P108f: A2-C10H8 -> A2--C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } K109f: A2-C10H8 + H -> A2--C10H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 } K110f: A2-C10H8 + OH -> A2--C10H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 } # From A1 (x2/3) P111f: A2-C10H8 -> A2*-C10H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } K112f: A2-C10H8 + H -> A2*-C10H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 } K113f: A2-C10H8 + OH -> A2*-C10H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 } # Kislov & Mebel 2005 K114f: A2--C10H7 + C2H2 -> A2C2H2A-C12H9 { A = 1.28E+06 n = 2.05 E = 8.08 } K115f: A2*-C10H7 + C2H2 -> A2C2H2B-C12H9 { A = 3.29E+06 n = 2.05 E = 13.23 } # From A1- P116f: A2--C10H7 + C2H3 -> A2C2H2A-C12H9 + H { A = 6.00E+12 n = .00 E = .00 } P117f: A2*-C10H7 + C2H3 -> A2C2H2B-C12H9 + H { A = 6.00E+12 n = .00 E = .00 } # From A1 (x2/3) P118f: A2-C10H8 + C2H3 -> A2C2H2A-C12H9 + H2 { A = 7.20E+17 n = -1.44 E = 65.93 } P119f: A2-C10H8 + C2H3 -> A2C2H2B-C12H9 + H2 { A = 7.20E+17 n = -1.44 E = 65.93 } # From A1- P120f: A2--C10H7 + C2H4 -> A2C2H2A-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } P121f: A2*-C10H7 + C2H4 -> A2C2H2B-C12H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } # From A1C2H2 K122f: A2C2H2A-C12H9 -> A2C2HA-C12H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 } K123f: A2C2H2A-C12H9 + H -> A2C2HA-C12H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 } P124f: A2C2H2A-C12H9 + OH -> A2C2HA-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 } K125f: A2C2H2B-C12H9 -> A2C2HB-C12H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 } K126f: A2C2H2B-C12H9 + H -> A2C2HB-C12H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 } P127f: A2C2H2B-C12H9 + OH -> A2C2HB-C12H8 + H2O { A = 2.50E+12 n = .00 E = .00 } # From A1 (x1/6) P128f: A2C2HA-C12H8 -> A2C2HA*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } K129f: A2C2HA-C12H8 + H -> A2C2HA*-C12H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 } P130f: A2C2HA-C12H8 + OH -> A2C2HA*-C12H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 } P131f: A2C2HB-C12H8 -> A2C2HB*-C12H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } K132f: A2C2HB-C12H8 + H -> A2C2HB*-C12H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 } P133f: A2C2HB-C12H8 + OH -> A2C2HB*-C12H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 } # --------------------- # # Acenaphthalene - A2R5 # # --------------------- # # Kislov & Mebel 2005 K200f: A2C2H2A-C12H9 -> A2R5-C12H8 + H { A = 2.88E+11 n = 0.23 E = 71.24 } # Lifshitz, Tambura & Dubnikova 2007 P201f: A2C2HA-C12H8 + H -> A2R5-C12H8 + H { A = 3.52E+12 n = .00 E = 55.90 } # From A1 (x2/3) P202f: A2R5-C12H8 -> A2R5--C12H7 + H { A = 8.60E+60 n =-12.48 E = 619.55 } K203f: A2R5-C12H8 + H -> A2R5--C12H7 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 } K204f: A2R5-C12H8 + OH -> A2R5--C12H7 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 } # From A1- K205f: A2R5--C12H7 + C2H2 -> A2R5C2H2-C14H9 { A = 3.29E+06 n = 2.05 E = 13.23 } # From A1- P206f: A2R5--C12H7 + C2H3 -> A2R5C2H2-C14H9 + H { A = 6.00E+12 n = .00 E = .00 } # From A1 (x2/3) P207f: A2R5-C12H8 + C2H3 -> A2R5C2H2-C14H9 + H2 { A = 3.60E+17 n = -1.44 E = 65.93 } # From A1- P208f: A2R5--C12H7 + C2H4 -> A2R5C2H2-C14H9 + H2 { A = 3.62E+28 n = -4.24 E = 99.85 } # From A1 (x1/6) P209f: A2R5C2H-C14H8 -> A2R5C2H*-C14H7 + H { A = 2.15E+60 n =-12.48 E = 619.55 } K210f: A2R5C2H-C14H8 + H -> A2R5C2H*-C14H7 + H2 { A = 1.32E+08 n = 1.88 E = 70.38 } P211f: A2R5C2H-C14H8 + OH -> A2R5C2H*-C14H7 + H2O { A = 6.72E+01 n = 3.33 E = 6.09 } # From A1C2H2 K212f: A2R5C2H2-C14H9 -> A2R5C2H-C14H8 + H { A = 7.18E+10 n = 1.02 E = 161.81 } K213f: A2R5C2H2-C14H9 + H -> A2R5C2H-C14H8 + H2 { A = 1.65E+11 n = 0.49 E = 44.48 } P214f: A2R5C2H2-C14H9 + OH -> A2R5C2H-C14H8 + H2O { A = 2.50E+12 n = .00 E = .00 } # ------------- # # Biphenyl - P2 # # ------------- # # Park, Burova,, Rodgers & Lin 1999 # Fitted exp rate P301f: A1-C6H6 + A1--C6H5 -> P2-C12H10 + H { A = 9.55E+11 n = .00 E = 9.07 } # Park & lin 1997 P302f: A1--C6H5 + A1--C6H5 -> P2-C12H10 { A = 1.39E+13 n = .00 E = 0.47 } # From A1 (x2/3) P304f: P2-C12H10 -> P2--C12H9 + H { A = 8.60E+60 n =-12.48 E = 619.55 } P305f: P2-C12H10 + H -> P2--C12H9 + H2 { A = 4.01E+08 n = 1.80 E = 68.42 } P306f: P2-C12H10 + OH -> P2--C12H9 + H2O { A = 2.69E+02 n = 3.33 E = 6.09 } # ----------------- # # Phenanthrene - A3 # # ----------------- # # Kislov & Mebel 2005 # Same as for A1C2H* K401f: A2C2HA*-C12H7 + C2H2 -> A3--C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 } K403f: A2C2HB*-C12H7 + C2H2 -> A3--C14H9 { A = 1.34E+04 n = 2.50 E = 5.37 } # Senosiain & Miller 2007 (JPCA) # From n-C4H5+C2H2 (HPL) P405f: A2C2H2A-C12H9 + C2H2 -> A3-C14H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 } P406f: A2C2H2B-C12H9 + C2H2 -> A3-C14H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 } # From A1- P407f: P2--C12H9 + C2H2 -> A3-C14H10 + H { A = 3.29E+06 n = 2.05 E = 13.23 } # From A1- P408f: A2C2HA*-C12H7 + C2H3 -> A3-C14H10 { A = 6.00E+12 n = .00 E = .00 } P409f: A2C2HB*-C12H7 + C2H3 -> A3-C14H10 { A = 6.00E+12 n = .00 E = .00 } # From A1 (x1/6) P410f: A2C2HA-C12H8 + C2H3 -> A3-C14H10 + H { A = 1.80E+17 n = -1.44 E = 65.93 } P411f: A2C2HB-C12H8 + C2H3 -> A3-C14H10 + H { A = 1.80E+17 n = -1.44 E = 65.93 } # From A1- P412f: A2C2HA*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 } P413f: A2C2HB*-C12H7 + C2H4 -> A3-C14H10 + H { A = 3.62E+28 n = -4.24 E = 99.85 } # From A1- P414f: A2--C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } P415f: A2*-C10H7 + C4H4 -> A3-C14H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } # From P2 (x1/3) P416f: A1C2H-C8H6 + A1--C6H5 -> A3-C14H10 + H { A = 3.18E+11 n = .00 E = 9.07 } # From P2 & P2- # Reduced (x1/4) because of C2H group P417f: A1C2H*-C8H5 + A1-C6H6 -> A3-C14H10 + H { A = 2.39E+11 n = .00 E = 9.07 } # From P2 & P2- P418f: A1C2H*-C8H5 + A1--C6H5 -> A3-C14H10 { A = 1.39E+13 n = .00 E = 0.47 } # From A1 (x1/3) P419f: A3-C14H10 -> A3--C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 } K420f: A3-C14H10 + H -> A3--C14H9 + H2 { A = 2.00E+08 n = 1.80 E = 68.42 } K421f: A3-C14H10 + OH -> A3--C14H9 + H2O { A = 1.34E+02 n = 3.33 E = 6.09 } # From A1 (x2/3) & A2 P422f: A3-C14H10 -> A3*-C14H9 + H { A = 4.30E+60 n =-12.48 E = 619.55 } K423f: A3-C14H10 + H -> A3*-C14H9 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 } K424f: A3-C14H10 + OH -> A3*-C14H9 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 } # Frenklach 2005 P425f: A3--C14H9 -> A2R5--C12H7 + C2H2 { A = 1.30E+11 n = 1.08 E = 294.55 } # ------------------------ # # Acephenanthrylene - A3R5 # # ------------------------ # # Kislov & Mebel 2005 # Same as for A1C2H* P501f: A2R5C2H*-C14H7 + C2H2 -> A3R5--C16H9 { A = 1.34E+04 n = 2.50 E = 5.37 } # Senosiain & Miller 2007 (JPCA) # From n-C4H5+C2H2 (HPL) P502f: A2R5C2H2-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 3.80E+07 n = 1.62 E = 18.57 } # From A2- P503f: A3*-C14H9 + C2H2 -> A3R5-C16H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 } # From A1- P504f: A3*-C14H9 + C2H3 -> A3R5-C16H10 + H2 { A = 6.00E+12 n = .00 E = .00 } # From A1- P505f: A2R5--C12H7 + C4H4 -> A3R5-C16H10 + H { A = 1.26E+04 n = 2.61 E = 6.00 } # From A1 (x1/6) P506f: A3R5-C16H10 -> A3R5--C16H9 + H { A = 2.15E+60 n =-12.48 E = 619.55 } K507f: A3R5-C16H10 + H -> A3R5--C16H9 + H2 { A = 2.65E+08 n = 1.87 E = 71.53 } K508f: A3R5-C16H10 + OH -> A3R5--C16H9 + H2O { A = 9.63E+02 n = 3.02 E = 18.30 } # ----------- # # Pyrene - A4 # # ----------- # # From A2- K600f: A3--C14H9 + C2H2 -> A4-C16H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 } # From A2 (x2) P601f: A4-C16H10 -> A4--C16H9 + H { A = 1.72E+60 n =-12.48 E = 619.55 } K602f: A4-C16H10 + H -> A4--C16H9 + H2 { A = 5.30E+08 n = 1.87 E = 71.53 } K603f: A4-C16H10 + OH -> A4--C16H9 + H2O { A = 1.93E+03 n = 3.02 E = 18.30 } # --------------------------- # # Cyclopenta[cd]pyrene - A4R5 # # --------------------------- # # From A2- K700f: A4--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 } K701f: A3R5--C16H9 + C2H2 -> A4R5-C18H10 + H { A = 1.28E+06 n = 2.05 E = 8.08 } # ------------------- # # Fluoranthene - FLTN # # ------------------- # # From A1+A1- (x2/3 and x1) P800 : A2-C10H8 + A1--C6H5 -> FLTN-C16H10 + H + H2 { A = 6.37E+11 n = .00 E = 9.07 } P801 : A2--C10H7 + A1-C6H6 -> FLTN-C16H10 + H + H2 { A = 9.55E+11 n = .00 E = 9.07 } # From A1-+A1- P802 : A2--C10H7 + A1--C6H5 -> FLTN-C16H10 + H2 { A = 1.39E+13 n = .00 E = 0.47 } #==========================================================================# # # # Cyclopentadiene chemistry # # # # Zhong & Bozzelli, Int. J. Chem. Kinet., 1997, 29, 893-913 # # Zhong & Bozzelli, J. Phys. Chem. A, 1998, 102, 3537-3555 # # # #==========================================================================# # Cyclopentadiene # --------------- # Tokmakov, Moskaleva & Lin 2003 # Rate at 2bar CP01f: C5H6 -> C5H5 + H { A = 1.73E+68 n =-15.16 E = 486.90 } # *** NEW *** # Roy's Thesis 1999 # 1/2 of each C3H5 CP02f: C5H6 + H -> C5H5 + H2 { A = 2.80E+13 n = .00 E = 9.45 } CP03f: C5H6 + H -> A-C3H5 + C2H2 { A = 3.30E+14 n = .00 E = 51.65 } CP04 : C5H6 + H -> S-C3H5 + C2H2 { A = 3.30E+14 n = .00 E = 51.65 } CP05f: C5H6 + O -> C5H5 + OH { A = 4.77E+04 n = 2.71 E = 4.63 } CP06f: C5H6 + OH -> C5H5 + H2O { A = 3.08E+06 n = 2.00 E = .00 } CP07f: C5H6 + O2 -> C5H5 + HO2 { A = 1.00E+14 n = .00 E = 155.44 } CP08f: C5H6 + HO2 -> C5H5 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 } CP09f: C5H6 + CH3 -> C5H5 + CH4 { A = 1.80E-01 n = 4.00 E = .00 } # *** NEW *** # Burcat, Dvianyaninov, & Olchanski 2001 CP10f: C5H6 + C2H3 -> C5H5 + C2H4 { A = 6.00E+12 n = .00 E = .00 } CP11f: C5H6 + N-C4H5 -> C5H5 + C4H6 { A = 6.00E+12 n = .00 E = .00 } # *** NEW *** # From C2H4 + O CP12f: C5H6 + O -> T-C5H5O + H { A = 7.66E+09 n = 0.88 E = 4.77 } CP13 : C5H6 + O -> C2H4 + C2H2 + CO { A = 3.89E+08 n = 1.36 E = 3.71 } # *** NEW *** # From C2H4 + OH CP14 : C5H6 + OH -> C4H6 + HCO { A = 3.75E+36 n = -7.80 E = 29.54 } CP15 : C5H6 + OH -> C2H4 + C2H2 + HCO { A = 3.75E+36 n = -7.80 E = 29.54 } # Cyclopentadienyl radical # ------------------------ # *** UPDATED *** # Moskaleva & Lin 2000 # Knyazev & Slagle 2002 CP16f: C3H3 + C2H2 -> C5H5 { A = 6.87E+55 n =-12.50 E = 176.00 } # Murakami et al. 2003 - Total rate # Kislov & Mebel - Branching ratio CP17 : C5H5 + C5H5 -> A2-C10H8 + 2 H { A = 6.39E+29 n = -4.03 E = 147.30 } # *** NEW *** # Melius, Colvin, Marinov, Pitz, & Senkan 1996 # Sharma & Green 2009 - Rate fillted at P=1bar CP18 : C5H5 + CH3 -> C5H4CH2 + 2 H { A = 4.91E+31 n = -4.85 E = 103.65 } # Frank, Herzler, Just & Wahl 1994 CP19f: C5H5 + O -> C5H4O + H { A = 7.00E+13 n = .00 E = .00 } # *** NEW *** # From A-C3H5 + O2 # Lee & Bozzelli 2005 - Total rate CP20f: C5H5 + O2 -> C5H4O + OH { A = 4.34E+07 n = 1.30 E = 73.92 } # *** NEW *** # From C2H5+HO2 CP21f: C5H5 + HO2 -> S-C5H5O + OH { A = 3.10E+13 n = .00 E = .00 } # Zhong & Bozzelli 1998 # Entrance rate x2.0 CP22 : C5H5 + OH -> S-C5H5O + H { A = 1.02E+13 n = .00 E = .00 } # Cyclopentadienoxy radical # ------------------------- CP23f: S-C5H5O -> C5H4O + H { A = 2.00E+13 n = .00 E = 125.52 } CP24 : T-C5H5O -> N-C4H5 + CO { A = 1.00E+12 n = .00 E = 150.62 } # 1/3 rate from CH3O CP25 : S-C5H5O + H -> C5H4O + H2 { A = 6.67E+12 n = .00 E = .00 } CP26 : S-C5H5O + O -> C5H4O + OH { A = 3.33E+12 n = .00 E = .00 } CP27 : S-C5H5O + OH -> C5H4O + H2O { A = 1.67E+12 n = .00 E = .00 } CP28 : S-C5H5O + O2 -> C5H4O + HO2 { A = 1.43E-13 n = 7.60 E = -14.77 } # 2/3 rate from C2H5 CP29 : T-C5H5O + H -> C5H4O + H2 { A = 1.33E+12 n = .00 E = .00 } CP30 : T-C5H5O + O2 -> C5H4O + HO2 { A = 1.28E+07 n = 1.02 E = -8.51 } # Cyclopentadienone # ----------------- # Wang & Brezinsky 1998 # Fitted CP31 : C5H4O -> 2 C2H2 + CO { A = 3.37E+44 n = -8.00 E = 454.70 } # *** NEW *** # HPL From C2H4+H CP32f: C5H4O + H -> T-C5H5O { A = 2.74E+09 n = 1.46 E = 5.67 } CP33f: C5H4O + O -> C4H4 + CO2 { A = 1.00E+13 n = .00 E = 8.37 } # *** NEW *** # Kislov & Mebel 2008 - Full entrance rate CP34 : C5H5 + C5H6 -> C9H8 + CH3 { A = 7.86E-01 n = 3.07 E = 23.97 } #==========================================================================# # # # Indene chemistry # # Adapted from Cyclopentadiene # # # #==========================================================================# # Indene # ------ # Kislov & Mebel 2007 # Rate estimated I00f: A1--C6H5 + C3H3 -> C9H8 { A = 1.00E+13 n = .00 E = .00 } # Same rate as for C5H6 I01f: C9H8 -> C9H7 + H { A = 1.73E+68 n =-15.16 E = 486.90 } # Same rate as for C5H6 I02f: C9H8 + H -> C9H7 + H2 { A = 2.80E+13 n = .00 E = 9.45 } # Kislov & Mebel 2007 I03f: A1CH2-C7H7 + C2H2 -> C9H8 + H { A = 3.16E+04 n = 2.48 E = 46.28 } # Same rate as for C5H6 I05f: C9H8 + O -> C9H7 + OH { A = 4.77E+04 n = 2.71 E = 4.63 } I06f: C9H8 + OH -> C9H7 + H2O { A = 3.08E+06 n = 2.00 E = .00 } I07f: C9H8 + O2 -> C9H7 + HO2 { A = 1.00E+14 n = .00 E = 155.44 } I08f: C9H8 + HO2 -> C9H7 + H2O2 { A = 1.10E+04 n = 2.60 E = 53.97 } I09f: C9H8 + CH3 -> C9H7 + CH4 { A = 1.80E-01 n = 4.00 E = .00 } # 1/2 of the rate for C5H6 I12 : C9H8 + O -> C9H6O + 2 H { A = 3.83E+09 n = 0.88 E = 4.77 } I15 : C9H8 + OH -> O-C6H4 + C2H4 + HCO { A = 1.88E+36 n = -7.80 E = 29.54 } # Indenyl radical # 2/5 of the rate for C5H5 # ------------------------ I17 : C9H7 + C5H5 -> A3-C14H10 + 2 H { A = 2.56E+29 n = -4.03 E = 147.30 } # From C5H5 + CH3 (x2/5) I18 : C9H7 + CH3 -> A2-C10H8 + 2 H { A = 1.96E+31 n = -4.85 E = 103.65 } I19f: C9H7 + O -> C9H6O + H { A = 2.80E+13 n = .00 E = .00 } I20f: C9H7 + O2 -> C9H6O + OH { A = 1.74E+07 n = 1.30 E = 73.92 } I21 : C9H7 + HO2 -> C9H6O + H2O { A = 1.24E+13 n = .00 E = .00 } I22 : C9H7 + OH -> C9H6O + 2 H { A = 4.08E+12 n = .00 E = .00 } # From A-C3H5 + C3H3 (x2.0) I23 : C9H7 + C3H3 -> A2R5-C12H8 + 2 H { A = 4.32E+39 n = -7.74 E = 99.80 } # Indenone # -------- # Wang & Brezinsky 1998 I31 : C9H6O -> O-C6H4 + C2H2 + CO { A = 3.37E+44 n = -8.00 E = 454.70 } # From C5H4O+H I32 : C9H6O + H -> A1C2H3*-C8H7 + CO { A = 1.37E+09 n = 1.46 E = 5.67 } #==========================================================================# # # # Toluene chemistry # # # # "Investigation of the reaction of toluene with molecular oxygen # # in shock-heated gases" # # Oehlschlaeger, Davidson & Hanson 2006 # # Combust. Flame 147 (2006) 195-208 # # # #==========================================================================# # Toluene / Benzyl decomposition # ------------------------------ # Tokmakov et al. 2001 (x1.2 to match exp.) T01f: A1CH3-C7H8 + H -> A1-C6H6 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 } # Klippenstein et al. 2007 # Almost indep or pressure => HPL T02f: A1CH3-C7H8 -> A1CH2-C7H7 + H { A = 1.56E+13 n = 0.68 E = 373.24 } T03f: A1CH3-C7H8 -> A1--C6H5 + CH3 { A = 4.35E+22 n = -1.73 E = 436.01 } # P=1bar - 1000K-2500K T04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } # P=10bar - 1200K-2500K #04f: A1CH2-C7H7 + H -> A1--C6H5 + CH3 { A = 8.85E+68 n =-14.23 E = 328.07 } # Assumed products. Other choices: C7H6 + H, c-C7H7 # Rate from Oehlschlaeger et al. 2006 (1.5 atm) (25%) T05f: A1CH2-C7H7 -> C5H5 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } # Toluene # ------- # Oehlschlaeger et al. 2006 (1.5 atm) (20%) T06f: A1CH3-C7H8 + O2 -> A1CH2-C7H7 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 } # Oehlschlaeger et al. 2006 (1.5 atm) (25%) T07f: A1CH3-C7H8 + H -> A1CH2-C7H7 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } # Seta, Nakajima & Miyoshi 2006 (35%) # Better match with Vasudevan, Davidson & Hanson 2005 T08f: A1CH3-C7H8 + OH -> A1CH2-C7H7 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } T09f: A1CH3-C7H8 + OH -> A1OH-C6H6O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 } T10f: A1CH3-C7H8 + OH -> HOA1CH3-C7H8O + H { A = 3.14E+01 n = 3.37 E = 19.75 } # *** NEW *** # From C3H8+O (x0.5) T11f: A1CH3-C7H8 + O -> A1CH2-C7H7 + OH { A = 1.18E+00 n = 4.09 E = 10.65 } # *** NEW *** # From A1+O (x5/6) T12f: A1CH3-C7H8 + O -> HOA1CH3-C7H8O { A = 1.69E+12 n = 0.30 E = 18.42 } T13f: A1CH3-C7H8 + O -> OA1CH3-C7H7O + H { A = 1.66E+07 n = 1.80 E = 16.63 } # From C2H6+R (x0.5) T14f: A1CH3-C7H8 + CH3 -> A1CH2-C7H7 + CH4 { A = 4.22E+14 n = .00 E = 93.12 } # Baulch et al. 2005 T15f: A1CH3-C7H8 + HO2 -> A1CH2-C7H7 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 } # Heckmann, Hippler & Troe 1996 T16f: A1CH3-C7H8 + A1--C6H5 -> A1CH2-C7H7 + A1-C6H6 { A = 7.94E+13 n = .00 E = 50.00 } # Benzyl radical # -------------- # Baulch et al. 2005 - k=3.3e14 # Reduced to collision limit rate at T=298K T17f: A1CH2-C7H7 + O -> A1CH2O-C7H7O { A = 2.28E+14 n = .00 E = .00 } # Hippler, Reihs & Troe 1991 T18f: A1CH2-C7H7 + OH -> A1CH2OH-C7H8O { A = 2.00E+13 n = .00 E = .00 } # da Silva & Bozzelli 2008 T19f: A1CH2-C7H7 + HO2 -> A1CH2O-C7H7O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } # From A-C3H5 + C3H3 (x2.0) T20 : A1CH2-C7H7 + C3H3 -> A2-C10H8 + 2 H { A = 4.32E+39 n = -7.74 E = 99.80 } # *** NEW *** # Murakami et al. 2007 - HPL # Canneaux et al. 2008 - Benzylperoxy isomerization # Benzylperoxy in Steady State T21f: A1CH2-C7H7 + O2 -> A1CHO-C7H6O + OH { A = 3.76E+15 n = -1.55 E = 47.37 } # From A-C3H5 + O2 T22f: A1CH2-C7H7 + O2 -> A1O-C6H5O + CH2O { A = 6.26E+37 n = -8.86 E = 69.38 } # Benzyl Alcohol / Alcoxy Benzyl # ------------------------------ # From CH3OH+R->CH3O+RH T23f: A1CH2O-C7H7O + H + M3 -> A1CH2OH-C7H8O + M3 { A = 4.66E+41 n = -7.44 E = 58.91 Ai= 2.43E+12 ni= .52 Ei= 0.21 fcA = 0.30 fctA = 100 fcb = 0.70 fctb = 90000 fcc = 1.0 fctc = 10000 } T24f: A1CH2OH-C7H8O + H -> A1CH2O-C7H7O + H2 { A = 4.20E+06 n = 2.10 E = 20.38 } T25f: A1CH2OH-C7H8O + O -> A1CH2O-C7H7O + OH { A = 1.30E+05 n = 2.50 E = 20.92 } T26f: A1CH2OH-C7H8O + OH -> A1CH2O-C7H7O + H2O { A = 6.30E+06 n = 2.00 E = 6.28 } T27f: A1CH2OH-C7H8O + CH3 -> A1CH2O-C7H7O + CH4 { A = 1.00E+07 n = 1.50 E = 41.59 } # Choi, Xia, Park & Lin 2000 # Xia & Lin 2000 T28f: A1--C6H5 + CH2O -> A1-C6H6 + HCO { A = 8.55E+04 n = 2.19 E = 0.16 } # da Silva & Bozzelli 2009 - P=1atm T29f: A1CH2O-C7H7O -> A1CHO-C7H6O + H { A = 5.26E+28 n = -5.08 E = 93.09 } T30f: A1CH2O-C7H7O -> A1--C6H5 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 } T31f: A1CH2O-C7H7O -> A1-C6H6 + HCO { A = 2.37E+32 n = -6.10 E = 120.54 } # From CH3O+R->CH2O+RH (x2/3) T32f: A1CH2O-C7H7O + H -> A1CHO-C7H6O + H2 { A = 1.33E+13 n = .00 E = .00 } T33f: A1CH2O-C7H7O + O -> A1CHO-C7H6O + OH { A = 6.67E+12 n = .00 E = .00 } T34f: A1CH2O-C7H7O + OH -> A1CHO-C7H6O + H2O { A = 3.33E+12 n = .00 E = .00 } # *** NEW *** # From CH3O (x2/3) T35f: A1CH2O-C7H7O + O2 -> A1CHO-C7H6O + HO2 { A = 2.85E-13 n = 7.60 E = -14.77 } # Benzaldehyde # ------------ # From CH3CHO - Baulch et al. 2005 # Grela & Colussi 1986 - Loss of H then loss of CO T36 : A1CHO-C7H6O -> A1--C6H5 + CO + H { A = 2.10E+16 n = .00 E = 342.00 } # From CH3CHO # Baulch et al. 2005 T37 : A1CHO-C7H6O + H -> A1--C6H5 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 } T38 : A1CHO-C7H6O + O -> A1--C6H5 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 } T39 : A1CHO-C7H6O + OH -> A1--C6H5 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 } T40 : A1CHO-C7H6O + O2 -> A1--C6H5 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 } T41 : A1CHO-C7H6O + HO2 -> A1--C6H5 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 } T42 : A1CHO-C7H6O + CH3 -> A1--C6H5 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 } # Cresol # All isomers lumped into meta # ---------------------------- # From A1OH/A1O T43f: HOA1CH3-C7H8O -> OA1CH3-C7H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 } T44f: HOA1CH3-C7H8O + H -> OA1CH3-C7H7O + H2 { A = 1.15E+14 n = .00 E = 51.87 } T45f: HOA1CH3-C7H8O + O -> OA1CH3-C7H7O + OH { A = 2.81E+13 n = .00 E = 30.76 } T46f: HOA1CH3-C7H8O + OH -> OA1CH3-C7H7O + H2O { A = 2.95E+06 n = 2.00 E = -5.49 } T47 : OA1CH3-C7H7O -> C5H4CH2 + CO + H { A = 2.90E+10 n = .00 E = 152.40 } # *** NEW *** # Methyl-phenyl # All isomers lumped into meta # ---------------------------- # From A1 (x0.65) # From symmetry should be x5/6 # Seta, Nakajima & Miyoshi 2006 - Rate for OH - Same as A1 x0.65 T50f: A1CH3-C7H8 -> A1CH3*-C7H7 + H { A = 8.39E+60 n =-12.48 E = 619.59 } T51f: A1CH3-C7H8 + H -> A1CH3*-C7H7 + H2 { A = 3.91E+08 n = 1.80 E = 68.42 } T52f: A1CH3-C7H8 + O -> A1CH3*-C7H7 + OH { A = 2.60E+13 n = .00 E = 61.50 } T53f: A1CH3-C7H8 + OH -> A1CH3*-C7H7 + H2O { A = 1.36E+04 n = 2.69 E = 2.59 } T54f: A1CH3-C7H8 + CH3 -> A1CH3*-C7H7 + CH4 { A = 1.79E-02 n = 4.46 E = 57.06 } # From A1- T55f: A1CH3*-C7H7 + O -> OA1CH3-C7H7O { A = 1.00E+14 n = .00 E = .00 } T56f: A1CH3*-C7H7 + OH -> OA1CH3-C7H7O + H { A = 3.00E+13 n = .00 E = .00 } T57f: A1CH3*-C7H7 + HO2 -> OA1CH3-C7H7O + OH { A = 3.00E+13 n = .00 E = .00 } # da Silva, Chen & Bozzelli 2007 # Assumed products for methyloxepinoxy decomposition T58f: A1CH3*-C7H7 + O2 -> OA1CH3-C7H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } T59 : A1CH3*-C7H7 + O2 -> C5H4CH2 + CO2 + H { A = 2.55E+13 n = -0.44 E = -6.90 } T60 : A1CH3*-C7H7 + O2 -> P-C3H4 + C2H3 + CO + CO { A = 2.55E+13 n = -0.44 E = -6.90 } #==========================================================================# # # # Ethyl-Benzene chemistry # # # # Adapted from C3H8 and Toluene/Benzene chemistry # # # #==========================================================================# # Ethylbenzene # ------------ # Estimated from C3H7+H - HPL E01f: A1C2H4-C8H9 + H -> A1C2H5-C8H10 { A = 3.61E+13 n = .00 E = .00 } # Estimated from C2H5+CH3 - HPL E02f: A1CH2-C7H7 + CH3 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 } E03f: A1--C6H5 + C2H5 -> A1C2H5-C8H10 { A = 2.00E+13 n = .00 E = .00 } # From A1CH3 E04f: A1C2H5-C8H10 + H -> A1-C6H6 + C2H5 { A = 2.31E+06 n = 2.17 E = 17.42 } E05f: A1C2H5-C8H10 + OH -> A1OH-C6H6O + C2H5 { A = 7.83E+02 n = 2.88 E = 13.48 } # From C3H8 (x5/6) # Lump both N- and I- isomers E06f: A1C2H5-C8H10 + H -> A1C2H4-C8H9 + H2 { A = 4.83E-02 n = 4.71 E = 25.99 } E07f: A1C2H5-C8H10 + O -> A1C2H4-C8H9 + OH { A = 1.96E+00 n = 4.09 E = 10.65 } E08f: A1C2H5-C8H10 + OH -> A1C2H4-C8H9 + H2O { A = 4.47E+06 n = 2.01 E = 1.53 } E09f: A1C2H5-C8H10 + HO2 -> A1C2H4-C8H9 + H2O2 { A = 8.03E+03 n = 2.60 E = 58.20 } E10f: A1C2H5-C8H10 + CH3 -> A1C2H4-C8H9 + CH4 { A = 7.53E-01 n = 3.65 E = 29.93 } # Ethylbenzene radicals # --------------------- # Tokmakov & Lin 2004 # HPL for both decompositions E11f: A1C2H4-C8H9 -> A1--C6H5 + C2H4 { A = 1.72E+11 n = 0.78 E = 161.94 } E12f: A1C2H4-C8H9 -> A1C2H3-C8H8 + H { A = 3.79E+06 n = 2.08 E = 134.33 } # From N-C3H7 (x1.0) & C2H5 (x2/3) E13f: A1C2H4-C8H9 + H -> A1C2H3-C8H8 + H2 { A = 1.67E+12 n = .00 E = .00 } E14f: A1C2H4-C8H9 + OH -> A1C2H3-C8H8 + H2O { A = 2.41E+13 n = .00 E = .00 } E15f: A1C2H4-C8H9 + CH3 -> A1C2H3-C8H8 + CH4 { A = 3.31E+12 n = .00 E = -3.22 } E16f: A1C2H4-C8H9 + O2 -> A1C2H3-C8H8 + HO2 { A = 3.70E+16 n = -1.63 E = 14.30 } # From C2H5+O E17f: A1C2H4-C8H9 + O -> A1CH2-C7H7 + CH2O { A = 3.17E+13 n = 0.03 E = -1.65 } E18f: A1C2H4-C8H9 + O -> A1CHO-C7H6O + CH3 { A = 3.17E+13 n = 0.03 E = -1.65 } # From N-C3H7+HO2 E19 : A1C2H4-C8H9 + HO2 -> A1CH2-C7H7 + CH2O + OH { A = 7.00E+12 n = .00 E = -4.18 } # Low Temperature Chemistry # ------------------------- # From N-C3H7+O2 # DeSain, Klippenstein, Miller, Taatjes 2003 # All aldehydes lumped into A1CH2+HCO E30 : A1C2H4-C8H9 + O2 -> C8H9O2 { A = 4.82E+36 n = -8.23 E = 21.62 } E31 : A1C2H4-C8H9 + O2 -> A1CH2-C7H7 + HCO + OH { A = 3.88E+04 n = 1.84 E = -2.42 } E32 : C8H9O2 -> A1C2H4-C8H9 + O2 { A = 1.21E+45 n =-10.15 E = 170.77 } E33 : C8H9O2 -> A1C2H3-C8H8 + HO2 { A = 2.45E+25 n = -4.48 E = 136.43 } E34 : C8H9O2 -> A1CH2-C7H7 + HCO + OH { A = 1.23E+13 n = -1.12 E = 113.03 } E35 : C8H9O2 -> C8H8OOH { A = 5.45E-02 n = 3.57 E = 67.35 } # Estimated E36 : C8H8OOH + O2 -> OC8H7OOH + OH { A = 1.00E+11 n = .00 E = .00 } E37 : OC8H7OOH -> A1--C6H5 + CH2O + CO + OH { A = 6.30E+14 n = .00 E = 180.10 } #===============================================================================# # # # Styrene Chemistry # # Adapted from C2H4 chemistry # # # #===============================================================================# # Styrene # ------- # Greda et al. 1992 ST01 : A1C2H3-C8H8 -> A1-C6H6 + H2C2 { A = 2.40E+14 n = .00 E = 326.90 } # From C2H4 (x0.5) # Full rate for O-addition ST02f: A1C2H3-C8H8 + O -> A1CH2-C7H7 + HCO { A = 5.10E+07 n = 1.66 E = 2.75 } ST03f: A1C2H3-C8H8 + CH3 -> A1C2H2-C8H7 + CH4 { A = 1.14E+05 n = 2.00 E = 38.49 } # From C2H4 # Half for each carbon atoms ST04f: A1C2H3-C8H8 + OH -> A1CHO-C7H6O + CH3 { A = 1.88E+36 n = -7.80 E = 29.54 } ST05f: A1C2H3-C8H8 + OH -> A1CH2-C7H7 + CH2O { A = 1.88E+36 n = -7.80 E = 29.54 } # From A1CH3 ST06f: A1C2H3-C8H8 + OH -> C2H3 + A1OH-C6H6O { A = 7.83E+02 n = 2.88 E = 13.48 } # From A1 (x1/3) ST10f: A1C2H3-C8H8 + O -> A1C2H3*-C8H7 + OH { A = 1.33E+13 n = .00 E = 61.50 } # Styrene radical # --------------- # From C2H3 + O ST11f: A1C2H2-C8H7 + O -> A1CH2-C7H7 + CO { A = 1.03E+13 n = 0.21 E = -1.79 } # From C2H3 + O2 ST12f: A1C2H2-C8H7 + O2 -> A1C2H-C8H6 + HO2 { A = 0.67E+06 n = 1.61 E = -1.61 } ST13 : A1C2H2-C8H7 + O2 -> A1CH2-C7H7 + CO + O { A = 3.03E+11 n = 0.29 E = 0.05 } ST14f: A1C2H2-C8H7 + O2 -> A1CHO-C7H6O + HCO { A = 4.58E+16 n = -1.39 E = 4.25 } #***#*** ST00f: A1C2H-C8H6 + OH -> A1-C6H6 + HCCO { A = 1.0E+13 n = .00 E = .00 } #=========================================================================# # # # Xylene Oxidation Chemistry # # Adapted from Toluene Chemistry # # # #=========================================================================# # Xylene # ------ # From A1CH3 (x2) XY00f: A1CH3CH3-C8H10 -> A1CH3CH2-C8H9 + H { A = 2.50E+18 n = -0.60 E = 396.59 } XY01f: A1CH3CH3-C8H10 -> A1CH3*-C7H7 + CH3 { A = 4.32E+29 n = -3.58 E = 460.93 } # From A1CH3+R (x2) XY02f: A1CH3CH3-C8H10 + H -> A1CH3CH2-C8H9 + H2 { A = 1.29E+01 n = 3.98 E = 14.16 } XY03f: A1CH3CH3-C8H10 + O -> A1CH3CH2-C8H9 + OH { A = 2.36E+00 n = 4.09 E = 10.65 } XY04f: A1CH3CH3-C8H10 + OH -> A1CH3CH2-C8H9 + H2O { A = 3.54E+05 n = 2.39 E = -2.52 } XY05f: A1CH3CH3-C8H10 + O2 -> A1CH3CH2-C8H9 + HO2 { A = 4.36E+07 n = 2.50 E = 192.65 } XY06f: A1CH3CH3-C8H10 + HO2 -> A1CH3CH2-C8H9 + H2O2 { A = 1.87E+05 n = 2.50 E = 61.44 } XY07f: A1CH3CH3-C8H10 + CH3 -> A1CH3CH2-C8H9 + CH4 { A = 8.44E+14 n = .00 E = 93.12 } # From A1CH3+X (x2) XY09f: A1CH3CH3-C8H10 + H -> A1CH3-C7H8 + CH3 { A = 4.62E+06 n = 2.17 E = 17.42 } XY10f: A1CH3CH3-C8H10 + OH -> HOA1CH3-C7H8O + CH3 { A = 1.57E+03 n = 2.88 E = 13.48 } # !!!! CAREFUL !!!! # Path from Bounaceur et al. 2005 # Rate from A1+O (x2/3) XY11 : A1CH3CH3-C8H10 + O -> A1CH3-C7H8 + CO + 2 H { A = 1.82E+08 n = 1.55 E = 12.93 } # Xylyl radical # ------------- # Path from Bournaceur et al. 2005 # Rate from A1CH2 XY12 : A1CH3CH2-C8H9 -> A1-C6H6 + H + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } XY13f: A1CH3CH2-C8H9 + H -> A1CH3*-C7H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } # Total rate from A1CH2+O # Branching ratio from A1CH2O decomposition XY14f: A1CH3CH2-C8H9 + O -> A1CH3CHO-C8H8O + H { A = 4.37e+18 n = -1.34 E = 6.66 } XY15f: A1CH3CH2-C8H9 + O -> A1CH3*-C7H7 + CH2O { A = 5.99E+23 n = -2.47 E = 67.75 } XY16f: A1CH3CH2-C8H9 + O -> A1CH3-C7H8 + HCO { A = 1.97E+22 n = -2.36 E = 34.11 } XY17 : A1CH3CH2-C8H9 + OH -> A1CH3CHO-C8H8O + H2 { A = 2.00E+13 n = .00 E = .00 } # From A1CH2+O2 # Addition from Murakami et al. 2009 # Peroxy isomerization from Canneaux et al. 2008 XY18f: A1CH3CH2-C8H9 + O2 -> A1CH3CHO-C8H8O + OH { A = 1.38E+02 n = 2.42 E = 31.13 } XY19f: A1CH3CH2-C8H9 + O2 -> OA1CH3-C7H7O + CH2O { A = 6.57E+03 n = 1.87 E = 20.93 } # Total rate from A1CH2+O # Branching ratio from A1CH2O decomposition XY201: A1CH3CH2-C8H9 + HO2 -> A1CH3CHO-C8H8O + H + OH { A = 2.28E+13 n = -0.31 E = -2.75 } XY202: A1CH3CH2-C8H9 + HO2 -> A1CH3*-C7H7 + CH2O + OH { A = 3.13E+18 n = -1.44 E = 58.34 } XY203: A1CH3CH2-C8H9 + HO2 -> A1CH3-C7H8 + HCO + OH { A = 1.03E+17 n = -1.33 E = 24.70 } # From A-C3H5 + C3H3 (x2.0) XY22 : A1CH3CH2-C8H9 + C3H3 -> A2CH3-C11H10 + 2 H { A = 4.32E+39 n = -7.74 E = 99.80 } # Tolualdehyde # ------------ # From A1CH3 & A1CHO decomposition XY23f: A1CH3CHO-C8H8O -> A1CHOCH2-C8H7O + H { A = 1.25E+18 n = -0.60 E = 396.59 } XY24 : A1CH3CHO-C8H8O -> A1--C6H5 + CO + CH3 { A = 2.16E+29 n = -3.58 E = 460.93 } XY25 : A1CH3CHO-C8H8O -> A1CH3*-C7H7 + CO + H { A = 2.10E+16 n = .00 E = 342.00 } # From A1CH3+R XY26f: A1CH3CHO-C8H8O + H -> A1CHOCH2-C8H7O + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } XY27f: A1CH3CHO-C8H8O + O -> A1CHOCH2-C8H7O + OH { A = 1.18E+00 n = 4.09 E = 10.65 } XY28f: A1CH3CHO-C8H8O + OH -> A1CHOCH2-C8H7O + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } XY29f: A1CH3CHO-C8H8O + O2 -> A1CHOCH2-C8H7O + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 } XY30f: A1CH3CHO-C8H8O + HO2 -> A1CHOCH2-C8H7O + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 } XY31f: A1CH3CHO-C8H8O + CH3 -> A1CHOCH2-C8H7O + CH4 { A = 4.22E+14 n = .00 E = 93.12 } # From A1CHO+R XY33 : A1CH3CHO-C8H8O + H -> A1CH3*-C7H7 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 } XY34 : A1CH3CHO-C8H8O + O -> A1CH3*-C7H7 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 } XY35 : A1CH3CHO-C8H8O + OH -> A1CH3*-C7H7 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 } XY36 : A1CH3CHO-C8H8O + O2 -> A1CH3*-C7H7 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 } XY37 : A1CH3CHO-C8H8O + HO2 -> A1CH3*-C7H7 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 } XY38 : A1CH3CHO-C8H8O + CH3 -> A1CH3*-C7H7 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 } # From A1CH3+H - substitution XY39f: A1CH3CHO-C8H8O + H -> A1CH3-C7H8 + HCO { A = 2.31E+06 n = 2.17 E = 17.42 } XY40f: A1CH3CHO-C8H8O + H -> A1CHO-C7H6O + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 } # From A1CH3+OH - substitution XY41f: A1CH3CHO-C8H8O + OH -> HOA1CH3-C7H8O + HCO { A = 7.83E+02 n = 2.88 E = 13.48 } XY42 : A1CH3CHO-C8H8O + OH -> A1O-C6H5O + H + CO + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 } # Tolualdehyde radical # -------------------- # Total rate from A1CH2+O # Branching ratio from A1CH2O decomposition XY43f: A1CHOCH2-C8H7O + O -> A1CHOCHO-C8H6O2 + H { A = 4.37e+18 n = -1.34 E = 6.66 } XY44 : A1CHOCH2-C8H7O + O -> A1--C6H5 + CO + CH2O { A = 5.99E+23 n = -2.47 E = 67.75 } XY45f: A1CHOCH2-C8H7O + O -> A1CHO-C7H6O + HCO { A = 1.97E+22 n = -2.36 E = 34.11 } XY46 : A1CHOCH2-C8H7O + OH -> A1CHOCHO-C8H6O2 + H2 { A = 2.00E+13 n = .00 E = .00 } XY47f: A1CHOCH2-C8H7O + O2 -> A1CHOCHO-C8H6O2 + OH { A = 1.38E+02 n = 2.42 E = 31.98 } XY48 : A1CHOCH2-C8H7O + HO2 -> A1CHOCHO-C8H6O2 + OH + H { A = 1.19E+09 n = 1.03 E = -9.41 } # Phthalaldehyde # -------------- # From A1CHO decomposition (x2) XY50 : A1CHOCHO-C8H6O2 -> A1--C6H5 + 2 CO + H { A = 4.20E+16 n = .00 E = 342.00 } # From A1CHO+R (x2) XY51 : A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + CO + H { A = 8.18E+09 n = 1.16 E = 10.06 } XY52 : A1CHOCHO-C8H6O2 + O -> A1CHO-C7H6O + CO + O { A = 1.17E+13 n = .00 E = 7.57 } XY53 : A1CHOCHO-C8H6O2 + OH -> A1CHO-C7H6O + CO + OH { A = 5.78E+08 n = 1.35 E = -6.58 } XY54 : A1CHOCHO-C8H6O2 + O2 -> A1CHO-C7H6O + CO + O2 { A = 2.40E+05 n = 2.50 E = 157.13 } XY55 : A1CHOCHO-C8H6O2 + HO2 -> A1CHO-C7H6O + CO + HO2 { A = 8.18E+04 n = 2.50 E = 42.69 } XY56 : A1CHOCHO-C8H6O2 + CH3 -> A1CHO-C7H6O + CO + CH3 { A = 6.98E-08 n = 6.21 E = 6.82 } # From A1CH3+X (x2) - substitution XY57f: A1CHOCHO-C8H6O2 + H -> A1CHO-C7H6O + HCO { A = 4.62E+06 n = 2.17 E = 17.42 } XY58 : A1CHOCHO-C8H6O2 + OH -> A1O-C6H5O + H + CO + HCO { A = 1.57E+03 n = 2.88 E = 13.48 } #=========================================================================# # # # alpha-MethylNaphthalene chemistry # # Adapted from Toluene chemistry # # # #=========================================================================# # MethylNaphthalene # ----------------- N01f: A2CH3-C11H10 + H -> A2-C10H8 + CH3 { A = 2.31E+06 n = 2.17 E = 17.42 } N02f: A2CH3-C11H10 + OH -> A2OH-C10H8O + CH3 { A = 7.83E+02 n = 2.88 E = 13.48 } # Collision Limit at 298K N04f: A2CH3-C11H10 -> A2CH2-C11H9 + H { A = 1.25E+18 n = -0.60 E = 396.59 } N05f: A2CH3-C11H10 -> A2--C10H7 + CH3 { A = 3.20E+34 n = -5.02 E = 478.03 } N06f: A2CH2-C11H9 + H -> A2--C10H7 + CH3 { A = 5.83E+67 n =-14.15 E = 285.89 } N07f: A2CH2-C11H9 -> C9H7 + C2H2 { A = 8.20E+14 n = .00 E = 337.55 } N08f: A2CH3-C11H10 + H -> A2CH2-C11H9 + H2 { A = 6.47E+00 n = 3.98 E = 14.16 } N09f: A2CH3-C11H10 + O -> A2CH2-C11H9 + OH { A = 1.18E+00 n = 4.09 E = 10.65 } N10f: A2CH3-C11H10 + OH -> A2CH2-C11H9 + H2O { A = 1.77E+05 n = 2.39 E = -2.52 } N11f: A2CH3-C11H10 + O2 -> A2CH2-C11H9 + HO2 { A = 2.18E+07 n = 2.50 E = 192.65 } N12f: A2CH3-C11H10 + CH3 -> A2CH2-C11H9 + CH4 { A = 4.22E+14 n = .00 E = 93.12 } N13f: A2CH3-C11H10 + HO2 -> A2CH2-C11H9 + H2O2 { A = 9.33E+04 n = 2.50 E = 61.44 } N14 : A2CH3-C11H10 + O -> A2-C10H8 + CO + 2 H { A = 1.10E+13 n = .00 E = 18.96 } N15 : A2CH3-C11H10 + O -> C9H7 + CH3 + CO { A = 1.47E+13 n = .00 E = 18.96 } # Methylene-Naphthyl # ------------------ N16f: A2CH2-C11H9 + O -> A2CH2O-C11H9O { A = 2.28E+14 n = .00 E = .00 } N17 : A2CH2-C11H9 + OH -> A2CH2O-C11H9O + H { A = 2.00E+13 n = .00 E = .00 } N18f: A2CH2-C11H9 + HO2 -> A2CH2O-C11H9O + OH { A = 1.19E+09 n = 1.03 E = -9.41 } # From A-C3H5 + C3H3 (x2.0) N18 : A2CH2-C11H9 + C3H3 -> A3-C14H10 + 2 H { A = 4.32E+39 n = -7.74 E = 99.80 } N20f: A2CH2-C11H9 + O2 -> A2CHO-C11H8O + OH { A = 3.76E+15 n = -1.55 E = 47.37 } N21f: A2CH2-C11H9 + O2 -> A2O-C10H7O + CH2O { A = 3.08E+09 n = 0.37 E = 70.75 } # Methoxy-Naphthyl # ---------------- N22f: A2CH2O-C11H9O -> A2CHO-C11H8O + H { A = 5.26E+28 n = -5.08 E = 93.09 } N23f: A2CH2O-C11H9O -> A2--C10H7 + CH2O { A = 7.21E+33 n = -6.21 E = 154.18 } N24f: A2CH2O-C11H9O + H -> A2CHO-C11H8O + H2 { A = 1.33E+13 n = .00 E = .00 } N25f: A2CH2O-C11H9O + O -> A2CHO-C11H8O + OH { A = 6.67E+12 n = .00 E = .00 } N26f: A2CH2O-C11H9O + OH -> A2CHO-C11H8O + H2O { A = 3.33E+12 n = .00 E = .00 } N27f: A2CH2O-C11H9O + O2 -> A2CHO-C11H8O + HO2 { A = 2.85E-13 n = 7.60 E = -14.77 } # Naphthaldehyde # -------------- N28 : A2CHO-C11H8O -> A2--C10H7 + CO + H { A = 2.10E+16 n = .00 E = 342.00 } N29 : A2CHO-C11H8O + H -> A2--C10H7 + CO + H2 { A = 4.09E+09 n = 1.16 E = 10.06 } N30 : A2CHO-C11H8O + O -> A2--C10H7 + CO + OH { A = 5.84E+12 n = .00 E = 7.57 } N31 : A2CHO-C11H8O + OH -> A2--C10H7 + CO + H2O { A = 2.89E+08 n = 1.35 E = -6.58 } N32 : A2CHO-C11H8O + O2 -> A2--C10H7 + CO + HO2 { A = 1.20E+05 n = 2.50 E = 157.13 } N33 : A2CHO-C11H8O + HO2 -> A2--C10H7 + CO + H2O2 { A = 4.09E+04 n = 2.50 E = 42.69 } N34 : A2CHO-C11H8O + CH3 -> A2--C10H7 + CO + CH4 { A = 3.49E-08 n = 6.21 E = 6.82 } #==========================================================================# # # # Benzene Oxidation Chemistry # # # # "Detailed kinetic modeling of benzene and toluene oxidation # # at high temperatures" # # Zoran M. Djurisic - Master's Thesis # # http://diesel.me.berkeley.edu/~zoran/publications/2000_MS_Thesis/ # # # #==========================================================================# ########## Benzene oxidation ########## # Benzene # ------- # Miller & Klippenstein 2003 (1bar) # Updated to include HPL from Harding et al. 2005 OX00f: A1-C6H6 -> A1--C6H5 + H { A = 1.29E+61 n =-12.48 E = 619.59 } # Wang et al. 2000 OX01f: A1--C6H5 + M3 -> O-C6H4 + H + M3 { A = 1.00E+84 n =-18.87 E = 376.98 Ai= 4.30E+12 ni= 0.62 Ei= 323.43 fcA = 0.098 fctA = 696 fcb = 0.902 fctb = 358 fcc = 1.0 fctc = 3856 } OX02f: C4H2 + C2H2 -> O-C6H4 { A = 5.00E+78 n =-19.31 E = 284.18 } # Mebel & Lin 1997 OX03f: A1-C6H6 + H -> A1--C6H5 + H2 { A = 6.02E+08 n = 1.80 E = 68.42 } # *** NEW *** # Seta, Nakajima & Miyoshi 2006 OX04f: A1-C6H6 + OH -> A1--C6H5 + H2O { A = 2.34E+04 n = 2.68 E = 3.07 } OX05f: A1-C6H6 + OH -> A1OH-C6H6O + H { A = 1.32E+02 n = 3.25 E = 23.39 } # *** NEW *** # From C2H4 + O2 (x1.5) # Hua, Ruscic, Wang 2005 # Backward ~ 2e12 OX06f: A1-C6H6 + O2 -> A1--C6H5 + HO2 { A = 4.34E+14 n = .00 E = 269.00 } # *** NEW *** # Taatjes, Wang, et al. 2010 OX99f: A1-C6H6 + O -> A1O-C6H5O + H { A = 2.74E+08 n = 1.55 E = 12.93 } OX07f: A1-C6H6 + O -> A1O-C6H5O + H { A = 1.99E+07 n = 1.80 E = 16.63 } OX08f: A1-C6H6 + O -> A1OH-C6H6O { A = 2.03E+12 n = 0.30 E = 18.42 } OX09f: A1-C6H6 + O -> C5H6 + CO { A = 5.80E+16 n = -0.77 E = 63.98 } # Lindsted & Skevis 1994 (x2.0) OX10f: A1-C6H6 + O -> A1--C6H5 + OH { A = 4.00E+13 n = .00 E = 61.50 } # Phenyl radical # -------------- # *** NEW *** # da Silva, Chen & Bozzelli 2007 # From 3/4-methylphenyl + O2 OX11f: A1--C6H5 + O2 -> A1O-C6H5O + O { A = 8.57E+20 n = -2.27 E = 30.08 } # Frank, Herzler, Just & Wahl 1994 OX12f: A1--C6H5 + O2 -> OC6H4O + H { A = 3.00E+13 n = .00 E = 37.58 } OX13f: A1--C6H5 + O -> A1O-C6H5O { A = 1.00E+14 n = .00 E = .00 } OX14f: A1--C6H5 + OH -> A1O-C6H5O + H { A = 3.00E+13 n = .00 E = .00 } OX15f: A1--C6H5 + HO2 -> A1O-C6H5O + OH { A = 3.00E+13 n = .00 E = .00 } # Tokmakov & Lin 1999/2002 OX16f: A1--C6H5 + CH4 -> A1-C6H6 + CH3 { A = 3.89E-03 n = 4.57 E = 22.00 } # Phenol # ------ # Xu & Lin 2006 # Rates for 1 atm # Formation of CO x0.765 to better match Horn & Roy 1989 OX17f: A1OH-C6H6O -> C5H6 + CO { A = 6.59E+15 n = -0.61 E = 310.11 } OX18f: A1OH-C6H6O -> A1O-C6H5O + H { A = 1.01E+71 n =-15.92 E = 522.12 } # *** NEW *** # From CH3OH+R # Jodkowski, Rayez, & Rayez 1999 OX19f: A1OH-C6H6O + H -> A1O-C6H5O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 } OX20f: A1OH-C6H6O + OH -> A1O-C6H5O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 } OX21f: A1OH-C6H6O + CH3 -> A1O-C6H5O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 } # Brezinsky et al. 1998 OX22f: A1OH-C6H6O + O2 -> A1O-C6H5O + HO2 { A = 7.32E+13 n = .00 E = 173.22 } # Phenoxy radical # 2-B1 state for O=C6H5 # --------------------- # Murakami et al. 2003 OX23f: A1O-C6H5O -> CO + C5H5 { A = 2.90E+10 n = .00 E = 152.40 } # From C2H5 + O (x2) OX24f: A1O-C6H5O + O -> OC6H4O + H { A = 6.34E+13 n = 0.03 E = -1.65 } # *** NEW *** # From A-C3H5 + O2 - Total rate (x3/2) OX25f: A1O-C6H5O + O2 -> OC6H4O + OH { A = 6.51E+07 n = 1.30 E = 73.92 } # p-Benzoquinone # Thermoprop & Reactions for para # ------------------------------- OX26f: OC6H4O -> C5H4O + CO { A = 7.40E+11 n = .00 E = 246.86 } OX27f: OC6H4O + H -> T-C5H5O + CO { A = 4.30E+09 n = 1.45 E = 16.18 } OX28 : OC6H4O + O -> CH2CO + C2H2 + 2 CO { A = 3.00E+13 n = .00 E = 20.92 } ########## Naphthalene oxidation ########## # Naphthalene # 5/3 of the rate for A1 # ---------------------- OX30f: A2-C10H8 + O -> A2O-C10H7O + H { A = 1.83E+13 n = .00 E = 18.95 } OX31f: A2-C10H8 + O -> A2OH-C10H8O { A = 1.83E+13 n = .00 E = 18.95 } OX32f: A2-C10H8 + OH -> A2OH-C10H8O + H { A = 2.20E+02 n = 3.25 E = 23.39 } # Naphthyl radical # Full rate for A1- # ----------------- OX33f: A2--C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } OX34f: A2*-C10H7 + O2 -> A2O-C10H7O + O { A = 8.57E+20 n = -2.27 E = 30.08 } OX35 : A2--C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 } OX36 : A2*-C10H7 + O2 -> C9H6O + CO + H { A = 3.00E+13 n = .00 E = 37.58 } OX37f: A2--C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 } OX38f: A2*-C10H7 + O -> A2O-C10H7O { A = 1.00E+14 n = .00 E = .00 } OX39f: A2--C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 } OX40f: A2*-C10H7 + OH -> A2O-C10H7O + H { A = 3.00E+13 n = .00 E = .00 } # Naphthol # Full rate for A1OH # ------------------ OX41f: A2OH-C10H8O -> C9H8 + CO { A = 8.62E+15 n = -0.61 E = 310.11 } OX42f: A2OH-C10H8O -> A2O-C10H7O + H { A = 1.01E+71 n =-15.92 E = 522.12 } OX43f: A2OH-C10H8O + H -> A2O-C10H7O + H2 { A = 6.83E+01 n = 3.40 E = 30.26 } OX44f: A2OH-C10H8O + OH -> A2O-C10H7O + H2O { A = 1.73E+01 n = 3.40 E = -4.78 } OX45f: A2OH-C10H8O + CH3 -> A2O-C10H7O + CH4 { A = 3.70E-04 n = 4.70 E = 20.20 } # Naphthoxy radical # Full rate for A1O # ----------------- OX46f: A2O-C10H7O -> C9H7 + CO { A = 2.90E+10 n = .00 E = 152.40 } OX47 : A2O-C10H7O + O -> C9H6O + CO + H { A = 1.68E+14 n = .00 E = .00 } OX48 : A2O-C10H7O + O2 -> C9H6O + CO + OH { A = 6.51E+07 n = 1.30 E = 73.92 } ########## Higher PAH oxidation ########## # From A1-+O2 OX50 : A3--C14H9 + O2 -> A2C2H2B-C12H9 + 2 CO { A = 8.57E+20 n = -2.27 E = 30.08 } OX51 : A3*-C14H9 + O2 -> A2C2H2A-C12H9 + 2 CO { A = 8.57E+20 n = -2.27 E = 30.08 } OX52 : A4--C16H9 + O2 -> A3--C14H9 + 2 CO { A = 8.57E+20 n = -2.27 E = 30.08 } OX53 : A2R5--C12H7 + O2 -> A2--C10H7 + 2 CO { A = 8.57E+20 n = -2.27 E = 30.08 } OX54 : A3R5--C16H9 + O2 -> A3--C14H9 + 2 CO { A = 8.57E+20 n = -2.27 E = 30.08 } # From A1+OH # Rescaled by number of active sites OX60 : A3-C14H10 + OH -> A2C2HA-C12H8 + CH3 + CO { A = 1.10E+02 n = 3.25 E = 23.39 } OX61 : A3-C14H10 + OH -> A2C2HB-C12H8 + CH3 + CO { A = 1.10E+02 n = 3.25 E = 23.39 } OX62 : A4-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } OX63 : A2R5-C12H8 + OH -> A2-C10H8 + HCCO { A = 1.76E+02 n = 3.25 E = 23.39 } OX64 : A3R5-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } OX65 : A4R5-C18H10 + OH -> A4-C16H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } OX66 : FLTN-C16H10 + OH -> A3-C14H10 + HCCO { A = 2.20E+02 n = 3.25 E = 23.39 } ################################# # n-C12H26 sub-mechanism # ################################# #RELATED TO BASE MECHANISM ################################# DD12: C2H3 + C2H5 -> P-C4H8 { a = 9.000e+12 n = 0.000 E = 0.000 } DD13: C2H5 + O2 -> CH3CHO + OH { a = 8.265e+02 n = 2.410 E = 22.112 } DD14: C2H5 + C2H3 -> 2 C2H4 { a = 6.859e+11 n = 0.110 E = -17.991 } DD15: CH3O2 + C2H5 -> CH3O + C2H5O { a = 8.000e+12 n = 0.000 E = -4.184 } DD19: A-C3H4 + O -> C2H2 + CH2O { a = 3.000e-03 n = 4.610 E = -17.753 } DD20: A-C3H5 + C2H5 -> C2H4 + C3H6 { a = 4.000e+11 n = 0.000 E = 0.000 } DD21: C2H3CHO + CH3O2 -> C2H3 + CO + CH3O + OH { a = 3.010e+12 n = 0.000 E = 49.873 } DD22: C2H3CHO + C2H3 -> C2H3 + CO + C2H4 { a = 1.740e+12 n = 0.000 E = 35.313 } DD23: C2H3CHO + CH3O -> C2H3 + CO + CH3OH { a = 1.000e+12 n = 0.000 E = 13.807 } DD24: C3H7CHO + CH3O -> N-C3H7 + CO + CH3OH { a = 1.000e+12 n = 0.000 E = 13.807 } DD25: C3H7CHO + CH3O2 -> N-C3H7 + CO + CH3O + OH { a = 4.090e+04 n = 2.500 E = 42.677 } DD26: C3H7CHO + O -> N-C3H7 + CO + OH { a = 5.940e+12 n = 0.000 E = 7.816 } # --- C5H9 reactions --- # DD27f: C5H81-3-C5H8 + H -> C5H9 { a = 2.640e+13 n = 0.000 E = 9.037 } #COMMENTED: MCH SAKE - COMMENT (1) - RELEASE MAY 31 2013 #DD29: C5H9 + HO2 -> C5H10 + O2 { a = 1.961e+10 n = 0.563 E = -1.577 }#Need this? I doubt #SAME AS C4H7 RATE DD29: C5H9 + HO2 -> C5H10 + O2 { a = 3.0e+11 n = 0 E = 0 } # --- C5H10 reactions --- # DD37: C5H10 + CH3 -> C5H9 + CH4 { a = 3.690e+00 n = 3.310 E = 16.744 } DD38: C5H10 + HO2 -> C5H9 + H2O2 { a = 8.909e+00 n = 3.458 E = 41.964 } # --- C7H14 reactions --- # DD39: C7H14 + CH3 -> C7H13 + CH4 { a = 1.057e+01 n = 3.460 E = 22.933 } DD41: C7H14 + HO2 -> C7H13 + H2O2 { a = 4.42e+02 n = 3.370 E = 57.404 } DD43: C7H14 + OH -> CH2O + C6H13 { a = 1.000e+11 n = 0.000 E = -16.736 } DD56: CH3O2 + O -> CH3O + O2 { a = 3.600e+13 n = 0.000 E = 0.000 } DD57: CH3O2 + OH -> CH3OH + O2 { a = 6.000e+13 n = 0.000 E = 0.000 } DD58: CH3O2 + H -> CH3O + OH { a = 9.600e+13 n = 0.000 E = 0.000 } ################################# #START OF N-C12 SPECIFIC REACTIONS ################################## # --- OCHO reactions --- # DD44: OCHO + M0 -> H + CO2 + M0 { a = 5.318e+14 n = -0.353 E = 73.555 } DD45: H + CO2 + M0 -> OCHO + M0 { a = 7.500e+13 n = 0.000 E = 121.336 } # --- HOCHO reactions --- # DD46: HOCHO + O -> CO + 2 OH { a = 1.770e+18 n = -1.900 E = 12.447 } DD47: HOCHO + OH -> H2O + CO + OH { a = 1.850e+07 n = 1.510 E = -4.025 } DD48: HOCHO + HO2 -> H2O2 + CO + OH { a = 1.000e+12 n = 0.000 E = 49.873 } DD49: HOCHO -> CO + H2O { a = 2.450e+12 n = 0.000 E = 253.006 } DD50: HOCHO + H -> H2 + CO2 + H { a = 4.240e+06 n = 2.100 E = 20.368 } DD51: HOCHO + H -> H2 + CO + OH { a = 6.030e+13 n = -0.350 E = 12.502 } DD52: HOCHO + OH -> H2O + CO2 + H { a = 2.620e+06 n = 2.060 E = 3.833 } DD53: HOCHO -> HCO + OH { a = 3.471e+22 n = -1.542 E = 463.169 } DD54: HCO + OH -> HOCHO { a = 1.000e+14 n = 0.000 E = 0.000 } DD55: HOCHO + CH3 -> CH4 + CO + OH { a = 3.900e-07 n = 5.800 E = 9.205 } # --- HOCH2O reactions --- # DD59: HOCH2O -> HOCHO + H { a = 1.000e+14 n = 0.000 E = 62.342 } DD60: HOCHO + H -> HOCH2O { a = 1.123e+15 n = -0.295 E = 48.116 } DD61: HOCH2O -> CH2O + OH { a = 2.056e+21 n = -2.336 E = 107.654 } DD62: CH2O + OH -> HOCH2O { a = 4.500e+15 n = -1.100 E = 0.000 } # --- O2CHO reactions --- # DD66: CH2O + O2CHO -> HCO + HO2CHO { a = 1.990e+12 n = 0.000 E = 48.785 } DD67: O2CHO -> HCO + O2 { a = 9.959e+15 n = -1.126 E = 171.544 } DD68: HCO + O2 -> O2CHO { a = 1.200e+11 n = 0.000 E = -4.602 } # --- HO2CHO reactions --- # DD69: HO2CHO -> OCHO + OH { a = 5.010e+14 n = 0.000 E = 167.988 } DD70: OCHO + OH -> HO2CHO { a = 1.000e+13 n = 0.000 E = 0.000 } # --- CH3CO reactions --- # DD75: CH3CO + CH3 -> CH2CO + CH4 { a = 5.000e+13 n = 0.000 E = 0.000 } DD76f: CH3CO + M0 -> CH3 + CO + M0 { a = 1.200e+15 n = 0.000 E = 52.384 ai = 3.000e+12 ni = 0.000 Ei = 69.956 fca = 0.000e+00 fcta = 0.000e+00 fcb = 0.000e+00 fctb = 0.000e+00 fcc = 1.000e+00 fctc = 0.000e+00 } # --- CH3CO2 reactions --- # DD77: CH3CO2 + M0 -> CH3 + CO2 + M0 { a = 4.400e+15 n = 0.000 E = 43.932 } DD78: CH3 + CO2 + M0 -> CH3CO2 + M0 { a = 4.548e+08 n = 1.378 E = 73.304 } # --- CH3OCO reactions --- # DD79: CH3OCO -> CH3 + CO2 { a = 3.590e+14 n = -0.172 E = 66.986 } DD80: CH3 + CO2 -> CH3OCO { a = 4.760e+07 n = 1.540 E = 145.185 } DD81: CH3OCO -> CH3O + CO { a = 1.431e+15 n = -0.041 E = 99.454 } DD82: CH3O + CO -> CH3OCO { a = 1.550e+06 n = 2.020 E = 23.974 } # --- C2H5O2 reactions --- # DD83: C2H5O2 -> C2H4 + HO2 { a = 1.815e+38 n = -8.450 E = 158.532 } DD84: C2H5O2 -> C2H5 + O2 { a = 1.312e+62 n = -14.784 E = 205.769 } DD85: C2H5 + O2 -> C2H5O2 { a = 2.876e+56 n = -13.820 E = 61.170 } # --- CH3CO3 reactions --- # DD86: CH3CO3 + HO2 -> CH3CO3H + O2 { a = 1.750e+10 n = 0.000 E = -13.703 } DD87: H2O2 + CH3CO3 -> HO2 + CH3CO3H { a = 2.410e+12 n = 0.000 E = 41.572 } DD88: CH2O + CH3CO3 -> HCO + CH3CO3H { a = 1.990e+12 n = 0.000 E = 48.785 } DD89: CH3CO3 -> CH3CO + O2 { a = 6.863e+19 n = -1.949 E = 161.210 } DD90: CH3CO + O2 -> CH3CO3 { a = 1.200e+11 n = 0.000 E = -4.602 } # --- CH3CO3H reactions --- # DD91: CH3CO3H -> CH3CO2 + OH { a = 5.010e+14 n = 0.000 E = 167.988 } # --- C3H6O1-2-C3H6O reactions --- # DD92: C3H6 + HO2 -> C3H6O1-2-C3H6O + OH { a = 1.290e+12 n = 0.000 E = 62.342 } DD93: C3H6O1-2-C3H6O + OH -> CH2O + C2H3 + H2O { a = 5.000e+12 n = 0.000 E = 0.000 } DD94: C3H6O1-2-C3H6O + HO2 -> CH2O + C2H3 + H2O2 { a = 1.000e+13 n = 0.000 E = 62.760 } DD95: C3H6O1-2-C3H6O + O -> CH2O + C2H3 + OH { a = 8.430e+13 n = 0.000 E = 21.757 } DD96: C3H6O1-2-C3H6O -> C2H4 + CH2O { a = 6.000e+14 n = 0.000 E = 251.040 } DD97: C2H4 + CH2O -> C3H6O1-2-C3H6O { a = 2.970e+11 n = 1.000 E = 130.039 } DD98: C3H6O1-2-C3H6O + H -> CH2O + C2H3 + H2 { a = 2.630e+07 n = 2.000 E = 20.920 } DD99: C3H8 + OH -> I-C3H7 + H2O { a = 4.670e+07 n = 1.610 E = -0.146 } DD100: C3H8 + O -> I-C3H7 + OH { a = 5.490e+05 n = 2.500 E = 13.138 } DD101: H + C3H8 -> H2 + I-C3H7 { a = 1.170e+07 n = 2.400 E = 18.707 } DD102: C3H8 + HO2 -> I-C3H7 + H2O2 { a = 5.880e+04 n = 2.500 E = 62.174 } # --- C2H5CO reactions --- # DD105: C2H5CO -> C2H5 + CO { a = 2.460e+23 n = -3.208 E = 73.429 } DD106: C2H5 + CO -> C2H5CO { a = 1.510e+11 n = 0.000 E = 20.125 } # --- CH3COCH2 reactions --- # DD107: CH3COCH2 -> CH2CO + CH3 { a = 1.000e+14 n = 0.000 E = 129.704 } DD108: CH2CO + CH3 -> CH3COCH2 { a = 1.000e+11 n = 0.000 E = 25.104 } # --- C2H5CHO reactions --- # DD109: C2H5CHO + O -> C2H5CO + OH { a = 5.000e+12 n = 0.000 E = 7.489 } DD110: C2H5CHO + CH3 -> C2H5CO + CH4 { a = 2.608e+06 n = 1.780 E = 24.732 } DD111: C2H5CHO + H -> C2H5CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD112: C2H5CHO -> C2H5 + HCO { a = 1.496e+27 n = -3.205 E = 364.175 } DD113: C2H5 + HCO -> C2H5CHO { a = 1.810e+13 n = 0.000 E = 0.000 } DD114: C2H5CHO + HO2 -> C2H5CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD115: C2H5CHO + A-C3H5 -> C2H5CO + C3H6 { a = 1.700e+12 n = 0.000 E = 35.313 } DD116: C2H5CHO + CH3O2 -> C2H5CO + CH3O + OH { a = 3.010e+12 n = 0.000 E = 49.873 } DD117: C2H5CHO + OH -> C2H5CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } DD118: C2H5CHO + CH3O -> C2H5CO + CH3OH { a = 1.000e+12 n = 0.000 E = 13.807 } # --- CH3COCH2O reactions --- # DD119: CH3COCH2O -> CH3CO + CH2O { a = 3.732e+20 n = -2.176 E = 72.216 } DD120: CH3CO + CH2O -> CH3COCH2O { a = 1.000e+11 n = 0.000 E = 49.790 } # --- C3H6OOH1-2-C3H7O2 reactions --- # DD121: C3H6OOH1-2-C3H7O2 -> C3H6 + HO2 { a = 7.834e+15 n = -1.300 E = 66.735 } DD122: C3H6 + HO2 -> C3H6OOH1-2-C3H7O2 { a = 1.000e+11 n = 0.000 E = 46.024 } DD123: C3H6OOH1-2-C3H7O2 -> C3H6O1-2-C3H6O + OH { a = 6.000e+11 n = 0.000 E = 92.048 } # --- I-C3H7O2 reactions --- # DD124: I-C3H7O2 -> I-C3H7 + O2 { a = 3.132e+22 n = -2.167 E = 159.661 } DD125: I-C3H7 + O2 -> I-C3H7O2 { a = 7.540e+12 n = 0.000 E = 0.000 } DD126: I-C3H7O2 -> C3H6 + HO2 { a = 1.015e+43 n = -9.409 E = 173.594 } # --- N-C3H7O2 reactions --- # DD127: N-C3H7O2 + N-C3H7 -> 2 N-C3H7O { a = 7.000e+12 n = 0.000 E = -4.184 } DD128: N-C3H7O2 + C2H5 -> N-C3H7O + C2H5O { a = 7.000e+12 n = 0.000 E = -4.184 } DD129: N-C3H7O2 + C2H5O2 -> N-C3H7O + C2H5O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } DD130: N-C3H7O2 + A-C3H5 -> N-C3H7O + C3H5O { a = 7.000e+12 n = 0.000 E = -4.184 } DD131: N-C3H7O2 -> N-C3H7 + O2 { a = 2.400e+20 n = -1.616 E = 150.457 } DD132: N-C3H7 + O2 -> N-C3H7O2 { a = 4.520e+12 n = 0.000 E = 0.000 } DD133: N-C3H7O2 -> C3H6OOH1-2-C3H7O2 { a = 6.000e+11 n = 0.000 E = 112.340 } DD134: C3H6OOH1-2-C3H7O2 -> N-C3H7O2 { a = 1.117e+08 n = 0.583 E = 49.036 } DD135: N-C3H7O2 + CH3 -> N-C3H7O + CH3O { a = 7.000e+12 n = 0.000 E = -4.184 } DD136: N-C3H7O2 -> C3H6 + HO2 { a = 5.044e+38 n = -8.112 E = 169.410 } # --- CH3COCH2O2 reactions --- # DD137: CH3COCH2O2 -> CH3COCH2 + O2 { a = 2.021e+15 n = -0.956 E = 102.341 } DD138: CH3COCH2 + O2 -> CH3COCH2O2 { a = 1.200e+11 n = 0.000 E = -4.602 } DD139: HO2 + CH3COCH2O2 -> CH3COCH2O2H + O2 { a = 1.000e+12 n = 0.000 E = 0.000 } # --- CH3COCH2O2H reactions --- # DD140: CH3COCH2O2H -> CH3COCH2O + OH { a = 1.000e+16 n = 0.000 E = 179.912 } DD158f: C4H7 + C2H5 -> C6H12-1-C6H12 { a = 8.000e+12 n = 0.000 E = 0.000 } # --- C2H5COCH2 reactions --- # DD162: C2H5COCH2 -> CH2CO + C2H5 { a = 1.000e+14 n = 0.000 E = 146.440 } DD163: CH2CO + C2H5 -> C2H5COCH2 { a = 1.000e+11 n = 0.000 E = 0.000 } # --- P-C4H9O2 reactions --- # DD164: P-C4H9O2 -> P-C4H8 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } DD165: P-C4H9O2 -> P-C4H9 + O2 { a = 2.849e+20 n = -1.642 E = 150.331 } DD166: P-C4H9 + O2 -> P-C4H9O2 { a = 4.520e+12 n = 0.000 E = 0.000 } # --- C5H81-3-C5H8 reactions --- # DD167: C5H81-3-C5H8 + OH -> CH2O + C4H7 { a = 1.000e+12 n = 0.000 E = 0.000 } DD168: C5H81-3-C5H8 + OH -> C2H3CHO + C2H5 { a = 1.000e+12 n = 0.000 E = 0.000 } # --- C4H9CO reactions --- # DD171: C4H9CO -> N-C3H7 + CH2CO { a = 1.335e+13 n = -0.327 E = 149.405 } DD172: C4H9CO -> P-C4H9 + CO { a = 3.019e+13 n = 0.000 E = 146.572 } DD173: P-C4H9 + CO -> C4H9CO { a = 1.000e+11 n = -0.000 E = 0.000 } # --- N-C4H9CHO reactions --- # DD174: N-C4H9CHO + H -> C4H9CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD175: N-C4H9CHO + CH3 -> C4H9CO + CH4 { a = 1.700e+12 n = 0.000 E = 35.313 } DD176: N-C4H9CHO + OH -> C4H9CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } DD177: N-C4H9CHO + O2 -> C4H9CO + HO2 { a = 2.000e+13 n = 0.500 E = 176.565 } DD178: N-C4H9CHO + HO2 -> C4H9CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD179: N-C4H9CHO + O -> C4H9CO + OH { a = 5.000e+12 n = -0.000 E = 7.489 } DD180: N-C4H9CHO + CH3O2 -> C4H9CO + CH3O + OH { a = 1.000e+12 n = -0.000 E = 39.748 } # --- C5H10OOH1-3-C5H11O2 reactions --- # DD181: C5H10OOH1-3-C5H11O2 -> OH + CH2O + P-C4H8 { a = 8.283e+13 n = -0.170 E = 125.897 } # --- C5H11O2-1-C5H11O2 reactions --- # DD182: C5H11O2-1-C5H11O2 -> C5H11 + O2 { a = 2.338e+20 n = -1.620 E = 149.913 } DD183: C5H11 + O2 -> C5H11O2-1-C5H11O2 { a = 1.113e+10 n = 0.733 E = -6.052 } DD184f: C5H11O2-1-C5H11O2 -> C5H10OOH1-3-C5H11O2 { a = 2.500e+10 n = 0.000 E = 85.48 } DD186: C5H11O2-1-C5H11O2 -> C5H10 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } # --- NC5KET13-C5H10O3 reactions --- # DD187: NC5KET13-C5H10O3 -> C2H5CHO + CH2CHO + OH { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C5H10OOH1-3O2-C5H11O4 reactions --- # DD188: C5H10OOH1-3O2-C5H11O4 -> NC5KET13-C5H10O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 }#MARCH 13 2013 DD189: C5H10OOH1-3O2-C5H11O4 -> C5H10OOH1-3-C5H11O2 + O2 { a = 8.039e+22 n = -2.295 E = 158.866 } DD190: C5H10OOH1-3-C5H11O2 + O2 -> C5H10OOH1-3O2-C5H11O4 { a = 7.540e+12 n = 0.000 E = 0.000 } # --- C6H11 reactions --- # DD191: C6H11 -> C3H6 + A-C3H5 { a = 2.0E+12 n = 0.000 E = 125.4 }#=> 30 kcal/mol DD192: C6H11 -> C4H6 + C2H5 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C6H12-1-C6H12 reactions --- # DD197: C6H12-1-C6H12 -> 2 C3H6 { a = 4.000e+12 n = 0.000 E = 242.672 } #DD198: C6H12-1-C6H12 + HO2 -> C6H11 + H2O2 { a = 8.042e+02 n = 2.994 E = 45.388 } #CORRECTION DD198: C6H12-1-C6H12 + HO2 -> C6H11 + H2O2 { a = 3.79E+02 n = 3.370 E = 57.404 } DD199: C6H12-1-C6H12 + OH -> C5H11 + CH2O { a = 1.000e+11 n = -0.000 E = -16.736 } DD201: O2 + C6H12-1-C6H12 -> CH2O + N-C4H9CHO { a = 1.000e+14 n = 0.000 E = 154.808 } #DD202: C6H12-1-C6H12 + CH3 -> C6H11 + CH4 { a = 2.260e+01 n = 3.485 E = 22.038 } #CORRECTION DD202: C6H12-1-C6H12 + CH3 -> C6H11 + CH4 { a = 9.06 n = 3.460 E = 22.933 } #DD204: C6H12-1-C6H12 + O -> C6H11 + OH { a = 7.486e+05 n = 2.541 E = 7.340 } #CORRECTION DD204: C6H12-1-C6H12 + O -> C6H11 + OH { a = 3.31e+06 n = 2.45 E = 11.829 } #DD205: C6H12-1-C6H12 -> N-C3H7 + A-C3H5 { a = 1.000e+16 n = 0.000 E = 297.064 } #Use rate 2.5E+16 as mentioned in Sarathy et al. for alkene decomp. DD205: C6H12-1-C6H12 -> N-C3H7 + A-C3H5 { a = 2.500e+16 n = 0.000 E = 297.064 } DD206: N-C3H7 + A-C3H5 -> C6H12-1-C6H12 { a = 1.000e+13 n = 0.000 E = 0.000 } # --- C6H13 reactions --- # DD207: C6H13 + CH3O2 -> C6H13O-1-C6H13O + CH3O { a = 5.408e+18 n = -1.716 E = 10.486 } DD208: C6H13 -> C3H6 + N-C3H7 { a = 7.934e+11 n = 0.279 E = 128.848 } DD209: 2 C6H13 -> N-C12H26 { a = 4.775e+24 n = -3.432 E = 29.341 } DD210: N-C12H26 -> 2 C6H13 { a = 7.139e+24 n = -2.246 E = 370.781 } DD211: C6H13 -> C6H12-1-C6H12 + H { a = 1.018e+14 n = -0.277 E = 150.481 } DD212: C6H12-1-C6H12 + H -> C6H13 { a = 9.378e+12 n = 0.086 E = 6.452 } DD213: C6H13 + HO2 -> C6H13O-1-C6H13O + OH { a = 5.408e+18 n = -1.716 E = 10.486 } DD214: C6H13 -> C2H4 + P-C4H9 { a = 4.937e+25 n = -3.686 E = 142.868 } # --- C5H11CO reactions --- # DD218: C5H11CO -> C5H11 + CO { a = 9.979e+12 n = 0.000 E = 142.728 } DD219: C5H11 + CO -> C5H11CO { a = 1.826e+08 n = 0.768 E = -6.449 } DD220: C5H11CO -> P-C4H9 + CH2CO { a = 3.981e+16 n = -1.037 E = 171.620 } # --- N-C5H11CHO reactions --- # DD221: N-C5H11CHO + HO2 -> C5H11CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD222: N-C5H11CHO + O2 -> C5H11CO + HO2 { a = 2.000e+13 n = 0.500 E = 176.565 } DD223: N-C5H11CHO + CH3O2 -> C5H11CO + CH3O + OH { a = 1.000e+12 n = 0.000 E = 39.748 } DD224: N-C5H11CHO + O -> C5H11CO + OH { a = 5.000e+12 n = 0.000 E = 7.489 } DD225: N-C5H11CHO + OH -> C5H11CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } DD226: N-C5H11CHO + H -> C5H11CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD227: N-C5H11CHO + CH3 -> C5H11CO + CH4 { a = 1.700e+12 n = 0.000 E = 35.313 } # --- C6H13O-1-C6H13O reactions --- # DD228: C6H13O-1-C6H13O -> C5H11 + CH2O { a = 5.226e+20 n = -2.080 E = 103.889 } # --- C6H12OOH1-3-C6H13O2 reactions --- # DD232: C6H12OOH1-3-C6H13O2 -> OH + CH2O + C5H10 { a = 7.703e+13 n = -0.160 E = 125.897 } # --- C6H13O2-1-C6H13O2 reactions --- # DD233: 2 C6H13O2-1-C6H13O2 -> O2 + 2 C6H13O-1-C6H13O { a = 1.400e+16 n = -1.610 E = 7.782 } DD234: C6H13O2-1-C6H13O2 -> C6H12-1-C6H12 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } DD235f: C6H13O2-1-C6H13O2 -> C6H12OOH1-3-C6H13O2 { a = 2.500e+10 n = 0.000 E = 85.48 } DD237: C6H13 + C6H13O2-1-C6H13O2 -> 2 C6H13O-1-C6H13O { a = 5.408e+18 n = -1.716 E = 10.486 } DD238: C6H13O2-1-C6H13O2 -> C6H13 + O2 { a = 5.150e+20 n = -1.710 E = 149.745 } DD239: C6H13 + O2 -> C6H13O2-1-C6H13O2 { a = 3.492e+18 n = -1.716 E = 14.670 } DD240: C6H13O2-1-C6H13O2 + CH3O2 -> C6H13O-1-C6H13O + CH3O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } # --- NC6KET13-C6H12O3 reactions --- # DD241: NC6KET13-C6H12O3 -> C3H7CHO + CH2CHO + OH { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C6H12OOH1-3O2-C6H13O4 reactions --- # DD242: C6H12OOH1-3O2-C6H13O4 -> NC6KET13-C6H12O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 }#MARCH 13 2013 DD243: C6H12OOH1-3O2-C6H13O4 -> C6H12OOH1-3-C6H13O2 + O2 { a = 8.868e+22 n = -2.310 E = 158.908 } DD244: C6H12OOH1-3-C6H13O2 + O2 -> C6H12OOH1-3O2-C6H13O4 { a = 7.540e+12 n = 0.000 E = 0.000 } # --- C6H13CO reactions --- # DD249: C6H13CO -> C5H11 + CH2CO { a = 4.118e+26 n = -4.000 E = 154.895 } DD250: C6H13CO -> C4H9CO + C2H4 { a = 2.356e+06 n = 0.000 E = 38.339 } DD251: C6H13CO -> C6H13 + CO { a = 1.086e+13 n = 0.000 E = 117.899 } DD252: C6H13 + CO -> C6H13CO { a = 4.484e+16 n = -1.650 E = 13.900 } # --- N-C6H13CHO reactions --- # DD253: N-C6H13CHO + HO2 -> C6H13CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD254: N-C6H13CHO + H -> C6H13CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD255: N-C6H13CHO + CH3O2 -> C6H13CO + CH3O + OH { a = 1.000e+12 n = 0.000 E = 39.748 } DD256: N-C6H13CHO + O -> C6H13CO + OH { a = 5.000e+12 n = 0.000 E = 7.489 } DD257: N-C6H13CHO + CH3 -> C6H13CO + CH4 { a = 1.700e+12 n = 0.000 E = 35.313 } DD258: N-C6H13CHO + OH -> C6H13CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } # --- C7H13 reactions --- # HP27 : C7H13 -> A-C3H5 + P-C4H8 { a = 2.0E+12 n = 0.000 E = 125.4 } HP28 : C7H13 -> C4H7 + C3H6 { a = 2.0E+12 n = 0.000 E = 125.4 } #DEAL IT WITH MCH - COMMENT (4) #DD247: C7H13 -> C5H81-3-C5H8 + C2H5 { a = 7.455e+26 n = -3.917 E = 176.203 } #DD246: C7H13 -> C4H6 + N-C3H7 { a = 7.136e+11 n = 0.000 E = 120.734 } # --- C7H14OOH1-3-C7H15O2 reactions --- # DD259: C7H14OOH1-3-C7H15O2 -> OH + CH2O + C6H12-1-C6H12 { a = 2.147e+09 n = 1.230 E = 127.068 } # --- C7H15O2-1-C7H15O2 reactions --- # DD260f: C7H15O2-1-C7H15O2 -> C7H14OOH1-3-C7H15O2 { a = 2.500e+10 n = 0.000 E = 85.563 } DD261: C7H15O2-1-C7H15O2 -> C7H14 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } DD262: C7H15O2-1-C7H15O2 -> C7H15 + O2 { a = 2.657e+20 n = -1.670 E = 148.114 } DD263: C7H15 + O2 -> C7H15O2-1-C7H15O2 { a = 1.044e+20 n = -2.149 E = 18.957 } # --- NC7KET13-C7H14O3 reactions --- # DD264: NC7KET13-C7H14O3 -> N-C4H9CHO + CH2CHO + OH { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C7H14OOH1-3O2-C7H15O4 reactions --- # DD265: C7H14OOH1-3O2-C7H15O4 -> NC7KET13-C7H14O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 } DD266: C7H14OOH1-3O2-C7H15O4 -> C7H14OOH1-3-C7H15O2 + O2 { a = 1.367e+23 n = -2.370 E = 157.486 } DD267: C7H14OOH1-3-C7H15O2 + O2 -> C7H14OOH1-3O2-C7H15O4 { a = 7.540e+12 n = 0.000 E = 0.000 } # --- C8H15 reactions -- # DD270: C8H15 -> C2H3 + C6H12-1-C6H12 { a = 2.0E+12 n = 0.000 E = 125.4 } DD268: C8H15 -> A-C3H5 + C5H10 { a = 2.0E+12 n = 0.000 E = 125.4} DD269: C8H15 -> C5H9 + C3H6 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C8H16-1-C8H16 reactions --- # DD271: C8H16-1-C8H16 -> C5H10 + C3H6 { a = 3.980e+12 n = 0.000 E = 241.120 } DD273: C8H16-1-C8H16 + OH -> CH3CHO + C6H13 { a = 1.000e+11 n = 0.000 E = -16.736 } DD275: C8H16-1-C8H16 + OH -> CH2O + C7H15 { a = 1.000e+11 n = 0.000 E = -16.736 } DD276: C8H16-1-C8H16 + CH3 -> C8H15 + CH4 { a = 1.210e+01 n = 3.460 E = 22.933 } DD277: C8H16-1-C8H16 -> C5H11 + A-C3H5 { a = 2.500e+16 n = 0.000 E = 297.064 } DD278: H + C8H16-1-C8H16 -> C8H17 { a = 2.500e+11 n = 0.510 E = 10.962 } DD279: C8H17 -> C8H16-1-C8H16 + H { a = 2.504e+22 n = -2.425 E = 195.916 } DD280: C8H16-1-C8H16 + O -> C8H15 + OH { a = 4.420e+06 n = 2.450 E = 11.841 } DD281: C8H16-1-C8H16 + HO2 -> C8H15 + H2O2 { a = 5.060e+02 n = 3.370 E = 57.404 } # --- C8H17 reactions --- # DD282: C8H17 -> CH3 + C7H14 { a = 7.322e+14 n = -0.833 E = 118.041 } DD283: C7H14 + CH3 -> C8H17 { a = 3.389e+03 n = 2.493 E = 19.983 } DD284: C8H17 + O2 -> C8H17O2-1-C8H17O2 { a = 5.984e+22 n = -2.719 E = 46.104 } DD285: C8H17O2-1-C8H17O2 -> O2 + C8H17 { a = 7.736e+19 n = -1.551 E = 156.363 } DD286: C8H17 -> P-C4H8 + P-C4H9 { a = 4.600e+16 n = -1.413 E = 110.770 } DD287: C8H17 -> C2H4 + C6H13 { a = 1.168e+22 n = -2.405 E = 160.016 } DD288: C8H17 -> C2H5 + C6H12-1-C6H12 { a = 9.431e+10 n = 0.336 E = 100.547 } DD289: C8H17 -> C5H10 + N-C3H7 { a = 9.431e+10 n = 0.336 E = 100.547 } # --- C7H15CO reactions --- # DD290: C7H15CO -> C7H15 + CO { a = 1.181e+13 n = 0.000 E = 119.179 } DD291: C7H15 + CO -> C7H15CO { a = 1.892e+18 n = -2.125 E = 18.735 } DD292: C7H15CO -> C5H11CO + C2H4 { a = 2.353e+05 n = 0.000 E = 39.868 } DD293: C7H15CO -> C6H13 + CH2CO { a = 4.605e+25 n = -3.723 E = 152.644 } # --- N-C7H15CHO reactions --- # DD294: N-C7H15CHO + OH -> C7H15CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } DD295: N-C7H15CHO + HO2 -> C7H15CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD296: N-C7H15CHO + H -> C7H15CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD297: N-C7H15CHO + CH3O2 -> C7H15CO + CH3O + OH { a = 1.000e+12 n = 0.000 E = 39.748 } DD298: N-C7H15CHO + CH3 -> C7H15CO + CH4 { a = 1.700e+12 n = 0.000 E = 35.313 } # --- C8H17O2-1-C8H17O2 reactions --- # DD299: C8H17O2-1-C8H17O2 -> C8H16-1-C8H16 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } DD300f: C8H17O2-1-C8H17O2 -> C8OOH1-3-C8H17O2 { a = 2.500e+10 n = 0.000 E = 85.563 } # --- C8OOH1-3-C8H17O2 reactions --- # DD301f: C8OOH1-3-C8H17O2 + O2 -> C8OOH1-3O2-C8H17O4 { a = 7.540e+12 n = 0.000 E = 0.000 } DD302: C8OOH1-3-C8H17O2 -> OH + CH2O + C7H14 { a = 1.000e+13 n = 0.000 E = 125.520 } # --- C8KET1-3-C8H16O3 reactions --- # DD303: C8KET1-3-C8H16O3 -> OH + CH2CHO + N-C5H11CHO { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C8OOH1-3O2-C8H17O4 reactions --- # DD304: C8OOH1-3O2-C8H17O4 -> C8KET1-3-C8H16O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 } # --- C9H17 reactions --- # DD306: C9H17 -> A-C3H5 + C6H12-1-C6H12 { a = 2.0E+12 n = 0.000 E = 125.4 } DD307: C9H17 -> C5H9 + P-C4H8 { a = 2.0E+12 n = 0.000 E = 125.4 } DD305: C9H17 -> C2H3 + C7H14 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C9H18-1-C9H18 reactions --- # DD308: C9H18-1-C9H18 -> C6H13 + A-C3H5 { a = 2.500e+16 n = 0.000 E = 297.064 } DD309: C9H18-1-C9H18 + CH3 -> C9H17 + CH4 { a = 1.360e+01 n = 3.460 E = 22.933 } DD310: C9H18-1-C9H18 + OH -> CH3CHO + C7H15 { a = 1.000e+11 n = 0.000 E = -16.736 } DD311: C9H18-1-C9H18 + OH -> CH2O + C8H17 { a = 1.000e+11 n = -0.000 E = -16.736 } DD312: H + C9H18-1-C9H18 -> C9H19 { a = 2.500e+11 n = 0.510 E = 10.962 } DD313: C9H19 -> C9H18-1-C9H18 + H { a = 1.204e+22 n = -2.336 E = 195.759 } DD314: C9H18-1-C9H18 + HO2 -> C9H17 + H2O2 { a = 5.590e+02 n = 3.370 E = 57.404 } DD315: C9H18-1-C9H18 + O -> C9H17 + OH { a = 4.970e+06 n = 2.450 E = 11.841 } DD318: C9H18-1-C9H18 -> C6H12-1-C6H12 + C3H6 { a = 3.980e+12 n = 0.000 E = 241.120 } # --- C9H19 reactions --- # DD319: C9H19 -> C2H5 + C7H14 { a = 5.934e+09 n = 0.693 E = 101.293 } DD320: C9H19 + O2 -> C9H19O2-1-C9H19O2 { a = 2.878e+22 n = -2.630 E = 45.947 } DD321: C9H19O2-1-C9H19O2 -> O2 + C9H19 { a = 9.127e+19 n = -1.574 E = 156.479 } DD322: C9H19 -> C5H10 + P-C4H9 { a = 5.934e+09 n = 0.693 E = 101.293 } DD323: C9H19 -> C6H12-1-C6H12 + N-C3H7 { a = 5.839e+18 n = -1.902 E = 118.943 } DD324: C9H19 -> C2H4 + C7H15 { a = 5.962e+21 n = -2.324 E = 159.951 } # --- C8H17CO reactions --- # DD325: C8H17CO -> C8H17 + CO { a = 1.415e+13 n = 0.000 E = 122.753 } DD326: C8H17 + CO -> C8H17CO { a = 1.229e+21 n = -2.709 E = 46.069 } DD327: C8H17CO -> C7H15 + CH2CO { a = 4.255e+27 n = -4.249 E = 159.791 } DD328: C8H17CO -> C6H13CO + C2H4 { a = 3.508e+05 n = 0.000 E = 43.014 } # --- N-C8H17CHO reactions --- # DD329: N-C8H17CHO + HO2 -> C8H17CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD330: N-C8H17CHO + CH3O2 -> C8H17CO + CH3O + OH { a = 1.000e+12 n = 0.000 E = 39.748 } DD331: N-C8H17CHO + H -> C8H17CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD332: N-C8H17CHO + OH -> C8H17CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } # --- C9H19O2-1-C9H19O2 reactions --- # DD333: C9H19O2-1-C9H19O2 -> C9H18-1-C9H18 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } DD334f: C9H19O2-1-C9H19O2 -> C9OOH1-3-C9H19O2 { a = 2.500e+10 n = 0.000 E = 85.563 } # --- C9OOH1-3-C9H19O2 reactions --- # DD335: C9OOH1-3-C9H19O2 -> OH + CH2O + C8H16-1-C8H16 { a = 1.000e+13 n = 0.000 E = 125.520 } DD336f: C9OOH1-3-C9H19O2 + O2 -> C9OOH1-3O2-C9H19O4 { a = 7.540e+12 n = 0.000 E = 0.000 } # --- C9KET1-3-C9H18O3 reactions --- # DD337: C9KET1-3-C9H18O3 -> OH + CH2CHO + N-C6H13CHO { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C9OOH1-3O2-C9H19O4 reactions --- # DD338: C9OOH1-3O2-C9H19O4 -> C9KET1-3-C9H18O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 } # --- C10H19 reactions --- # DD339: C10H19 -> A-C3H5 + C7H14 { a = 2.0E+12 n = 0.000 E = 125.4 } DD341: C10H19 -> C8H15 + C2H4 { a = 2.0E+12 n = 0.000 E = 125.4 } DD342: C10H19 -> C5H9 + C5H10 { a = 2.0E+12 n = 0.000 E = 125.4 } DD340: C10H19 -> C2H3 + C8H16-1-C8H16 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C10H20-1-C10H20 reactions --- # DD343: C10H20-1-C10H20 + OH -> CH3CHO + C8H17 { a = 1.000e+11 n = -0.000 E = -16.736 } DD345: C10H20-1-C10H20 + CH3 -> C10H19 + CH4 { a = 1.510e+01 n = 3.460 E = 22.933 } DD346: C10H20-1-C10H20 + OH -> CH2O + C9H19 { a = 1.000e+11 n = 0.000 E = -16.736 } DD347: H + C10H20-1-C10H20 -> C10H21 { a = 2.500e+11 n = 0.510 E = 10.962 } DD348: C10H21 -> C10H20-1-C10H20 + H { a = 5.795e+23 n = -2.841 E = 196.891 } DD349: C10H20-1-C10H20 -> C7H15 + A-C3H5 { a = 2.500e+16 n = 0.000 E = 297.064 } DD350: C7H15 + A-C3H5 -> C10H20-1-C10H20 { a = 2.311e+20 n = -2.149 E = 18.957 } DD352: C10H20-1-C10H20 + HO2 -> C10H19 + H2O2 { a = 6.320e+02 n = 3.370 E = 57.404 } DD353: C10H20-1-C10H20 -> C7H14 + C3H6 { a = 3.980e+12 n = 0.000 E = 241.120 } DD354: C10H20-1-C10H20 + O -> C10H19 + OH { a = 5.520e+06 n = 2.450 E = 11.841 } # --- C10H21 reactions --- # DD355: C10H21 + O2 -> C10H21O2-1-C10H21O2 { a = 1.385e+24 n = -3.135 E = 47.079 } DD356: C10H21O2-1-C10H21O2 -> O2 + C10H21 { a = 4.084e+19 n = -1.459 E = 156.089 } DD357: C10H21 -> C2H4 + C8H17 { a = 2.911e+23 n = -2.830 E = 161.097 } DD358: C10H21 -> N-C3H7 + C7H14 { a = 3.251e+22 n = -3.006 E = 126.161 } DD359: C10H21 -> C6H12-1-C6H12 + P-C4H9 { a = 3.251e+22 n = -3.006 E = 126.161 } DD360: C10H21 -> C5H10 + C5H11 { a = 5.005e+13 n = -0.409 E = 121.556 } DD361: C10H21 -> C2H5 + C8H16-1-C8H16 { a = 4.509e+13 n = -0.397 E = 121.419 } # --- C9H19CO reactions --- # DD362: C9H19CO -> C9H19 + CO { a = 3.703e+13 n = 0.000 E = 135.210 } DD363: C9H19CO -> C8H17 + CH2CO { a = 3.503e+33 n = -5.906 E = 177.359 } DD364: C9H19CO -> C7H15CO + C2H4 { a = 1.109e+06 n = 0.000 E = 49.262 } # --- C10H21O2-1-C10H21O2 reactions --- # DD365f: C10H21O2-1-C10H21O2 -> C10OOH1-3-C10H21O2 { a = 2.500e+10 n = 0.000 E = 85.563 } DD366: C10H21O2-1-C10H21O2 -> C10H20-1-C10H20 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } # --- C10OOH1-3-C10H21O2 reactions --- # DD367f: C10OOH1-3-C10H21O2 + O2 -> C10OOH1-3O2-C10H21O4 { a = 7.540e+12 n = 0.000 E = 0.000 } DD368: C10OOH1-3-C10H21O2 -> OH + CH2O + C9H18-1-C9H18 { a = 1.000e+13 n = 0.000 E = 125.520 } # --- C10KET1-3-C10H20O3 reactions --- # DD369: C10KET1-3-C10H20O3 -> OH + CH2CHO + N-C7H15CHO { a = 1.000e+16 n = 0.000 E = 163.176 } # --- C10OOH1-3O2-C10H21O4 reactions --- # DD370: C10OOH1-3O2-C10H21O4 -> C10KET1-3-C10H20O3 + OH { a = 2.500e+10 n = 0.000 E = 96.55 } # --- C11H21 reactions --- # DD372: C11H21 -> A-C3H5 + C8H16-1-C8H16 { a = 2.0E+12 n = 0.000 E = 125.4 } DD371: C11H21 -> C5H9 + C6H12-1-C6H12 { a = 2.0E+12 n = 0.000 E = 125.4 } DD373: C11H21 -> C9H17 + C2H4 { a = 2.0E+12 n = 0.000 E = 125.4 } DD374: C11H21 -> C8H15 + C3H6 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C11H22-1-C11H22 reactions --- # DD375: C11H22-1-C11H22 -> C8H16-1-C8H16 + C3H6 { a = 3.980e+12 n = 0.000 E = 241.120 } DD378: C11H22-1-C11H22 -> C8H17 + A-C3H5 { a = 2.500e+16 n = 0.000 E = 297.064 } DD379: C11H22-1-C11H22 + HO2 -> C11H21 + H2O2 { a = 6.950e+02 n = 3.370 E = 57.404 } DD380: C11H22-1-C11H22 + O -> C11H21 + OH { a = 6.070e+06 n = 2.450 E = 11.841 } DD381: C11H22-1-C11H22 + CH3 -> C11H21 + CH4 { a = 1.660e+01 n = 3.460 E = 22.933 } # --- C11H23-1-C11H23 reactions --- # DD382f: C11H23-1-C11H23 + O2 -> C11H23O2-1-C11H23O2 { a = 4.520e+12 n = 0.000 E = 0.000 } DD383f: C11H23-1-C11H23 + CH3 -> N-C12H26 { a = 1.000e+13 n = 0.000 E = 0.000 } DD384: C11H23-1-C11H23 -> C2H4 + C9H19 { a = 9.120e+11 n = 0.310 E = 113.964 } DD385: C11H23-1-C11H23 -> C11H22-1-C11H22 + H { a = 1.891e+12 n = 0.294 E = 149.812 } # --- C11H23O2-1-C11H23O2 reactions --- # DD386: C11H23O2-1-C11H23O2 -> C11H22-1-C11H22 + HO2 { a = 4.308e+36 n = -7.500 E = 165.310 } # --- C12H23 reactions --- # DD391: C12H23 -> A-C3H5 + C9H18-1-C9H18 { a = 2.0E+12 n = 0.000 E = 125.4 } DD387: C12H23 -> C8H15 + P-C4H8 { a = 2.0E+12 n = 0.000 E = 125.4 } DD388: C12H23 -> C5H9 + C7H14 { a = 2.0E+12 n = 0.000 E = 125.4 } DD389: C12H23 -> C10H19 + C2H4 { a = 2.0E+12 n = 0.000 E = 125.4 } DD390: C12H23 -> C9H17 + C3H6 { a = 2.0E+12 n = 0.000 E = 125.4 } # --- C12H24 reactions --- # DD392: C12H24 + OH -> CH3CHO + C10H21 { a = 1.056e+06 n = 1.342 E = -28.987 } DD393: C12H24 + OH -> CH2O + C11H23-1-C11H23 { a = 1.381e+09 n = 0.000 E = -36.926 } DD394: C12H24 + OH -> C2H5CHO + C9H19 { a = 9.347e+14 n = -1.293 E = -9.677 } DD395: C12H24 -> C5H9 + C7H15 { a = 3.706e+21 n = -1.977 E = 297.141 } DD396: C12H24 + OH -> N-C5H11CHO + C6H13 { a = 1.481e+17 n = -1.905 E = 7.300 } DD398: C12H24 + OH -> C3H7CHO + C8H17 { a = 1.371e+14 n = -1.082 E = -10.002 } DD401: C12H24 -> C9H19 + A-C3H5 { a = 1.756e+00 n = 4.327 E = 252.628 } DD402: C12H24 + OH -> N-C4H9CHO + C7H15 { a = 3.362e+17 n = -1.933 E = 6.777 } DD404: H + C12H24 -> C12H25 { a = 4.335e+05 n = 2.187 E = -7.611 } DD405: C12H25 -> C12H24 + H { a = 1.830e+12 n = 0.309 E = 152.536 } DD403: C12H24 + O -> C12H23 + OH { a = 6.620e+06 n = 2.450 E = 11.841 } DD397: C12H24 + HO2 -> C12H23 + H2O2 { a = 7.580e+02 n = 3.370 E = 57.404 } # --- C12H25 reactions --- # DD406: C12H25 -> P-C4H8 + C8H17 { a = 7.870e+16 n = -1.223 E = 128.372 } DD407: C12H25 + HO2 -> C12H25O + OH { a = 7.000e+12 n = -0.000 E = -4.184 } DD408: C12H25 + O2 -> C12H25O2 { a = 8.973e+13 n = -0.324 E = 2.235 } DD409: C12H25O2 -> O2 + C12H25 { a = 2.237e+25 n = -2.989 E = 165.486 } DD410: C12H25 -> CH3 + C11H22-1-C11H22 { a = 1.184e+15 n = -0.636 E = 135.573 } DD411: C12H25 + CH3O2 -> C12H25O + CH3O { a = 1.037e+16 n = -0.952 E = 2.505 } DD412: C12H25 -> C2H4 + C10H21 { a = 9.555e-06 n = 5.098 E = 85.106 } DD413: C12H25 -> C5H10 + C7H15 { a = 2.100e+08 n = 1.213 E = 106.139 } DD414: C12H25 -> C12H24 + H { a = 2.518e+11 n = 0.397 E = 147.374 } DD415: C12H25 -> C3H6 + C9H19 { a = 1.987e+17 n = -1.265 E = 131.866 } DD416: C12H25 -> C7H14 + C5H11 { a = 1.032e+14 n = -0.397 E = 121.439 } DD417: C12H25 -> N-C3H7 + C9H18-1-C9H18 { a = 8.443e+10 n = 0.481 E = 113.612 } DD418: C12H25 -> C6H12-1-C6H12 + C6H13 { a = 6.656e+10 n = 0.510 E = 113.311 } DD419: C12H25 -> C2H5 + C10H20-1-C10H20 { a = 2.865e+08 n = 1.175 E = 106.532 } DD420: C12H25 -> P-C4H9 + C8H16-1-C8H16 { a = 1.301e+14 n = -0.426 E = 121.732 } #C4H9 + O2 system Reaction barrier = 39.7 kJ/mol 2011 paper DD4200: C12H25 + O2 -> C12H24 + HO2 { A = 1.0E+11 n = 0 E = 39.7 }#Est. A value #INCLUDE LIKE DD4200 FOR ALL C4 -> C12 SPECIES DD4201: C11H23-1-C11H23 + O2 -> C11H22-1-C11H22 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4202: C10H21 + O2 -> C10H20-1-C10H20 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4203: C9H19 + O2 -> C9H18-1-C9H18 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4204: C8H17 + O2 -> C8H16-1-C8H16 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4205: C7H15 + O2 -> C7H14 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4206: C6H13 + O2 -> C6H12-1-C6H12 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4207: C5H11 + O2 -> C5H10 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } DD4208: P-C4H9 + O2 -> P-C4H8 + HO2 { A = 1.0E+11 n = 0 E = 39.7 } # --- N-C12H26 reactions --- # DD421: N-C12H26 -> N-C3H7 + C9H19 { a = 5.439e+24 n = -2.223 E = 371.839 } DD422: N-C12H26 + O2 -> C12H25 + HO2 { a = 2.000e+14 n = 0.000 E = 207.694 } DD423: N-C12H26 + CH3 -> C12H25 + CH4 { a = 8.509e+00 n = 3.555 E = 22.885 } DD424: N-C12H26 + O -> C12H25 + OH { a = 3.912e+06 n = 2.520 E = 12.080 } DD425: N-C12H26 -> P-C4H9 + C8H17 { a = 5.541e+24 n = -2.229 E = 371.576 } DD426: N-C12H26 + C2H5 -> C12H25 + C2H6 { a = 5.000e+11 n = 0.000 E = 43.514 } DD427: N-C12H26 + O2CHO -> C12H25 + HO2CHO { a = 5.600e+13 n = 0.000 E = 74.015 } DD428: N-C12H26 -> H + C12H25 { a = 2.188e+19 n = -0.656 E = 413.468 } DD429: N-C12H26 + HO2 -> C12H25 + H2O2 { a = 3.5175e+02 n = 3.557 E = 56.660 }#x>2.1 DD430: N-C12H26 -> C2H5 + C10H21 { a = 5.917e+24 n = -2.259 E = 372.608 } DD431: N-C12H26 + CH3O2 -> C12H25 + CH3O + OH { a = 6.2685e+01 n = 3.749 E = 61.173 }#x2.1 DD432: N-C12H26 + H -> C12H25 + H2 { a = 5.977e+06 n = 2.521 E = 18.533 } DD433: N-C12H26 + CH3O -> C12H25 + CH3OH { a = 1.450e+12 n = 0.000 E = 19.125 } DD434: N-C12H26 + OH -> C12H25 + H2O { a = 9.036e+08 n = 1.544 E = 0.556 } DD435: C7H15 + C5H11 -> N-C12H26 { a = 4.542e+18 n = -1.689 E = 16.340 } DD436: N-C12H26 -> C5H11 + C7H15 { a = 2.932e+24 n = -2.147 E = 370.881 } # --- C12O-R4-C12H24O reactions --- # DD437: C12O-R4-C12H24O + OH -> C3H6 + C8H17CO + H2O { a = 1.255e+11 n = 0.153 E = -3.465 } DD438: C12O-R4-C12H24O + OH -> N-C3H7 + CO + C8H16-1-C8H16 + H2O { a = 5.257e+11 n = -0.004 E = 0.344 } DD439: C12O-R4-C12H24O + OH -> C4H9CO + C7H14 + H2O { a = 3.386e+11 n = 0.019 E = -1.704 } DD440: C12O-R4-C12H24O + OH -> C2H5CO + C9H18-1-C9H18 + H2O { a = 6.877e+10 n = 0.209 E = -4.396 } DD441: C12O-R4-C12H24O + OH -> C2H4 + C9H19CO + H2O { a = 4.302e+12 n = -0.204 E = 7.065 } DD442: C12O-R4-C12H24O + OH -> C11H22-1-C11H22 + HCO + H2O { a = 1.693e+13 n = -0.375 E = 8.575 } DD443: C12O-R4-C12H24O + OH -> CH3CO + C10H20-1-C10H20 + H2O { a = 9.804e+10 n = 0.184 E = -3.706 } DD444: C12O-R4-C12H24O + OH -> C5H10 + C6H13CO + H2O { a = 9.877e+11 n = -0.079 E = 1.197 } DD445: C12O-R4-C12H24O + OH -> C6H12-1-C6H12 + C5H11CO + H2O { a = 4.720e+11 n = -0.020 E = -1.215 } DD446: C12O-R4-C12H24O + OH -> P-C4H8 + C7H15CO + H2O { a = 1.063e+11 n = 0.155 E = -3.948 } # --- C12O-R5-C12H24O reactions --- # DD447: C12O-R5-C12H24O + OH -> CH3COCH2 + C9H18-1-C9H18 + H2O { a = 2.694e+25 n = -3.972 E = 31.832 } DD448: C12O-R5-C12H24O + OH -> C2H5COCH2 + C8H16-1-C8H16 + H2O { a = 1.168e+25 n = -3.891 E = 30.104 } DD449: C12O-R5-C12H24O + OH -> C4H9CO + C7H14 + H2O { a = 1.308e+17 n = -1.595 E = 10.904 } DD450: C12O-R5-C12H24O + HO2 -> C2H5COCH2 + C8H16-1-C8H16 + H2O2 { a = 2.337e+25 n = -3.891 E = 104.161 } DD451: C12O-R5-C12H24O + OH -> C5H11CO + C6H12-1-C6H12 + H2O { a = 4.373e-03 n = 4.010 E = -34.437 } DD452: C12O-R5-C12H24O + OH -> P-C4H8 + C7H15CO + H2O { a = 4.686e+20 n = -2.612 E = 19.665 } DD453: C12O-R5-C12H24O + OH -> C2H4 + C9H19CO + H2O { a = 2.843e+24 n = -3.574 E = 40.872 } DD454: C12O-R5-C12H24O + OH -> CH2CHO + C10H20-1-C10H20 + H2O { a = 2.507e+28 n = -4.750 E = 48.784 } DD455: C12O-R5-C12H24O + OH -> C5H10 + C6H13CO + H2O { a = 9.088e+20 n = -2.699 E = 20.783 } DD456: C12O-R5-C12H24O + OH -> C3H6 + C8H17CO + H2O { a = 1.450e+21 n = -2.727 E = 21.891 } # --- C12H25O reactions --- # DD457: C12H25O -> C6H13 + N-C5H11CHO { a = 2.872e+12 n = 0.000 E = 65.476 } DD458: C12H25O -> C11H23-1-C11H23 + CH2O { a = 3.708e+18 n = -1.581 E = 96.820 } DD459: C12H25O -> C10H21 + CH3CHO { a = 4.866e+12 n = 0.000 E = 67.524 } DD460: C12H25O -> C8H17 + C3H7CHO { a = 7.806e+36 n = -6.997 E = 130.873 } DD461: C12H25O -> C7H15 + N-C4H9CHO { a = 2.905e+12 n = 0.000 E = 66.227 } DD462: C12H25O -> C9H19 + C2H5CHO { a = 2.735e+12 n = 0.000 E = 64.485 } # --- C12H25O2 reactions --- # DD463: 2 C12H25O2 -> 2 C12H25O + O2 { a = 1.601e+14 n = -1.105 E = 4.061 } DD464: C12H25O2 + CH3O2 -> C12H25O + CH3O + O2 { a = 1.115e+21 n = -3.158 E = 16.291 } DD465: C12H25O2 -> C12OOH-T6-C12H25O2 { a = 6.904e+11 n = -0.385 E = 87.808 } DD466: C12OOH-T6-C12H25O2 -> C12H25O2 { a = 7.962e+09 n = -0.255 E = 31.846 } DD467: C12H25O2 -> C12OOH-T7-C12H25O2 { a = 6.884e+10 n = -0.370 E = 80.346 } DD468: C12OOH-T7-C12H25O2 -> C12H25O2 { a = 9.462e+08 n = -0.251 E = 24.173 } DD469: C12H25O2 -> C12OOH-T5-C12H25O2 { a = 7.469e+09 n = 0.394 E = 108.585 } DD470: C12OOH-T5-C12H25O2 -> C12H25O2 { a = 7.232e+12 n = -0.783 E = 73.041 } DD471: C12H25 + C12H25O2 -> 2 C12H25O { a = 9.366e+15 n = -0.939 E = 2.383 } DD472: C12H25O2 -> C12H24 + HO2 { a = 1.905e+38 n = -7.955 E = 166.778 } # --- C12OOH-T5-C12H25O2 reactions --- # DD473: C12OOH-T5-C12H25O2 -> HO2 + C12H24 { a = 5.764e+20 n = -2.656 E = 88.822 } # --- C12OOH-T6-C12H25O2 reactions --- # DD474: C12OOH-T6-C12H25O2 + O2 -> C12OOHO2-T6-C12H25O4 { a = 6.937e+12 n = 0.007 E = -0.187 } DD475: C12OOHO2-T6-C12H25O4 -> O2 + C12OOH-T6-C12H25O2 { a = 4.520e+23 n = -2.497 E = 161.004 } DD476: C12OOH-T6-C12H25O2 -> OH + CH2O + C11H22-1-C11H22 { a = 9.722e+00 n = 3.361 E = 103.823 } DD477: C12OOH-T6-C12H25O2 -> OH + N-C5H11CHO + C6H12-1-C6H12 { a = 8.899e+20 n = -2.629 E = 145.729 } DD478: C12OOH-T6-C12H25O2 -> OH + N-C4H9CHO + C7H14 { a = 2.298e+19 n = -2.177 E = 141.985 } DD479: C12OOH-T6-C12H25O2 -> OH + P-C4H8 + N-C7H15CHO { a = 2.298e+19 n = -2.177 E = 141.985 } DD480: C12OOH-T6-C12H25O2 -> OH + C5H10 + N-C6H13CHO { a = 8.899e+20 n = -2.629 E = 145.729 } DD481: C12OOH-T6-C12H25O2 -> OH + CH3CHO + C10H20-1-C10H20 { a = 1.493e+19 n = -2.068 E = 141.694 } DD482: C12OOH-T6-C12H25O2 -> OH + C3H6 + N-C8H17CHO { a = 2.576e+15 n = -1.065 E = 130.590 } DD483: C12OOH-T6-C12H25O2 -> OH + C2H5CHO + C9H18-1-C9H18 { a = 1.429e+20 n = -2.417 E = 142.120 } #Rate from Villano PART2 DD484: C12OOH-T6-C12H25O2 -> C12O-R4-C12H24O + OH { a = 2.68E+09 n = 0.62 E = 66.46} # --- C12OOH-T7-C12H25O2 reactions --- # #Villano PART2 DD485: C12OOH-T7-C12H25O2 -> C12O-R5-C12H24O + OH { a = 2.42e+07 n = 1.01 E = 34.69 } DD486: C12OOH-T7-C12H25O2 + O2 -> C12OOHO2-T7-C12H25O4 { a = 7.540e+12 n = 0.000 E = -0.000 } DD487: C12OOHO2-T7-C12H25O4 -> O2 + C12OOH-T7-C12H25O2 { a = 1.632e+24 n = -2.637 E = 163.183 } # --- C12KET-T6-C12H24O3 reactions --- # DD488: C12KET-T6-C12H24O3 -> OH + C3H7CHO + C7H15CO { a = 3.423e+22 n = -2.223 E = 179.024 } DD489: C12KET-T6-C12H24O3 -> OH + C5H11CO + N-C5H11CHO { a = 1.609e+21 n = -1.844 E = 175.888 } DD490: C12KET-T6-C12H24O3 -> OH + C2H5COCH2 + N-C7H15CHO { a = 3.040e+19 n = -1.367 E = 169.387 } DD491: C12KET-T6-C12H24O3 -> OH + C2H5CHO + C8H17CO { a = 1.666e+21 n = -1.849 E = 175.928 } DD492: C12KET-T6-C12H24O3 -> OH + C4H9CO + N-C6H13CHO { a = 4.533e+04 n = 3.025 E = 138.772 } DD493: C12KET-T6-C12H24O3 -> OH + C6H13CO + N-C4H9CHO { a = 3.369e+22 n = -2.221 E = 179.008 } DD494: C12KET-T6-C12H24O3 -> OH + CH3CHO + C9H19CO { a = 3.587e+17 n = -0.818 E = 165.276 } DD495: C12KET-T6-C12H24O3 -> OH + CH3COCH2 + N-C8H17CHO { a = 2.926e+18 n = -1.010 E = 168.870 } # --- C12KET-T7-C12H24O3 reactions --- # DD496: C12KET-T7-C12H24O3 -> OH + C4H9CO + N-C6H13CHO { a = 1.529e+20 n = -1.532 E = 171.678 } DD497: C12KET-T7-C12H24O3 -> OH + CH3CHO + C9H19CO { a = 2.148e+21 n = -1.844 E = 176.725 } DD498: C12KET-T7-C12H24O3 -> OH + C5H11CO + N-C5H11CHO { a = 2.213e+17 n = -0.722 E = 165.202 } DD499: C12KET-T7-C12H24O3 -> OH + C7H15CO + C3H7CHO { a = 2.114e+22 n = -2.125 E = 179.078 } DD500: C12KET-T7-C12H24O3 -> OH + C6H13CO + N-C4H9CHO { a = 5.126e+20 n = -1.660 E = 175.361 } DD501: C12KET-T7-C12H24O3 -> OH + C2H5CHO + C8H17CO { a = 2.031e+22 n = -2.120 E = 179.036 } # --- C12OOHO2-T6-C12H25O4 reactions --- # DD502: C12OOHO2-T6-C12H25O4 -> C12KET-T6-C12H24O3 + OH { a = 3.667e+11 n = -0.421 E = 77.967 } # --- C12OOHO2-T7-C12H25O4 reactions --- # DD503: C12OOHO2-T7-C12H25O4 -> C12KET-T7-C12H24O3 + OH { a = 3.005e+09 n = -0.094 E = 66.432 } #All H abstraction from alkene by H and OH here #DD203: C6H12-1-C6H12 + H -> C6H11 + H2 { a = 5.925e+06 n = 2.561 E = 15.770 } #CORRECTION DD203: C6H12-1-C6H12 + H -> C6H11 + H2 { a = 7.8E6 n = 2.40 E = 18.68 } #DD200: C6H12-1-C6H12 + OH -> C6H11 + H2O { a = 2.258e+06 n = 2.169 E = -4.501 } #CORRECTION DD200: C6H12-1-C6H12 + OH -> C6H11 + H2O { a = 2.80e+08 n = 1.61 E = -0.146 } #CORRECTION ON H-ABSTR FROM C7H14!! HP23f: C7H14 + H -> C7H13 + H2 { A = 9.10E+06 n = 2.40 E = 18.707 } DD272: C8H16-1-C8H16 + H -> C8H15 + H2 { a = 1.040e+07 n = 2.400 E = 18.707 } DD316: C9H18-1-C9H18 + H -> C9H17 + H2 { a = 1.170e+07 n = 2.400 E = 18.707 } DD351: C10H20-1-C10H20 + H -> C10H19 + H2 { a = 1.300e+07 n = 2.400 E = 18.707 } DD376: C11H22-1-C11H22 + H -> C11H21 + H2 { a = 1.430e+07 n = 2.400 E = 18.707 } DD400: C12H24 + H -> C12H23 + H2 { a = 1.560e+07 n = 2.400 E = 18.707 } HP24 : C7H14 + OH -> C7H13 + H2O { A = 3.276E+08 n = 1.610 E = -0.146 } DD274: C8H16-1-C8H16 + OH -> C8H15 + H2O { a = 3.740e+08 n = 1.610 E = -0.146 } DD317: C9H18-1-C9H18 + OH -> C9H17 + H2O { a = 4.210e+08 n = 1.610 E = -0.146 } DD344: C10H20-1-C10H20 + OH -> C10H19 + H2O { a = 4.680e+08 n = 1.610 E = -0.146 } DD377: C11H22-1-C11H22 + OH -> C11H21 + H2O { a = 5.150e+08 n = 1.610 E = -0.146 } DD399: C12H24 + OH -> C12H23 + H2O { a = 5.620e+08 n = 1.610 E = -0.146 }#CORRECTION - APRIL 15 2013 # --- N-C9H19CHO reactions --- # DD504: N-C9H19CHO + OH -> C9H19CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } DD505: N-C9H19CHO + HO2 -> C9H19CO + H2O2 { a = 2.800e+12 n = 0.000 E = 56.902 } DD506: N-C9H19CHO + H -> C9H19CO + H2 { a = 4.000e+13 n = 0.000 E = 17.573 } DD507: C12OOH-T6-C12H25O2 -> OH + C2H4 + N-C9H19CHO { a = 2.346e+17 n = -1.535 E = 152.859 } DD508: C12KET-T6-C12H24O3 -> OH + CH2CHO + N-C9H19CHO { a = 1.236e-02 n = 5.058 E = 134.248 } DD509: H + C4H7 -> C4H8-2-C4H8 { a = 5.000e+13 n = 0.000 E = 0.000 } #COMMENT - FOR MCH SAKE - COMMENT (2) - RELEASE - MAY 31 2013 ##DD510: C4H7 + HO2 -> C4H8-2-C4H8 + O2 { a = 1.350e+13 n = -0.180 E = -3.866 } #USE MCH RATE - MAY 31 2013 DD510: C4H7 + HO2 -> C4H8-2-C4H8 + O2 { A = 3.00E+11 n = .00 E = .00 } # --- C4H8-2-C4H8 reactions --- # DD511: C4H8-2-C4H8 + OH -> C4H7 + H2O { a = 6.240e+06 n = 2.000 E = -1.247 } DD512: C4H8-2-C4H8 + HO2 -> C4H7 + H2O2 { a = 1.928e+04 n = 2.600 E = 58.199 } DD513f: C4H8-2-C4H8 + H -> C4H7 + H2 { a = 3.460e+05 n = 2.500 E = 10.427 } DD513b: C4H7 + H2 -> C4H8-2-C4H8 + H { a = 6.428e+06 n = 1.990 E = 82.257 } DD514: C4H8-2-C4H8 + H -> P-C4H9 { a = 2.500e+11 n = 0.510 E = 10.962 } # --- C2H5O2H reactions --- # DD515: H + C2H5O2H -> H2 + C2H5O2 { a = 1.691e+18 n = -1.140 E = 35.305 } DD516: C2H5O2H -> C2H5O + OH { a = 6.310e+14 n = 0.000 E = 176.983 } DD517: C2H5O2 + HO2 -> C2H5O2H + O2 { a = 1.750e+10 n = 0.000 E = -13.703 } DD518: C2H5O2 + CH2O -> C2H5O2H + HCO { a = 1.990e+12 n = 0.000 E = 48.785 } DD519: C2H5CHO + C2H5O2 -> C2H5CO + C2H5O2H { a = 3.010e+12 n = 0.000 E = 49.873 } # --- CH3CHCO reactions --- # DD520: CH3CHCO + OH -> C2H5 + CO2 { a = 1.730e+12 n = 0.000 E = -4.226 } DD521: CH3CHCO + O -> CH3CHO + CO { a = 3.200e+12 n = 0.000 E = -1.828 } DD522: CH3CHCO + H -> C2H5 + CO { a = 4.400e+12 n = 0.000 E = 6.104 } DD523: C3H6 + O -> CH3CHCO + 2 H { a = 2.500e+07 n = 1.760 E = 0.318 } # --- CH3CHCHO reactions --- # #REMOVE AS PER MEHL 2013 - SAME EFFECT AS KEEPING THEM ALL # DD524: CH3CHCHO + O2 -> CH3CHO + CO + OH { a = 3.620e+10 n = 0.000 E = 0.000 } #COMMENT - FOR MCH SAKE - COMMENT (3) - RELEASE - MAY 31 2013 DD526: CH3CHCHO + O2 -> CH3CHCO + HO2 { a = 1.810e+11 n = 0.000 E = 7.699 } #DD529: CH3CHCO + HO2 -> CH3CHCHO + O2 { a = 2.731E+10 n = -0.01 E = 53.044 }#JUNE 24 2013: ADDED REVERSE#NOT IMPORTANT DD528: C2H5CHO + HO2 -> CH3CHCHO + H2O2 { a = 8.000e+10 n = 0.000 E = 49.873 } # DD525f: CH3CHCHO -> CH3CHCO + H { a = 1.135e+16 n = -0.660 E = 168.657 } DD525b: CH3CHCO + H -> CH3CHCHO { a = 5.000e+12 n = 0.000 E = 5.021 } DD527f: CH3CHCHO -> C2H3CHO + H { a = 3.515e+15 n = -0.510 E = 171.795 } DD527b: C2H3CHO + H -> CH3CHCHO { a = 6.500e+12 n = 0.000 E = 12.134 } ################################################## ################# MCH REACTIONS ################## ################################################## #RELATED TO BASE MECH #TRIAL: JULY 11 2013 #MC139: CH2O + CH3O -> CH3OH + HCO { a = 1.150e+11 n = 0.000 E = 5.356 }#We have other reactions - Can you get rid of this? MC140: 2 CH3O -> CH3OH + CH2O { a = 6.030e+13 n = 0.000 E = 0.000 }#We have other reactions - Can you get rid of this? MC145: CH3OH + HO2 -> CH2OH + H2O2 { a = 3.980e+13 n = 0.000 E = 81.170 }#We have other reactions - Can you get rid of this? MC158: OCHO + H2O2 -> HOCHO + HO2 { a = 2.400e+12 n = 0.000 E = 41.840 } MC159: OCHO + HO2 -> HOCHO + O2 { a = 3.500e+10 n = 0.000 E = -13.703 } MC202: C2H2 + O2 -> HCCO + OH { a = 2.000e+08 n = 1.500 E = 125.938 }#Ideally get rid of this! But why can you do that? #TRIAL - JUNE 28 2013 #MC204: C2H2 + T-CH2 -> C3H3 + H { a = 1.200e+13 n = 0.000 E = 27.698 }#Want to get rid - But how? MC205: C2H2 + HCO -> C2H3 + CO { a = 1.000e+07 n = 2.000 E = 25.104 }#Want to get rid - But how? MC227: C2H3 + HO2 -> CH2CHO + OH { a = 1.000e+13 n = 0.000 E = 0.000 }#Is this an important pathway? We have others +OH/+H #RM THIS JULY 12 2013 - TRIAL - LITTLE IMP FOR SPEC PROFILES, PFR - RM THIS JULY 16 2013 #MC247: C2H4 + O -> C2H3 + OH { a = 1.510e+07 n = 1.900 E = 15.648 }#We have +H/+O2 - Is this reaction needed? #MC247: C2H4 + O -> C2H3 + OH { A = 2.42E+11 n = 0.70 E = 37.49 }#From 2x C3H6 + O -> S-C3H5 + OH #REVERT TO OLD RATE FOR HONG PROFILES TO BECOME LONGER AT 1359 K: JUNE 28 2013 #MC288: HCCO + O2 -> CO2 + HCO { a = 2.400e+11 n = 0.000 E = -3.573 }#Want to get rid of this - But how? SAME AS MARINOV 1998 RATE #NEW RATE - KLIPPENSTEIN 2002 - JAN 30 2013 #MC288: HCCO + O2 -> CO2 + CO + H { a = 4.782e+12 n = -0.142 E = 4.811 }#KEEP THIS RATE #RM MC288: JUNE 28 2013 MC341: CH3CHO + OH -> CH3 + HOCHO { a = 3.000e+15 n = -1.080 E = 0.000 }#Want to get rid - But how? HOCHO->CO+H2O: same prod as 329 here MC386: C3H3 + HCCO -> C4H4 + CO { a = 2.500e+13 n = 0.000 E = 0.000 }#Want to get rid - But how? #COMMENT - TRIAL - JUNE 28 2013 - didnt help - still rm #MC387: C3H3 + O -> CH2O + C2H { a = 1.000e+13 n = 0.000 E = 0.000 }#Want to get rid - But how? # --- A-C3H5 reactions --- # MC442: A-C3H5 + O2 -> CH3CO + CH2O { a = 1.190e+15 n = -1.010 E = 84.216 }#We have products: CH2CHO+CH2O. Want to get rid - But how? #RM TRIAL: JULY 8 2013 #MC443: A-C3H5 + CH2O -> C3H6 + HCO { a = 6.300e+08 n = 1.900 E = 76.107 }#Looks like a global reaction. Want to get rid - But how? #Other such reactions exists(+HCO/+HO2/+C2H5 etc). Also we have R114f: A-C3H5+HCO->C3H6+CO: somewhat equivalent # --- C2H3CHO reactions --- # #JUNE 26 2013 - SILKE DOESNT HAVE IT #MC549: C2H3CHO + O -> CH2O + CH2CO { a = 1.900e+07 n = 1.800 E = 0.920 }#Want to get rid - But how? MC603: N-C3H7O2 + HO2 -> N-C3H7O + OH + O2 { a = 1.750e+11 n = 0.000 E = -7.159 }#But nedd these reactions? We have others #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC603: N-C3H7O2 + HO2 -> N-C3H7O + OH + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } #TRIAL - RM MC604 - JULY 16 2013: DIDNT HELP VASU AT 750 PPM MC604: N-C3H7O2 + CH2O -> N-C3H7O + OH + HCO { a = 5.600e+12 n = 0.000 E = 56.902 } MC679: I-C4H5 + HO2 -> C2H3 + CH2CO + OH { a = 6.600e+12 n = 0.000 E = 0.000 }#Want to get rid - But how? MC756: C4H8-2-C4H8 + OH -> C2H5 + CH3CHO { a = 2.600e+13 n = 0.000 E = 0.000 }#Want to get rid - But how? # --- N-C3H7CO reactions --- # #Replace C3H7CO as C3H7+CO as in base mechanism MC865: C5H5 + C2H3CHO -> C2H3 + CO + C5H6 { a = 1.000e+13 n = 0.000 E = 36.999 }#Replace C2H3CO<=>C2H3+CO #Need this? MC869: C5H5 + HO2 -> T-C5H5O + OH { a = 1.840e+37 n = -6.800 E = 70.751 }#Like C5H5+HO2->S-C5H5O+OH->?? Want to get rid - But how? MC883: H + C5H6 -> C2H4 + C3H3 { a = 2.393e+24 n = -1.556 E = 164.023 }#Want to get rid - But how? MC884: C5H6 + A-C3H5 -> C3H6 + C5H5 { a = 6.000e+12 n = 0.000 E = 50.208 }#Want to get rid - But how? # --- C5H81-3-C5H8 reactions --- # MC899: O + C5H81-3-C5H8 -> OH + CDCCDCCJ-C5H7 { a = 5.240e+11 n = 0.700 E = 24.619 } MC900: OH + C5H81-3-C5H8 -> H2O + CDCCDCCJ-C5H7 { a = 3.120e+06 n = 2.000 E = -1.247 } MC901: C5H81-3-C5H8 + H -> H2 + CDCCDCCJ-C5H7 { a = 2.232e+06 n = 2.278 E = -8.610 } #MAY 6 2013 #MC916: C5H9 -> C2H3 + C3H6 { a = 1.910e+15 n = 0.031 E = 218.266 }#TEST COMMENT - DISASTROUS FOR PFR #LLNL 2011 RATE #MC916: C5H9 -> C2H3 + C3H6 { a = 5.814e+11 n = 0.170 E = 149.85} #JET SURF #MC916: C5H9 -> C2H3 + C3H6 {a = 7.41E+11 n = 0.56 E = 155.55} #MAINTAIN BRANCHING RATIO MC916: C5H9 -> C2H3 + C3H6 {a = 2.03E13 n = 0.17 E = 241.55} # --- A1O-C6H5O reactions --- # #JULY 15 2013 - RM THIS - WE HAVE ALL TOLUENE REACTIONS #MC1146: A1CH3-C7H8 + A1O-C6H5O -> A1CH2-C7H7 + A1OH-C6H6O { a = 2.500e+11 n = 0.000 E = 20.920 }#We have other reactions for addition to A1O - Get rid of this? - Check # --- C7H13 reactions --- # #ENSURING CONSISTENCY MC1178: C7H13 -> C2H4 + C5H9 { a = 2.0e+12 n = 0.000 E = 125.4 } #MAY 6 2013 - KEEP DD WAY: JULY 11 2013 - KEEP DD WAY DD247: C7H13 -> C5H81-3-C5H8 + C2H5 { a = 2.00e+12 n = 0.000 E = 125.4 }#Same as the DD ones DD246: C7H13 -> C4H6 + N-C3H7 { a = 2.000e+12 n = 0.000 E = 125.4 } #------------------------------------------------------------------- #REACTIONS AMONG NEW SPECIES # --- ODCHOJ-CHO2 reactions --- # MC1620: ODCHOJ-CHO2 -> CO2 + H { a = 1.750e+12 n = 0.307 E = 137.737 } MC1621: CO2 + H -> ODCHOJ-CHO2 {a = 6.89e+10 n = 0.683 E = 151.633 } #from scanman #CHANGE A - REMOVE C4H814 - AS PER SILKE ET AL. #MC240: 2 C2H4 -> C4H814-C4H8 { a = 6.630e+14 n = -0.570 E = 0.000 } # --- CJDCDO-C2HO reactions --- # MC285: CJDCDO-C2HO + O2 -> CO2 + HCO { a = 2.680e+28 n = -4.800 E = 28.828 }#Only reactions are C4H4+O->C2HO+C2H3 - Want to get rid it - But how? MC651: C4H4 + O -> CJDCDO-C2HO + C2H3 { a = 1.000e+13 n = 0.000 E = 0.000 }#Want to get rid of C2HO species - But how? # --- S-C2H4OH reactions --- # MC345: S-C2H4OH + O2 -> CH3CHO + HO2 { a = 3.810e+06 n = 2.000 E = 6.866 } MC346: S-C2H4OH + M0 -> CH3CHO + H + M0 { a = 1.000e+14 n = 0.000 E = 104.600 } MC552: CH3CHCO + OH -> S-C2H4OH + CO { a = 2.000e+12 n = 0.000 E = -4.226 }#Want to get rid of S-C2H4OH - But how? # --- HCOCJDO-C2HO2 reactions --- # MC347: HCOCJDO-C2HO2 + O2 -> ODCHOJ-CHO2 + CO2 { a = 7.270e+25 n = -3.970 E = 28.828 } MC348: HCOCJDO-C2HO2 -> CO + HCO { a = 4.200e+12 n = 0.000 E = 45.187 } # --- HCOHCO reactions --- # MC349: HCOHCO + O -> OH + HCOCJDO-C2HO2 { a = 4.160e+11 n = 0.570 E = 11.556 } MC350: HCOHCO -> 2 HCO { a = 9.010e+14 n = 0.000 E = 268.194 } MC351: HCOHCO + OH -> H2O + HCOCJDO-C2HO2 { a = 3.430e+09 n = 1.180 E = -1.870 } # --- C2H4O2H reactions --- # MC355: C2H4O2H -> C2H4 + HO2 { a = 9.290e+30 n = -6.100 E = 83.387 } MC257: C2H5 + O2 -> C2H4O2H { a = 2.420e+35 n = -8.030 E = 34.777 }#C2H4O2H is like the intermediate species in C2H5O2+O2->C2H4O2H->C2H4+HO2; Could be reasonable to get rid of this MC356: C2H5O2 -> C2H4O2H { a = 5.640e+47 n = -11.440 E = 156.147 }# Want to get rid - But how? #JUNE 28 2013 #MC400: A-C3H4 + OH -> CH2CCH2OH { a = 8.500e+12 n = 0.000 E = 8.368 }#Want to get rid of CH2CCH2OH - But how? MC4320: 2 A-C3H5 -> X15-C6H10 { a = 6.630e+14 n = -0.570 E = 0.000 } MC4321: X15-C6H10 -> 2 A-C3H5 { a = 4.123e+20 n = -1.558 E = 249.88} #CHANGE A - REMOVE C5H1014- AS PER SILKE ET AL. #MC482: C2H4 + C3H6 -> C5H1014-C5H10 { a = 6.630e+14 n = -0.570 E = 0.000 } # --- CJDCCDO-C3H3O reactions --- # MC536: CJDCCDO-C3H3O + O2 -> HCOHCO + HCO { a = 5.420e+12 n = 0.000 E = 0.000 } MC537: CJDCCDO-C3H3O -> HCO + C2H2 { a = 1.190e+15 n = -0.528 E = 144.910 } # --- CH2CH2CHO reactions --- # MC5621: CH2CH2CHO -> C2H4 + HCO { a = 3.127e+13 n = -0.520 E = 102.885 } MC5622: C2H4 + HCO -> CH2CH2CHO { a = 1.500e+11 n = 0.000 E = 34.727 } # --- CDOCCDO-C3H4O2 reactions --- # MC594: CDOCCDO-C3H4O2 + O -> CH2CHO + ODCHOJ-CHO2 { a = 6.000e+12 n = 0.000 E = 0.000 } #JUNE 24 2013 - REMOVE AS IN MEHL 2011 - SAME EFFECT AS KEEPING THEM ALL # --- CH3CHCHO reactions --- # MC563: CH3CHCHO + HO2 -> CH3CHOCHO + OH { a = 9.640e+12 n = 0.000 E = 0.000 } MC564: CH3CHCHO + O2 -> C2H3CHO + HO2 { a = 2.725e+11 n = 0.000 E = 30.292 } # --- CH3CHOCHO reactions --- # MC595: CH3CHOCHO -> CH3CHO + HCO { a = 3.980e+13 n = 0.000 E = 40.585 } #TRIAL: JULY 11 2013 #MC6700: I-C4H5 + CH3 -> I-C5H8 { a = 6.630e+14 n = -0.570 E = 0.000 }#Forms I-C5H8 #MC6701: I-C5H8 -> CH3 + I-C4H5 { a = 1.555e+24 n = -2.216 E = 394.765}#scanman # --- C4H6 reactions --- # MC697: C4H6 + HO2 -> C2H3CHOCH2 + OH { a = 4.800e+12 n = 0.000 E = 58.576 }#C2H3CHOCH2 Forms C4H6O23 - thats all - Can get rid of it sometime #TRIAL: JULY 11 2013 #MC700: C4H6 + HO2 -> C4H6O25-C4H6O + OH { a = 1.200e+12 n = 0.000 E = 58.576 } #TRIAL: RM MC701f - CONTRIBUTES TO CH4, C4H6 IN PFR - FAST OH PROFILES AT 1000 PPM #MC701f: C4H6 + CH3 -> CC5H9A-C5H9 { a = 1.890e+03 n = 2.670 E = 28.660 }#RE-CHECK #PREV MECH DOES NOT HAVE HER #We have B09f: C4H6 + CH3 -> C3H6 + C2H3, CC5H9A -> C2H3 + C3H6 #FROM JET SURF: PXCH2-3-1C4H7 = C4H6+CH3 {4.60E+11 0.41 31254.00} MC7010: CC5H9A-C5H9 -> C4H6 + CH3 {a = 4.265E+11 n = 0.42 E = 128.1}#FROM TSANG 2006, TABLE 3: HIGH PR. RATE MC7011: CH3 + C4H6 -> CC5H9A-C5H9 {a = 1.739e+07 n = 1.247 E = 42.84} #rev from scanman #JUNE 25 2013 - FAVORABLE (LITTLE) TO USE TSANG 2006 RATES #TRIAL - RM THESE - JULY 16 2013 - NOT MUCH HELP - STILL CORRECT TO RM #MC7280: A-C3H5 + C4H7 -> X16-C7H12 { a = 6.630e+14 n = -0.570 E = 0.000 } #MC7281: X16-C7H12 -> C4H7 + A-C3H5 { a = 1.75e+23 n = -2.112 E = 310.4}#scanman # --- C4H814-C4H8 reactions --- # #CHANGE A - ##Silke et al - fix C4H81,4 - but what was the exact problem? - Replace C4H81,4 - by C2H4 + C2H4 #c7h14af = c3h6 + c2h4 + c2h4 1.0e+13 0.46 29110 ! k is krev from RevAll. EJS 9oct06 #c7h1416 = c3h6 + c2h4 + c2h4 8.33e+11 0.71 28834 ! k is krev from RevAll. EJS 9oct06 #MC757f: C4H814-C4H8 + C3H6 -> C7H1416-C7H14 { a = 8.800e+03 n = 2.480 E = 25.648 } #MC758f: C4H814-C4H8 + C3H6 -> C7H14AF-C7H14 { a = 9.450e+02 n = 2.670 E = 27.531 } MC758: C7H14AF-C7H14 -> C3H6 + C2H4 + C2H4 { A = 1.0e+13 n = 0.46 E = 121.67 }#What happens to the reverse MC757: C7H1416-C7H14 -> C3H6 + C2H4 + C2H4 { A = 8.33e+11 n = 0.71 E = 120.52 }#What happens to the reverse # --- H2C4O reactions --- # MC800: H2C4O + OH -> CH2CO + HCCO { a = 1.000e+07 n = 2.000 E = 8.368 } MC801: H2C4O + H -> C2H2 + HCCO { a = 5.000e+13 n = 0.000 E = 12.552 } MC6250: C4H2 + OH -> H2C4O + H { a = 6.600e+12 n = 0.000 E = -1.715 }#Want to get rid of H2C4O - but how? We have other +OH reactions MC6251: H + H2C4O -> OH + C4H2 { a = 3.785e+14 n = 0.184 E = 54.77 }#scanman # --- CJDCCDCDO-C4H3O reactions --- # MC802: CJDCCDCDO-C4H3O -> HCCO + C2H2 { a = 4.489e+21 n = -2.432 E = 180.034 } # --- CDCCDCDO-C4H4O reactions --- # MC8040: CDCCDCDO-C4H4O + OH -> CJDCCDCDO-C4H3O + H2O { a = 2.020e+13 n = 0.000 E = 24.824 } MC8041: H2O + CJDCCDCDO-C4H3O -> OH + CDCCDCDO-C4H4O { a = 7.275e+11 n = 0.180 E = 54.4506 } MC805: CDCCDCDO-C4H4O + H -> A-C3H5 + CO { a = 6.600e+13 n = -0.020 E = 11.464 } # --- C2H3CHCHO reactions --- # MC8060: C2H3CHCHO -> A-C3H5 + CO { a = 1.000e+14 n = 0.000 E = 104.600 } MC8061: CO + A-C3H5 -> C2H3CHCHO { a = 1.338e+08 n = 1.608 E = 70.018 }#scanman # --- CDOCCDCJ-C4H5O reactions --- # MC808: CDOCCDCJ-C4H5O + O2 -> CDOCCDO-C3H4O2 + HCO { a = 5.420e+12 n = 0.000 E = 0.000 } # --- S-C3H5CO reactions --- # MC809: S-C3H5CO -> S-C3H5 + CO { a = 8.600e+15 n = 0.000 E = 96.232 } # --- C2H3CHOCH2 reactions --- # MC810: C2H3CHOCH2 -> C4H6O23-C4H6O { a = 2.000e+14 n = 0.000 E = 211.710 } # --- C4H6O23-C4H6O reactions --- # MC811: C4H6O23-C4H6O -> S-C3H5CHO { a = 1.950e+13 n = 0.000 E = 206.690 } MC812: C4H6O23-C4H6O -> C2H4 + CH2CO { a = 5.750e+15 n = 0.000 E = 289.951 } # --- S-C3H5CHO reactions --- # MC819: S-C3H5CHO -> C3H6 + CO { a = 3.900e+14 n = 0.000 E = 288.696 } MC820: S-C3H5CHO + H -> C2H3CHCHO + H2 { a = 1.700e+05 n = 2.500 E = 10.418 } MC821: S-C3H5CHO + OH -> S-C3H5CO + H2O { a = 2.690e+10 n = 0.760 E = -1.423 } MC822: S-C3H5CHO -> H + C2H3CHCHO { a = 1.114e+18 n = -0.382 E = 361.467 } # --- C3H6CHO-1-C4H7O reactions --- # MC825: C3H6CHO-1-C4H7O -> C2H4 + CH2CHO { a = 7.400e+11 n = 0.000 E = 91.922 } # --- C3H7CHO reactions --- # MC833: C3H7CHO + OH -> C3H6CHO-1-C4H7O + H2O { a = 5.270e+09 n = 0.970 E = 6.636 } MC8341: C3H7CHO + HO2 -> C3H6CHO-1-C4H7O + H2O2 { a = 9.030e-01 n = 3.650 E = 29.928 } MC8342: C3H6CHO-1-C4H7O + H2O2 -> C3H7CHO + HO2 { a = 1.108e+00 n = 3.310 E = -20.393 } # --- ODCCDCCJDO-C4H3O2 reactions --- # MC848: ODCCDCCJDO-C4H3O2 -> CO + CJDCCDO-C3H3O { a = 1.148e+21 n = -2.200 E = 171.005 } # --- ODCCDCCDO-C4H4O2 reactions --- # MC849: ODCCDCCDO-C4H4O2 + H -> ODCCDCCJDO-C4H3O2 + H2 { a = 2.640e+13 n = 0.000 E = 13.807 } MC850: ODCCDCCDO-C4H4O2 + HO2 -> ODCCDCCJDO-C4H3O2 + H2O2 { a = 6.020e+12 n = 0.000 E = 49.915 } MC851: ODCCDCCDO-C4H4O2 + O -> ODCCDCCJDO-C4H3O2 + OH { a = 1.190e+13 n = 0.000 E = 7.816 } MC852: ODCCDCCDO-C4H4O2 + OH -> ODCCDCCJDO-C4H3O2 + H2O { a = 1.850e+07 n = 1.500 E = -4.017 } # --- CDOCCJCDO-C4H5O2 reactions --- # MC853: CDOCCJCDO-C4H5O2 -> C2H3CHO + HCO { a = 1.440e+34 n = -6.770 E = 139.160 } # --- CYC4H5O21-C4H5O2 reactions --- # MC854: CYC4H5O21-C4H5O2 -> CDOCCJCDO-C4H5O2 { a = 5.899e+05 n = 1.700 E = 33.160 } # --- C5H5 reactions --- # #TRIAL - COMMENT MC861 - JULY 16 2013: NO EFFECT ON 750 ppm PROFILES MC861: C5H5 + O2 -> CDCCDCDO-C4H4O + HCO { a = 6.770e+24 n = -3.950 E = 73.722 } MC862: C5H5 + O2 -> ODCCDCCJCDO-C5H5O2 { a = 6.110e+17 n = -2.250 E = 35.104 } MC863: C5H5 + O2 -> ODCJCDCCCDO-C5H5O2 { a = 2.050e+13 n = -1.010 E = 17.908 } MC864: C5H5 + HO2 -> CPDOOH-C5H6O2 { a = 1.990e+68 n = -17.170 E = 81.881 } MC8660: C5H5 + OH -> CY-C5H4OH + H { a = 3.000e+13 n = 0.000 E = 0.000 } #TRIAL: JULY 16 2013 - RM MC8661 - DOESNT HELP MC8661: H + CY-C5H4OH -> OH + C5H5 { a = 1.1307e+21 n = -2.118 E = 18.313} #DRAIN: RM C4H5-2-C4H5 JULY 9 2013 #MC873: CH3 + C5H6 -> C2H4 + C4H5-2-C4H5 { a = 1.600e+08 n = 2.884 E = 179.398 } # --- CDCCDCCJ-C5H7 reactions --- # MC8920: CDCCDCCJ-C5H7 + H -> N-C4H5 + CH3 { a = 2.910e+26 n = -2.180 E = 153.846 } MC8921: CH3 + N-C4H5 -> H + CDCCDCCJ-C5H7 { a = 8.212e+16 n = -0.167 E = 58.99 }#scanman MC8930: CDCCDCCJ-C5H7 + H -> C5H81-3-C5H8 { a = 2.330e+20 n = -1.600 E = 12.636 } MC8931: C5H81-3-C5H8 -> H + CDCCDCCJ-C5H7 { a = 2.336e+22 n = -1.689 E = 365.93 } #A/10 JULY 16 2013 : #GOOD FOR HONG & VASU 750 PPM, BUT BAD FOR VASU 1000 PPM #MC893f: CDCCDCCJ-C5H7 + H -> C5H81-3-C5H8 { a = 2.330e+19 n = -1.600 E = 12.636 } MC894: CDCCDCCJ-C5H7 + O2 -> C2H3CHCHO + CH2O { a = 8.160e+10 n = 0.180 E = 38.242 } # --- CDCCJCDC-C5H7 reactions --- # MC8950: CDCCJCDC-C5H7 -> CDCCDCCJ-C5H7 { a = 5.350e+11 n = -0.700 E = 0.251 } MC8951: CDCCDCCJ-C5H7 -> CDCCJCDC-C5H7 { a = 2.609e+12 n = -1.058 E = 1.374 }#scanman MC8740: C5H6 + H -> CDCCJCDC-C5H7 { a = 1.400e+14 n = -0.180 E = 13.180 } MC8741: CDCCJCDC-C5H7 -> H + C5H6 {a = 9.267e+13 n = -0.434 E = 158.61}#Scanman # --- I-C5H7 reactions --- # #JULY 12 2013 - BACK TO THIS RATE - DOES IT HELP SL? - YES BY 0.8 cm/s MC896: I-C5H7 + H -> I-C5H8 { a = 1.990e+14 n = 0.000 E = 0.000 } #JUNE 26 2013: ORIGINAL LLNL RATE USING A-C3H5 + H -> C3H6: NOW LETS USE BASE RATE FOR THIS REAC R016f #MC896: I-C5H7 + H -> I-C5H8 { A = 5.93E+54 n =-11.76 E = 98.53 } MC897: I-C5H7 + HO2 -> IC5H6OJ-C5H7O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } MC898: I-C5H7 -> A-C3H4 + C2H3 { a = 3.263e+15 n = -0.265 E = 293.480 } # --- I-C5H8 reactions --- # #MC906: I-C5H8 + O -> I-C5H7 + OH { a = 4.410e+05 n = 2.420 E = 13.180 } #NOW LETS USE BASE RATE FOR THIS REAC R145f JULY 11 2013 MC906: I-C5H8 + O -> I-C5H7 + OH { A = 9.65E+04 n = 2.68 E = 15.55 } MC9070: I-C5H8 + H -> AC5H9D-C5H9 { a = 1.320e+13 n = 0.000 E = 13.640 } MC9071: AC5H9D-C5H9 -> H + I-C5H8 { a = 2.817e+11 n = 0.2789 E = 137.174}#scanman MC908: I-C5H8 + H -> CC5H9A-C5H9 { a = 1.320e+13 n = 0.000 E = 19.497 } #JULY 11 2013 - SHOULD USE BASE RATE TO BE CONSISTENT #MC909: I-C5H8 + H -> I-C5H7 + H2 { a = 1.730e+05 n = 2.500 E = 10.427 } MC909: I-C5H8 + H -> I-C5H7 + H2 { A = 6.60E+05 n = 2.54 E = 28.27 }#SAME AS BASE C3H5+H->A-C3H5+H2 #MC910: I-C5H8 + OH -> I-C5H7 + H2O { a = 3.120e+06 n = 2.000 E = -1.247 } #NOW LETS USE BASE RATE FOR THIS REAC R146f JULY 11 2013 MC910: I-C5H8 + OH -> I-C5H7 + H2O { A = 2.00E+08 n = 1.46 E = 2.25 } # --- AC5H9D-C5H9 reactions --- # #DOES THIS HELP SL? JULY 11 2013 MC911: AC5H9D-C5H9 -> T-C3H5 + C2H4 { a = 1.255e+13 n = 0.199 E = 170.840 } #JULY 8 2013 - SAME AS C2H4 + C2H3 -> C4H7 IN BASE #MC911f: T-C3H5 + C2H4 -> AC5H9D-C5H9 { A = 1.88E+06 n = 1.84 E = 12.80 } #HELPS, BUT WHAT ALL NEEDS TO BE CHANGED> # --- CC5H9A-C5H9 reactions --- # #MC921: CC5H9A-C5H9 -> C2H3 + C3H6 { a = 7.461e+22 n = -2.285 E = 148.389 }#H addition to int C=C has been assigned for the reverse of MC921 in LLNL-WRONG!! #FEB 4 2013 - CORRECT C attacking internal C=C rate MC9210: C2H3 + C3H6 -> CC5H9A-C5H9 { a = 9.450e+02 n = 2.67 E = 28.66 } MC9211: CC5H9A-C5H9 -> C3H6 + C2H3 { a = 8.249e+11 n = 0.731 E = 177.018}#scanman # --- C5H1014-C5H10 reactions --- # #CHANGE A Replace C5H101,4 - by C2H4 + C3H4 - MC937 - is then a repetition ##Silke et al #c7h14gl = c3h6 + c2h4 + c2h4 3.71e+12 0.5 29271 ! k is krev from RevAll. EJS 10oct06 #I assume reverse is not possible - since involves reaction between 3 molecules #MC936f: C5H1014-C5H10 + C2H4 -> C7H14GL-C7H14 { a = 1.320e+04 n = 2.480 E = 25.648 } #MC937f: C5H1014-C5H10 + C2H4 -> C7H1416-C7H14 { a = 1.320e+04 n = 2.480 E = 25.648 } MC936: C7H14GL-C7H14 -> C3H6 + C2H4 + C2H4 { A = 3.71e+12 n = 0.5 E = 122.352}#What about the reverse? # --- CPDJONE-C5H3O reactions --- # MC944: CPDJONE-C5H3O + O2 -> CO2 + CJDCCDCDO-C4H3O { a = 9.670e+58 n = -13.470 E = 159.745 } # --- C5H4O reactions --- # MC9450: C5H4O + OH -> H2O + CPDJONE-C5H3O { a = 5.300e+07 n = 1.420 E = 6.071 } MC9451: CPDJONE-C5H3O + H2O -> OH + C5H4O { a = 4.294e+06 n = 1.745 E = 51.645}#scanman #TRIAL: JULY 12 2013: LIKE CP32f #MC946: C5H4O + H -> ODCJCDCCDC-C5H5O { a = 1.600e+65 n = -14.940 E = 154.724 } # --- CY-C5H4OH reactions --- # MC9530: CY-C5H4OH -> C5H4O + H { a = 1.000e+13 n = 0.000 E = 198.531 } MC9531: H + C5H4O -> CY-C5H4OH { a = 3.28e+10 n = 0.7675 E = -5.8627 }#scanman MC954: CY-C5H4OH + H -> CH2O + 2 C2H2 { a = 3.000e+13 n = 0.000 E = 0.000 } # --- ODCCDCCDCJ-C5H5O reactions --- # MC955: ODCCDCCDCJ-C5H5O -> C2H2 + CJDCCDO-C3H3O { a = 3.000e+13 n = 0.000 E = 182.883 } MC956: ODCCDCCDCJ-C5H5O + O2 -> ODCCDCCDO-C4H4O2 + HCO { a = 5.420e+12 n = 0.000 E = 0.000 } #TRIAL: RM JULY 13 2013 - LIKE CP24 # --- ODCJCDCCDC-C5H5O reactions --- # #MC957: ODCJCDCCDC-C5H5O -> N-C4H5 + CO { a = 7.110e+51 n = -11.890 E = 183.301 } # --- IC5H6OJ-C5H7O reactions --- # MC967: IC5H6OJ-C5H7O -> N-C4H5 + CH2O { a = 1.455e+22 n = -2.106 E = 128.949 } # --- C3H6COCH3-1-C5H9O reactions --- # MC968: C3H6COCH3-1-C5H9O -> C2H4 + CH3COCH2 { a = 2.904e+16 n = -1.210 E = 112.968 } # --- C4H8CHO-1-C5H9O reactions --- # MC969: C4H8CHO-1-C5H9O -> C2H4 + CH2CH2CHO { a = 1.681e+37 n = -7.375 E = 161.976 } MC970: C4H8CHO-1-C5H9O -> C3H6 + CH2CHO { a = 3.044e+12 n = -0.171 E = 95.204 } # --- ODCCDCCJCDO-C5H5O2 reactions --- # MC9800: ODCCDCCJCDO-C5H5O2 -> ODCJCDCCCDO-C5H5O2 { a = 8.900e+22 n = -3.540 E = 98.240 } MC9801: ODCJCDCCCDO-C5H5O2 -> ODCCDCCJCDO-C5H5O2 { a = 2.9875e+21 n = -3.09385 E = 108.036}#scanman # --- ODCJCDCCCDO-C5H5O2 reactions --- # MC981: ODCJCDCCCDO-C5H5O2 -> CO + CDOCCDCJ-C4H5O { a = 5.460e+20 n = -2.195 E = 170.910 } MC982: ODCJCDCCCDO-C5H5O2 + O2 -> CDOCCJCDO-C4H5O2 + CO2 { a = 1.000e+30 n = -5.430 E = 67.823 } MC983: ODCJCDCCCDO-C5H5O2 + O2 -> CYC4H5O21-C4H5O2 + CO2 { a = 1.900e+36 n = -7.700 E = 57.572 } # --- CPDOOH-C5H6O2 reactions --- # MC984: CPDOOH-C5H6O2 -> T-C5H5O + OH { a = 2.880e+76 n = -18.420 E = 316.812 } # --- A1-C6H6 reactions --- # MC1012: A1-C6H6 + H -> CY-C6H7 { a = 8.556e+09 n = 0.153 E = -31.324 } MC1013: CY-C6H7 -> H + A1-C6H6 { a = 1.995e+12 n = -0.715 E = 67.584 } # --- CY-C6H7 reactions --- # MC1026: CY-C6H7 -> N-C4H5 + C2H2 { a = 2.510e+14 n = 0.700 E = 175.004 } # --- X135-C6H8 reactions --- # #MC1027: X135-C6H8 + H -> X15C6H93-C6H9 { a = 3.960e+13 n = 0.000 E = 13.640 } #MC1025: X15C6H93-C6H9 -> H + X135-C6H8 { a = 6.845e+20 n = -2.094 E = 197.577 } #FROM CAVALOTTI 2004 - NO SIGNIFICANT EFFECT : JULY 15 2013 MC1025f: X15C6H93-C6H9 -> H + X135-C6H8 { a = 6.3e+12 n = 0 E = 172.63 } # --- X13CYCHEX-C6H8 reactions --- # #MC1028: X13CYCHEX-C6H8 -> A1-C6H6 + H2 { a = 2.360e+19 n = -1.380 E = 282.546 } #FROM SILKE 2007: JULY 16 2013: DIDNT CHANGE ANYTHING, STILL KEEP IT MC1028: X13CYCHEX-C6H8 -> A1-C6H6 + H2 { a = 4.0E+12 n = 0 E = 239.93 } MC1029: X13CYCHEX-C6H8 + H -> CYCC6H91-C6H9 { a = 2.640e+13 n = 0.000 E = 13.640 } MC1024: CYCC6H91-C6H9 -> H + X13CYCHEX-C6H8 { a = 8.209e-37 n = 13.969 E = 41.779 } MC1030: X13CYCHEX-C6H8 -> CY-C6H7 + H { a = 5.010e+15 n = 0.000 E = 303.758 } #TRIAL - JULY 16 2013 - RATE x10: LITTLE EFFECT #MC1030: X13CYCHEX-C6H8 -> CY-C6H7 + H { a = 5.010e+16 n = 0.000 E = 303.758 } # --- X14CYCHEX-C6H8 reactions --- # MC1031: X14CYCHEX-C6H8 + H -> CYCC6H91-C6H9 { a = 1.320e+13 n = -0.000 E = 13.640 } MC1023: CYCC6H91-C6H9 -> H + X14CYCHEX-C6H8 { a = 1.760e+12 n = 0.000 E = 178.277 } # --- X15C6H93-C6H9 reactions --- # MC1032: X15C6H93-C6H9 -> CYCC6H91-C6H9 { a = 1.822e-01 n = 3.481 E = 25.635 } MC1022: CYCC6H91-C6H9 -> X15C6H93-C6H9 { a = 1.577e+13 n = 0.000 E = 112.784 } #MC1033: X15C6H93-C6H9 -> C2H3 + C4H6 { a = 4.217e+14 n = -0.037 E = 203.500 } #JULY 15 2013 - FIXES ALL MY OH PROFILES OF VASU - BUT HOW CAN WE ARGUE NOT USING THE ADDITION RATE FOR THIS REAC ALONE? #MC1033: X15C6H93-C6H9 -> C2H3 + C4H6 { a = 2.0e+12 n = 0 E = 125.4 } #JULY 15 2013 - USING JETSURF RATE FOR FORW REAC #MC1033f: C2H3 + C4H6 -> X15C6H93-C6H9 { a = 4.2e+13 n = 0 E = 5.434 } #OR THE REV FROM CAVALOTTI: JULY 15 2013 MC1033: X15C6H93-C6H9 -> C2H3 + C4H6 { a = 1.0e+20 n = -1.0 E = 195.20 } # --- CYCHEXENE-C6H10 reactions --- # #MC1034: CYCHEXENE-C6H10 -> C4H6 + C2H4 { a = 3.640e+62 n = -13.800 E = 385.054 } #RATE FROM SILKE ET AL. 2007 - JUNE 25 2013 - NOT A VERY SIGNIFICANT EFFECT - BUT KEEP IT MC1034: CYCHEXENE-C6H10 -> C4H6 + C2H4 { a = 4.00e+12 n = 0 E = 239.93} MC1035: CYCHEXENE-C6H10 + O -> CYCC6H91-C6H9 + OH { a = 9.758e+05 n = 2.544 E = 6.155 } MC1036: CYCHEXENE-C6H10 + H -> CYCC6H91-C6H9 + H2 { a = 3.655e+03 n = 3.180 E = 0.649 } MC1037: CYCHEXENE-C6H10 + OH -> CYCC6H91-C6H9 + H2O { a = 1.065e+06 n = 2.316 E = -5.572 } MC1038: HO2 + CYCHEXENE-C6H10 -> H2O2 + CYCC6H91-C6H9 { a = 1.600e+13 n = -0.000 E = 66.944 } #JULY 12 2013 - NEW RATES FITTED FROM SILKE: SEE compareHAbstrFromCYCHEXENE.m - LITTLE DIFF. #MC1037: CYCHEXENE-C6H10 + OH -> CYCC6H91-C6H9 + H2O { a = 9.4887e+06 n = 2.0055 E = -5.631 } #MC1038: HO2 + CYCHEXENE-C6H10 -> H2O2 + CYCC6H91-C6H9 { a = 6.64460e+06 n = 1.8799 E = 51.80 } # --- X13-C6H10 reactions --- # MC9390: X13-C6H10 + H -> C6H11 { a = 1.320e+13 n = 0.000 E = 13.640 } MC9391: C6H11 -> H + X13-C6H10 { a = 2.84e+14 n = -0.0873 E = 190.569} # --- X15-C6H10 reactions --- # MC1040: X15-C6H10 + OH -> X15C6H93-C6H9 + H2O { a = 5.528e+04 n = 2.640 E = -8.029 } MC1041: X15-C6H10 + O -> X15C6H93-C6H9 + OH { a = 1.320e+06 n = 2.430 E = 5.063 } # --- C6H11 reactions --- # #MC9420: C6H11 -> CYCHEXRAD-C6H11 { a = 1.000e+08 n = 0.860 E = 24.686 } #MC9421: CYCHEXRAD-C6H11 -> C6H11 { a = 6.655e+15 n = -0.771 E = 65.6832}#scanman #Use SIRJEAN - RING OPENING: CLOSING FROM REVERSE - JUNE 26 2013 MC9421: CYCHEXRAD-C6H11 -> C6H11 { a = 2.75e+12 n = 0.624 E = 128.78} MC9420: C6H11 -> CYCHEXRAD-C6H11 { a = 5.31e+04 n = 1.921 E = 27.88 } MC1043: C6H11 -> H + X15-C6H10 { a = 9.866e+15 n = -0.359 E = 230.946 } #NEW PATH: FROM SILKE: JULY 12 2013 cyhx1n3j + ho2 = cyhx1n3oj + oh 7.00e+12 0. -1000 #NOT IMPORTANT - FORGET IT #MC1000: CYCC6H91-C6H9 + HO2 -> C5H81-3-C5H8 + HCO + OH { a = 7.0E+12 n = 0 E = -4.184} # --- CHX1O2J-C6H9O reactions --- # #Only 3 reactions for this species - Get rid of this? MC1082: CHX1O2J-C6H9O -> 2 C2H4 + HCCO { a = 4.240e+15 n = 0.195 E = 151.825 } MC1083: CHX1O2J-C6H9O -> C2H3 + CH2CO + C2H4 { a = 8.110e+13 n = 0.508 E = 119.315 } # --- CHXO12-C6H10O reactions --- # MC9430: HCO + CHXO12-C6H10O -> CHXCHO2OJ-C7H11O2 { a = 1.000e+11 n = 0.000 E = 23.012 } MC9431: CHXCHO2OJ-C7H11O2 -> CHXO12-C6H10O + HCO { a = 2.5455e+18 n = -1.777 E = 123.35}#scanman # --- RODC6JDO-C6H5O2 reactions --- # #Want to get rid of this species - But how? MC1098: RODC6JDO-C6H5O2 -> CO + ODCCDCCDCJ-C5H5O { a = 9.223e+20 n = -1.265 E = 114.302 } MC1002: A1--C6H5 + O2 -> RODC6JDO-C6H5O2 { a = 6.460e+41 n = -7.940 E = 103.797 }#Want to get rid of RODC6JDO-C6H5O2. Only 2 reactions # --- CHX1O2O-C6H8O2 reactions --- # MC9440: CH3 + CHX1O2O-C6H8O2 -> MCH2O1OJ-C7H11O2 { a = 8.000e+12 n = 0.000 E = 35.564 } MC9441: MCH2O1OJ-C7H11O2 -> CHX1O2O-C6H8O2 + CH3 { a = 1.438e+25 n = -2.738 E = 75.633} # --- CHX1O3O-C6H8O2 reactions --- # MC1100: CH3 + CHX1O3O-C6H8O2 -> MCH2O4OJ-C7H11O2 { a = 8.000e+12 n = 0.000 E = 35.564 } MC1101: MCH2O4OJ-C7H11O2 -> CHX1O3O-C6H8O2 + CH3 { a = 4.103e+12 n = 0.000 E = 68.493 } # --- MCHJDE-C7H9 reactions --- # MC1151: MCHJDE-C7H9 -> CH3 + A1-C6H6 { a = 1.365e+22 n = -2.480 E = 50.834 } MC9460: H + A1CH3-C7H8 -> MCHJDE-C7H9 { a = 7.800e+13 n = 0.000 E = 0.000 } MC9461: MCHJDE-C7H9 -> A1CH3-C7H8 + H { a = 2.904e+18 n = -1.00 E = 54.209}#scanman # --- MCHDE-C7H10 reactions --- # MC1152: MCHDE-C7H10 + OH -> MCHJDE-C7H9 + H2O { a = 2.250e+13 n = 0.000 E = 5.092 } # --- MCHJE-C7H11 reactions --- # MC1153: MCHJE-C7H11 + O2 -> MCHDE-C7H10 + HO2 { a = 6.000e+13 n = 0.000 E = 64.726 } MC1154: HO2 + MCHJE-C7H11 -> O2 + MCHE-C7H12 { a = 1.692e+13 n = 0.028 E = 3.764 } # --- X15C7H114-C7H11 reactions --- # MC1155: X15C7H114-C7H11 -> MCHJE-C7H11 { a = 1.763e+06 n = 0.000 E = -62.062 } MC1021: MCHJE-C7H11 -> X15C7H114-C7H11 { a = 8.579e+15 n = -0.198 E = 125.273 } #TRIAL: JULY 9 2013 - NEW RATES FROM RING CLOSING/OPENING LIKE C7H13 <-> MCHR3 - NOT IMPORTANT #MC1155: X15C7H114-C7H11 -> MCHJE-C7H11 { a = 5.31e+04 n = 1.921 E = 38.66}#ring closure #MC1021: MCHJE-C7H11 -> X15C7H114-C7H11 { a = 2.621e+12 n = 0.63 E = 139.597} MC1156: X15C7H114-C7H11 -> C2H3 + C5H81-3-C5H8 { a = 5.215e+11 n = 0.502 E = 159.990 } # --- CHXDCH2-C7H12 reactions --- # #JULY 3 2013 MC1183: CYCHEXCH2-C7H13 + O2 -> CHXDCH2-C7H12 + HO2 { a = 1.200e+12 n = 0.000 E = 26.778 } #MC1183: CYCHEXCH2-C7H13 + O2 -> CHXDCH2-C7H12 + HO2 { a = 3.200e+12 n = 0.000 E = 20.9 }#LAW #JULY 5 2013 #MC1183: CYCHEXCH2-C7H13 + O2 -> CHXDCH2-C7H12 + HO2 { a = 3.00e+11 n = 0.000 E = 26.778 }#LITTLE DIFF MC9470: CHXDCH2-C7H12 + HO2 -> MCH1QX-C7H13O2 { a = 8.000e+10 n = 0.000 E = 25.104 } MC9471: MCH1QX-C7H13O2 -> HO2 + CHXDCH2-C7H12 { a = 6.259e+21 n = -2.775 E = 68.666 } MC9480: CHXDCH2-C7H12 + HO2 -> CHXJ1CH2Q-C7H13O2 { a = 1.600e+11 n = 0.000 E = 32.217 } MC9481: CHXJ1CH2Q-C7H13O2 -> HO2 + CHXDCH2-C7H12 { a = 1.308e+18 n = -1.756 E = 64.6766}#scanman MC1159: CHXDCH2-C7H12 + H -> CYCHEXCH2-C7H13 { a = 6.250e+11 n = 0.510 E = 10.962 } MC9490: CHXDCH2-C7H12 + H -> MCHR1-C7H13 { a = 1.060e+12 n = 0.510 E = 5.146 } MC9491: MCHR1-C7H13 -> H + CHXDCH2-C7H12 { a = 9.4769e+09 n = 1.152 E = 154.21}#scanman # --- MCHE-C7H12 reactions --- # MC1161: MCHE-C7H12 + HO2 -> MCHJE-C7H11 + H2O2 { a = 2.800e+12 n = 0.000 E = 62.342 } MC9510: MCHE-C7H12 + HO2 -> MCH2QJ1-C7H13O2 { a = 8.000e+10 n = 0.000 E = 29.288 } MC9511: MCH2QJ1-C7H13O2 -> HO2 + MCHE-C7H12 { a = 2.988e+22 n = -3.00787 E = 84.3261}#scanman MC1163: MCHE-C7H12 + H -> MCHR3-C7H13 { a = 8.800e+12 n = 0.000 E = 13.640 } MC1164: MCHE-C7H12 + H -> MCHR4-C7H13 { a = 4.400e+12 n = 0.000 E = 13.640 } MC1165: MCHE-C7H12 + OH -> MCHJE-C7H11 + H2O { a = 4.500e+13 n = 0.000 E = 9.276 } #NEW PATH: JULY 3 2013, RM JULY 8 2013 #MC1265: CHXDCH2-C7H12 + OH -> MCHJE-C7H11 + H2O { a = 4.5e+13 n = 0.000 E = 9.276 } MC1166: MCHE-C7H12 + H -> MCHR2-C7H13 { a = 8.800e+12 n = 0.000 E = 13.640 } MC1167: MCHE-C7H12 + HO2 -> MCH1QJ2-C7H13O2 { a = 3.598e+11 n = 0.034 E = 27.952 } MC1020: MCH1QJ2-C7H13O2 -> HO2 + MCHE-C7H12 { a = 3.749e+22 n = -2.960 E = 79.894 } MC1168: MCHE-C7H12 + H -> MCHR1-C7H13 { a = 4.400e+12 n = 0.000 E = 13.640 } #LLNL DET PATH JULY 3 2013 - LATER #MC4323: MCHE-C7H12 + O2 -> MCHJE-C7H11 + HO2 { a = 5.400E+13 n = 0.000 E = 159.829 } #JULY 1 2013: DECOMP. OF MCHE #FROM TSANG 1978, INT J CHEM KIN, 10 (11) MC9400: MCHE-C7H12 -> I-C5H8 + C2H4 { a = 1.07E+15 n = 0.0 E = 278.51}#NOT THAT IMPORTANT: COULD KEEP IT # --- X24-C7H12 reactions --- # MC1169: X24-C7H12 + H -> C7H13 { a = 1.320e+13 n = -0.000 E = 13.640 } MC1019: C7H13 -> H + X24-C7H12 { a = 3.284e+10 n = 0.608 E = 124.150 } # --- AC7H13C-C7H13 reactions --- # MC1170: AC7H13C-C7H13 -> C2H5 + I-C5H8 { a = 2.488e+14 n = 0.279 E = 160.475 } # --- AC7H13F-C7H13 reactions --- # MC1171: AC7H13F-C7H13 -> C2H4 + AC5H9D-C5H9 { a = 1.256e+13 n = 0.406 E = 123.085 } MC1172: AC7H13F-C7H13 -> AC7H13C-C7H13 { a = 3.670e+12 n = -0.600 E = 64.015 } #MC1173f: AC7H13F-C7H13 -> MCHR1-C7H13 { a = 1.000e+08 n = 0.860 E = 24.686 } #NEW RATE - JAN 24 2013 - SIRJEAN MC1173: AC7H13F-C7H13 -> MCHR1-C7H13 { a = 5.31e+04 n = 1.921 E = 27.8 } MC93: MCHR1-C7H13 -> AC7H13F-C7H13 { A = 2.75e+12 n = 0.624 E = 128.786} # --- C7H13 reactions --- # #MC1174f: C7H13 -> MCHR3-C7H13 { a = 1.000e+08 n = 0.860 E = 35.564 } #MC1175f: C7H13 -> CYCHEXCH2-C7H13 { a = 1.000e+08 n = 0.860 E = 7.962 } #MC1176f: C7H13 -> MCHR2-C7H13 { a = 1.000e+08 n = 0.860 E = 36.401 } #NEW RATES - JAN 24 2013 - SIRJEAN MC1174: C7H13 -> MCHR3-C7H13 { a = 5.31e+04 n = 1.921 E = 38.66}#ring closure MC100: MCHR3-C7H13 -> C7H13 { a = 2.621e+12 n = 0.63 E = 139.597} MC1176: C7H13 -> MCHR2-C7H13 { a = 5.31e+04 n = 1.921 E = 39.5 }#ring closure MC96: MCHR2-C7H13 -> C7H13 { A = 2.621e+12 n = 0.63 E = 140.437} #ring-opening MC1175: C7H13 -> CYCHEXCH2-C7H13 { a = 5.31e+04 n = 1.921 E = 8.96} MC98: CYCHEXCH2-C7H13 -> C7H13 { A = 2.621e+12 n = 0.63 E = 109.897} # --- CYCHEXCH2-C7H13 reactions --- # MC1182: CYCHEXCH2-C7H13 + HO2 -> CHXCH2OJ-C7H13O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } #MC1183: CYCHEXCH2-C7H13 + O2 -> CHXDCH2-C7H12 + HO2 { a = 3.000e+13 n = 0.000 E = 26.778 }#WITH CHXDCH2 REACTIONS MC9520: CYCHEXCH2-C7H13 + O2 -> CHXCH2OO-C7H13O2 { a = 2.000e+12 n = 0.000 E = 0.000 } MC9521: CHXCH2OO-C7H13O2 -> O2 + CYCHEXCH2-C7H13 { a = 2.900e+20 n = -1.817 E = 149.452}#scanman # --- EC7H13A-C7H13 reactions --- # MC1185: EC7H13A-C7H13 -> C3H6 + C4H7 { a = 1.512e+12 n = 0.523 E = 52.500 } #MC1186f: EC7H13A-C7H13 -> MCHR4-C7H13 { a = 1.000e+08 n = 0.860 E = 24.686 } #CHANGE B - SIRJEAN ET AL. - RING OPENING/RING CLOSURE - JAN 24 2013 MC1186: MCHR4-C7H13 -> EC7H13A-C7H13 { a = 2.75e+12 n = 0.624 E = 128.786} MC118: EC7H13A-C7H13 -> MCHR4-C7H13 { a = 5.31e+04 n = 1.921 E = 27.8} # --- GC7H13I-C7H13 reactions --- # MC1187: GC7H13I-C7H13 -> C2H5 + I-C5H8 { a = 1.326e+14 n = 0.461 E = 163.675 } # --- GC7H13L-C7H13 reactions --- # #MC1188f: GC7H13L-C7H13 -> MCHR2-C7H13 { a = 1.000e+08 n = 0.860 E = 24.686 } #NEW RATE - JAN 24 2013 - SIRJEAN MC1188: GC7H13L-C7H13 -> MCHR2-C7H13 { a = 5.31e+04 n = 1.921 E = 27.8} MC110: MCHR2-C7H13 -> GC7H13L-C7H13 { A = 2.75e+12 n = 0.624 E = 128.786} MC1189: GC7H13L-C7H13 -> GC7H13I-C7H13 { a = 3.670e+12 n = -0.600 E = 54.392 } MC1190: GC7H13L-C7H13 -> C2H4 + CC5H9A-C5H9 { a = 6.733e+12 n = 0.396 E = 123.116 } # --- KC7H13G-C7H13 reactions --- # #MC1191f: KC7H13G-C7H13 -> MCHR3-C7H13 { a = 1.000e+08 n = 0.860 E = 24.686 } #NEW RATE - JAN 24 2013 - SIRJEAN MC1191: KC7H13G-C7H13 -> MCHR3-C7H13 { a = 5.31e+04 n = 1.921 E = 27.8} MC113: MCHR3-C7H13 -> KC7H13G-C7H13 { A = 2.75e+12 n = 0.624 E = 128.786} MC1192: KC7H13G-C7H13 -> C2H4 + C5H9 { a = 8.908e+10 n = 0.560 E = 66.355 } # --- MCHR1-C7H13 reactions --- # MC1270: MCHR1-C7H13 + O2 -> MCH1OO-C7H13O2 { a = 1.500e+12 n = 0.000 E = 0.000 } MC1271: MCH1OO-C7H13O2 -> O2 + MCHR1-C7H13 { a = 1.803e+24 n = -2.816 E = 160.46}#scanman MC1194: MCHR1-C7H13 + HO2 -> MCH1OJ-C7H13O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } MC1195: MCHR1-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 1.200e+12 n = 0.000 E = 33.890 } #JULY 2 2013 #MC1195: MCHR1-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 3.200e+12 n = 0.000 E = 20.9 }#LAW # --- MCHR2-C7H13 reactions --- # MC1196: MCHR2-C7H13 -> CH3 + CYCHEXENE-C6H10 { a = 1.518e+13 n = 0.396 E = 137.320 } MC1197: MCHR2-C7H13 + HO2 -> MCH2OJ-C7H13O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } MC1198: MCHR2-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 9.000e+11 n = 0.000 E = 31.506 } #JULY 2 2013 #MC1198: MCHR2-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 3.200e+12 n = 0.000 E = 20.9 }#LAW MC1272: MCHR2-C7H13 + O2 -> MCH2OO-C7H13O2 { a = 3.000e+12 n = 0.000 E = 0.000 } MC1273: MCH2OO-C7H13O2 -> O2 + MCHR2-C7H13 { a = 9.053e+22 n = -2.419 E = 157.305}#scanman # --- MCHR3-C7H13 reactions --- # MC1200: MCHR3-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 1.200e+12 n = 0.000 E = 33.890 } #JULY 2 2013 #MC1200: MCHR3-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 3.200e+12 n = 0.000 E = 20.9 }#LAW MC1274: MCHR3-C7H13 + O2 -> MCH3OO-C7H13O2 { a = 3.000e+12 n = 0.000 E = 0.000 } MC1275: MCH3OO-C7H13O2 -> O2 + MCHR3-C7H13 {a = 9.0537e+22 n = -2.419 E = 157.305}#scanman MC1202: MCHR3-C7H13 + HO2 -> MCH3OJ-C7H13O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } # --- MCHR4-C7H13 reactions --- # MC1276: MCHR4-C7H13 + O2 -> MCH4OO-C7H13O2 { a = 1.500e+12 n = 0.000 E = 0.000 } MC1277: MCH4OO-C7H13O2 -> O2 + MCHR4-C7H13 { a = 4.527e+22 n = -2.419 E = 157.305}#scanman MC1204: MCHR4-C7H13 + HO2 -> MCH4OJ-C7H13O + OH { a = 7.000e+12 n = 0.000 E = -4.184 } #JULY 3 2013 - ADD MC1205: MCHR4-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 1.200E+12 n = 0.000 E = 33.890 }#LITTLE EFFECT #MC1205: MCHR4-C7H13 + O2 -> MCHE-C7H12 + HO2 { a = 3.200e+12 n = 0.000 E = 20.9 }#LAW # --- C7H1416-C7H14 reactions --- # MC1219: C7H1416-C7H14 -> H + C7H13 { a = 6.389e+13 n = -0.069 E = 146.642 } MC1300: C7H1416-C7H14 -> MCH-C7H14 { a = 1.000e+08 n = 0.860 E = 0.000 } MC1301: MCH-C7H14 -> C7H1416-C7H14 { a = 4.97e+20 n = -0.9647 E = 375.754}#scanman # --- C7H14AF-C7H14 reactions --- # MC1221: C7H14AF-C7H14 -> CH3 + C6H11 { a = 3.893e+09 n = 0.933 E = 52.547 } MC1302: C7H14AF-C7H14 -> MCH-C7H14 { a = 1.000e+08 n = 0.860 E = 0.000 } MC1303: MCH-C7H14 -> C7H14AF-C7H14 { a = 3.736e+18 n = -0.509 E = 376.47 }#scanman # --- C7H14GL-C7H14 reactions --- # MC1304: C7H14GL-C7H14 -> MCH-C7H14 { a = 1.000e+08 n = 0.860 E = 0.000 } MC1305: MCH-C7H14 -> C7H14GL-C7H14 { a = 3.736e+18 n = -0.509 E = 376.47}#scanman # --- MCH-C7H14 reactions --- # MC1227: MCH-C7H14 + CH3 -> CYCHEXCH2-C7H13 + CH4 { a = 4.521e-01 n = 3.650 E = 29.932 } MC1228: MCH-C7H14 + O -> MCHR4-C7H13 + OH { a = 5.510e+05 n = 2.450 E = 11.841 } MC1230: MCH-C7H14 + CH3O -> MCHR1-C7H13 + CH3OH { a = 2.290e+10 n = 0.000 E = 12.021 } MC1236: MCH-C7H14 + O -> MCHR1-C7H13 + OH { a = 3.830e+05 n = 2.410 E = 4.770 } MC1237: MCH-C7H14 + O2 -> MCHR3-C7H13 + HO2 { a = 4.000e+13 n = 0.000 E = 207.694 } MC1238: MCH-C7H14 + CH3O -> MCHR3-C7H13 + CH3OH { a = 2.900e+11 n = 0.000 E = 19.125 } #MC1240: MCH-C7H14 -> CH3 + CYCHEXRAD-C6H11 { a = 4.980e+23 n = -1.929 E = 371.098 } #TRY HPL FROM ZHANGE ET AL. 2013: JUNE 24 2013 #MC1240: MCH-C7H14 -> CH3 + CYCHEXRAD-C6H11 { a = 1.10e+27 n = -3.20 E = 361.09 }#SIMILAR TO LLNL RATE: SLOWER VASU PROFILE #MC1240: MCH-C7H14 -> CH3 + CYCHEXRAD-C6H11 { a = 4.98e+24 n = -1.929 E = 371.098 }#x10 TO SEE EFFECT - JUN 25 2013 #FORWARD FROM CH3 + I-C3H7 -> I-C4H10: KLIPPENSTEIN 2006 (PHYS. CHEM. CHEM. PHYS.) MC1240f: CH3 + CYCHEXRAD-C6H11 -> MCH-C7H14 { a = 3.1375E+14 n = -0.47 E = -0.81} #NEW PATH: JULY 16 2013 #MC1004: MCH-C7H14 -> C3H6 + C2H4 + C2H4 { a = 4E+12 n = 0 E = 239.932} #MC1005: MCH-C7H14 -> C3H6 + P-C4H8 { a = 4E+12 n = 0 E = 239.932} #MC1241: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR4-C7H13 { a = 9.640e+03 n = 2.600 E = 62.383 } #MC1242: MCH-C7H14 + OH -> MCHR1-C7H13 + H2O { a = 5.733e+10 n = 0.510 E = 0.264 }#LATER #MC1243: MCH-C7H14 + HO2 -> CYCHEXCH2-C7H13 + H2O2 { a = 2.380e+04 n = 2.550 E = 69.011 }#JULY 3 2013 MC1244: MCH-C7H14 + O -> MCHR3-C7H13 + OH { a = 1.102e+06 n = 2.450 E = 11.841 } #MC1245: MCH-C7H14 + OH -> MCHR4-C7H13 + H2O { a = 4.670e+07 n = 1.610 E = -0.146 }#LATER MC1246: MCH-C7H14 + CH3 -> MCHR1-C7H13 + CH4 { a = 6.010e-10 n = 6.362 E = 3.736 } #MC1247: CH3O2 + MCH-C7H14 -> CH3O + OH + CYCHEXCH2-C7H13 { a = 2.380e+04 n = 2.550 E = 73.195 } #MC1248: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR3-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } #MC1249: MCH-C7H14 + OH -> CYCHEXCH2-C7H13 + H2O { a = 5.268e+09 n = 0.970 E = 6.636 }#LATER MC1250: MCH-C7H14 + CH3 -> MCHR3-C7H13 + CH4 { a = 3.020e+00 n = 3.460 E = 22.933 } MC1252: MCH-C7H14 + O -> MCHR2-C7H13 + OH { a = 1.102e+06 n = 2.450 E = 11.841 } MC1253: MCH-C7H14 + CH3O -> MCHR2-C7H13 + CH3OH { a = 2.900e+11 n = 0.000 E = 19.125 } MC1254: MCH-C7H14 + CH3 -> MCHR2-C7H13 + CH4 { a = 3.020e+00 n = 3.460 E = 22.933 } MC1255: MCH-C7H14 + O2 -> MCHR2-C7H13 + HO2 { a = 4.000e+13 n = 0.000 E = 207.694 } MC1256: MCH-C7H14 + O -> CYCHEXCH2-C7H13 + OH { a = 9.798e+05 n = 2.430 E = 19.874 } #MC1257: MCH-C7H14 + OH -> MCHR2-C7H13 + H2O { a = 9.340e+07 n = 1.610 E = -0.146 }#LATER MC1258: MCH-C7H14 + CH3O -> CYCHEXCH2-C7H13 + CH3OH { a = 2.170e+11 n = 0.000 E = 27.020 } #MC1259: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR1-C7H13 { a = 3.610e+03 n = 2.550 E = 48.250 } MC1260: MCH-C7H14 + CH3 -> MCHR4-C7H13 + CH4 { a = 1.510e+00 n = 3.460 E = 22.933 } MC1261: MCH-C7H14 + CH3O -> MCHR4-C7H13 + CH3OH { a = 1.450e+11 n = 0.000 E = 19.125 } #MC1262: MCH-C7H14 + HO2 -> MCHR4-C7H13 + H2O2 { a = 9.640e+03 n = 2.600 E = 58.199 }#JULY 3 2013 #BASED ON SARATHY 2011 MC1233: MCH-C7H14 + HO2 -> MCHR1-C7H13 + H2O2 { a = 6.50E+02 n = 3.01 E = 50.536 }#JULY 3 2013 MC1235: MCH-C7H14 + HO2 -> MCHR2-C7H13 + H2O2 { a = 12.64E1 n = 3.37 E = 57.35 }#JULY 3 2013 MC1231: MCH-C7H14 + HO2 -> MCHR3-C7H13 + H2O2 { a = 12.64E1 n = 3.37 E = 57.35 }#JULY 3 2013 MC1262: MCH-C7H14 + HO2 -> MCHR4-C7H13 + H2O2 { a = 6.32E1 n = 3.37 E = 57.35 }#JULY 3 2013 MC1243: MCH-C7H14 + HO2 -> CYCHEXCH2-C7H13 + H2O2 { a = 20.4E0 n = 3.59 E = 71.79}#JULY 3 2013 #JULY 6 2013 MC1259: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR1-C7H13 { a = 2.06E2 n = 3.12 E = 55.134 } MC1232: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR2-C7H13 { a = 20.36 n = 3.58 E = 59.272 } MC1248: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR3-C7H13 { a = 20.36 n = 3.58 E = 59.272 } MC1241: CH3O2 + MCH-C7H14 -> CH3O + OH + MCHR4-C7H13 { a = 10.18 n = 3.58 E = 59.272 } MC1247: CH3O2 + MCH-C7H14 -> CH3O + OH + CYCHEXCH2-C7H13 { a = 0.693 n = 3.97 E = 76.410 } #JAN 29 2013 - TRY IT OUT - SIVARAMAKRISHNAN ET AL. #UNWANTED LENGTHENING OF IGN DELAYS IN NTC REGION - THESE RATES ARE NOW USEFUL TO US - EACT -VE FOR THOSE! - JULY 15 2013 MC1245: MCH-C7H14 + OH -> MCHR4-C7H13 + H2O { a = 9.709e4 n = 2.451 E = -4.872 } #MCH(rad4) para MC1226: MCH-C7H14 + OH -> MCHR3-C7H13 + H2O { a = 1.941e5 n = 2.451 E = -4.872 } #MCH(rad3) meta MC1257: MCH-C7H14 + OH -> MCHR2-C7H13 + H2O { a = 1.941e5 n = 2.451 E = -4.872 } #MCH(rad2) ortho MC1242: MCH-C7H14 + OH -> MCHR1-C7H13 + H2O { a = 5.122e5 n = 2.060 E = -7.673 } #MCH(rad5) tertiary MC1249: MCH-C7H14 + OH -> CYCHEXCH2-C7H13 + H2O { a = 2.0038e7 n = 1.763 E = 0.133 } #MCH(rad1) primary-side chain #FOLLOWING PEUKERT ET AL. 2011 MC1229: MCH-C7H14 + H -> MCHR3-C7H13 + H2 { a = 2.100e+13 n = 0.0 E = 20.827 }#CYCHEX RATEx4/12 MC1251: MCH-C7H14 + H -> MCHR2-C7H13 + H2 { a = 2.100e+13 n = 0.0 E = 20.827 }#CYCHEX RATEx4/12 MC1234: MCH-C7H14 + H -> MCHR4-C7H13 + H2 { a = 1.050e+13 n = 0.0 E = 20.827 }#CYCHEX RATEx2/12 MC1263: MCH-C7H14 + H -> MCHR1-C7H13 + H2 { a = 6.020e+05 n = 2.400 E = 10.807 }#LLNL for rest MC1239: MCH-C7H14 + H -> CYCHEXCH2-C7H13 + H2 { a = 6.651e+05 n = 2.540 E = 28.267 }#LLNL for rest # --- C7ENEJ-ONE-C7H11O reactions --- # MC1320: C7ENEJ-ONE-C7H11O -> CO + C3H6 + A-C3H5 { a = 1.174e+15 n = 0.000 E = 174.093 } MC1321: C7ENEJ-ONE-C7H11O -> C4H6 + CH3CHCHO { a = 5.510e+14 n = 0.117 E = 170.192 } # --- CCXCDCCCCO-C7H11O reactions --- # MC1322: CCXCDCCCCO-C7H11O -> X13-C6H10 + HCO { a = 6.007e+18 n = -1.543 E = 142.980 } # --- MCHYO25-C7H12O reactions --- # MC1328: MCHYO25-C7H12O + OH -> C4H6 + CH3CHCHO + H2O { a = 2.500e+12 n = 0.000 E = 0.000 } MC1329: MCHYO25-C7H12O + OH -> CCXCDCCCCO-C7H11O + H2O { a = 2.500e+12 n = 0.000 E = 0.000 } MC1330: MCHYO25-C7H12O + CH3 -> CCXCDCCCCO-C7H11O + CH4 { a = 5.000e+12 n = 0.000 E = 27.196 } MC1331: MCHYO25-C7H12O + HO2 -> C4H6 + CH3CHCHO + H2O2 { a = 5.000e+12 n = 0.000 E = 69.873 } MC1332: MCHYO25-C7H12O + OH -> C5H81-3-C5H8 + CH2CHO + H2O { a = 2.500e+12 n = 0.000 E = 0.000 } # --- CCOCCCCCX-C7H13O reactions --- # MC1333: CCOCCCCCX-C7H13O -> C3H6COCH3-1-C5H9O + C2H4 { a = 7.783e+12 n = 0.377 E = 123.238 } MC1306: CCOCCCCCX-C7H13O -> MCH1OJ-C7H13O { a = 2.160e+07 n = 0.860 E = 42.258 } MC1307: MCH1OJ-C7H13O -> CCOCCCCCX-C7H13O { a = 2.521e+20 n = -1.368 E = 76.411}#scanman #FROM SIRJEAN - RING CLOSING/OPENING: JULY 17 2013 - CANT APPLY TO MCH3OJ, MCH4OJ, SINCE IC6H12CHO .. IS LUMPED - FORGET IT #MC1306: CCOCCCCCX-C7H13O -> MCH1OJ-C7H13O { a = 5.31e+04 n = 1.921 E = 27.88 }#RING CLOSING #MC1307: MCH1OJ-C7H13O -> CCOCCCCCX-C7H13O { a = 2.75e+12 n = 0.624 E = 128.78}#RING OPENING # --- CCXCCCCCO-C7H13O reactions --- # MC1335: CCXCCCCCO-C7H13O -> C3H6CHO-1-C4H7O + C3H6 { a = 1.980e+12 n = 0.599 E = 121.507 } MC1308: CCXCCCCCO-C7H13O -> MCH2OJ-C7H13O { a = 2.160e+07 n = 0.860 E = 42.258 } MC1309: MCH2OJ-C7H13O -> CCXCCCCCO-C7H13O { a = 2.095e+21 n = -1.5794 E = 87.5043}#scanman #FROM SIRJEAN - RING CLOSING/OPENING: JULY 17 2013 - CANT APPLY TO MCH3OJ, MCH4OJ, SINCE IC6H12CHO .. IS LUMPED - FORGET IT #MC1308: CCXCCCCCO-C7H13O -> MCH2OJ-C7H13O { a = 5.31e+04 n = 1.921 E = 27.88 }#RING CLOSING #MC1309: MCH2OJ-C7H13O -> CCXCCCCCO-C7H13O { a = 2.75e+12 n = 0.624 E = 128.78}#RING OPENING # --- CHXCH2OJ-C7H13O reactions --- # MC1337: CHXCH2OJ-C7H13O -> CYCHEXRAD-C6H11 + CH2O { a = 6.610e+20 n = -1.972 E = 85.508 } # --- C7ENE-ONE-C7H12O reactions --- # MC1323: C7ENE-ONE-C7H12O + H -> C7ENEJ-ONE-C7H11O + H2 { a = 6.184e+07 n = 1.665 E = -0.722 } MC1324: C7ENE-ONE-C7H12O + HO2 -> C7ENEJ-ONE-C7H11O + H2O2 { a = 2.057e+02 n = 3.010 E = 40.926 } MC1325: C7ENE-ONE-C7H12O + CH3 -> C7ENEJ-ONE-C7H11O + CH4 { a = 1.340e+13 n = -0.000 E = 13.807 } MC1326: C7ENE-ONE-C7H12O + OH -> C7ENEJ-ONE-C7H11O + H2O { a = 2.707e+06 n = 2.031 E = -5.888 } # --- MCHYO24-C7H12O reactions --- # #Only reaction for C6H11CHO1 - Beware! Why are there no final products? Check MC1400: MCHYO24-C7H12O -> C6H11CHO1 { a = 1.000e+17 n = 0.000 E = 368.192 } MC1402: C6H11CHO1 -> MCHYO24-C7H12O { a = 3.578e+12 n = -0.536 E = 439.643}#scanman #JUNE 24 : COMMENT ABOVE, ADD BELOW: JULY 3 2013 #MC1403: MCHYO24-C7H12O + OH -> C4H6 + CH3COCH2 + H2O { a = 2.500e+12 n = 0.000 E = -0.000 }#DIDNT HELP # --- IC6H12CHO4-C7H13O reactions --- # MC1338: IC6H12CHO4-C7H13O -> C3H6CHO-1-C4H7O + C3H6 { a = 3.983e+05 n = 2.265 E = 89.195 } MC1339: IC6H12CHO4-C7H13O -> MCH4OJ-C7H13O { a = 1.124e-06 n = 4.667 E = 17.976 } MC1018: MCH4OJ-C7H13O -> IC6H12CHO4-C7H13O { a = 1.970e+19 n = -1.156 E = 88.353 } MC1340: IC6H12CHO4-C7H13O -> C4H8CHO-1-C5H9O + C2H4 { a = 1.685e+08 n = 1.912 E = 114.915 } MC1341: IC6H12CHO4-C7H13O -> MCH3OJ-C7H13O { a = 2.937e+15 n = -1.602 E = 58.992 } MC1017: MCH3OJ-C7H13O -> IC6H12CHO4-C7H13O { a = 3.940e+19 n = -1.156 E = 88.353 } # --- MCH1OJ-C7H13O reactions --- # MC1342: MCH1OJ-C7H13O -> CH3 + CHXDO-C6H10O { a = 2.014e+15 n = -0.227 E = 66.337 } MC1603: MCH1OJ-C7H13O + O2 -> MCHO-C7H12O + HO2 { a = 3.000e+13 n = 0.000 E = 17.280 } MC1604: HO2 + MCHO-C7H12O -> O2 + MCH1OJ-C7H13O { a = 0.019474 n = 5.806 E = 8.801}#scanman # --- MCH2OJ-C7H13O reactions --- # MC1605: MCH2OJ-C7H13O + O2 -> MCHO-C7H12O + HO2 { a = 3.000e+13 n = 0.000 E = 17.280 } MC1606: HO2 + MCHO-C7H12O -> O2 + MCH2OJ-C7H13O { a = 0.04558 n = 5.746 E = 18.7738 }#scanman # --- MCH3OJ-C7H13O reactions --- # MC1607: MCH3OJ-C7H13O + O2 -> MCHO-C7H12O + HO2 { a = 3.000e+13 n = 0.000 E = 17.280 } MC1608: HO2 + MCHO-C7H12O -> O2 + MCH3OJ-C7H13O { a = 0.0455774 n = 5.74619 E = 18.7738}#scanman # --- MCH4OJ-C7H13O reactions --- # MC1609: MCH4OJ-C7H13O + O2 -> MCHO-C7H12O + HO2 { a = 3.000e+13 n = 0.000 E = 17.280 } MC1610: HO2 + MCHO-C7H12O -> O2 + MCH4OJ-C7H13O { a = 0.0456 n = 5.746 E = 18.774 } #scanman # --- MCH2O4OJ-C7H11O2 reactions --- # MC1360: MCH2O4OJ-C7H11O2 + O2 -> HO2 + MCH2O4O-C7H10O2 { a = 3.592e+15 n = -0.559 E = 26.161 } MC1016: MCH2O4O-C7H10O2 + HO2 -> O2 + MCH2O4OJ-C7H11O2 { a = 4.751e+10 n = 0.778 E = 159.368 } MC1361: MCH2O4OJ-C7H11O2 -> CH2CHO + CH3CHCO + C2H4 { a = 2.632e+31 n = -6.338 E = 87.151 } MC1362: MCH2O4OJ-C7H11O2 + O2 -> HO2 + MCH3O5O-C7H10O2 { a = 1.910e+13 n = -0.819 E = -11.443 } MC1015: MCH3O5O-C7H10O2 + HO2 -> O2 + MCH2O4OJ-C7H11O2 { a = 1.717e+10 n = 0.815 E = 159.943 } MC1363: MCH2O4OJ-C7H11O2 -> C3H6 + CH2CO + CH2CHO { a = 1.758e+12 n = -0.577 E = 63.743 } # --- MCH2OXOJ-C7H11O2 reactions --- # MC1364: MCH2OXOJ-C7H11O2 -> CHX1O2J-C6H9O + CH2O { a = 1.142e+19 n = -1.673 E = 82.726 } # --- CHXCH2OO-C7H13O2 reactions --- # MC1365: CHXCH2OO-C7H13O2 + HO2 -> CHXCH2OOH-C7H14O2 + O2 { a = 1.750e+11 n = 0.000 E = -7.159 } #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC1365: CHXCH2OO-C7H13O2 + HO2 -> CHXCH2OOH-C7H14O2 + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } MC1501: CHXCH2OO-C7H13O2 -> CHXJ2CH2Q-C7H13O2 { a = 1.500e+11 n = 0.000 E = 87.236 } MC1502: CHXJ2CH2Q-C7H13O2 -> CHXCH2OO-C7H13O2 { a = 1.160e+11 n = -0.2834 E = 36.9321}#scanman MC1367: CHXCH2OO-C7H13O2 -> CHXJ1CH2Q-C7H13O2 { a = 1.000e+11 n = 0.000 E = 100.834 } # --- CHXJ1CH2Q-C7H13O2 reactions --- # MC1368f: CHXJ1CH2Q-C7H13O2 -> MCHYO23-C7H12O + OH { a = 1.350e+13 n = 0.000 E = 56.066 } # --- CHXJ2CH2Q-C7H13O2 reactions --- # MC1503: CHXJ2CH2Q-C7H13O2 -> CHXYCO-2-C7H12O + OH { a = 4.000e+12 n = 0.000 E = 81.588 } MC1504: OH + CHXYCO-2-C7H12O -> CHXJ2CH2Q-C7H13O2 { a = 5.299E+04 n = 3.60 E = 45.367 }#scanman MC1506: CHXJ2CH2Q-C7H13O2 + O2 -> MCHXQ2QJ-C7H13O4 { a = 3.000e+12 n = 0.000 E = 0.000 } MC1507: MCHXQ2QJ-C7H13O4 -> O2 + CHXJ2CH2Q-C7H13O2 { a = 7.57e+19 n = -1.437 E = 161.048}#scanman # --- MCH1OO-C7H13O2 reactions --- # MC1371: MCH1OO-C7H13O2 + MCH-C7H14 -> MCH1OOH-C7H14O2 + MCHR3-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1372: MCH1OO-C7H13O2 -> MCH1QJ2-C7H13O2 { a = 2.500e+11 n = -0.000 E = 115.060 } MC1373: MCH1OO-C7H13O2 -> MCH1QX-C7H13O2 { a = 3.000e+11 n = 0.000 E = 123.010 } MC1374: MCH1OO-C7H13O2 + CH3O2 -> MCH1OJ-C7H13O + CH3O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1375: MCH1OO-C7H13O2 + MCH-C7H14 -> MCH1OOH-C7H14O2 + MCHR2-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1376: MCH1OO-C7H13O2 -> MCH1QJ4-C7H13O2 { a = 1.100e+10 n = -0.000 E = 102.090 } MC1377: MCH1OO-C7H13O2 + MCH-C7H14 -> MCH1OOH-C7H14O2 + MCHR1-C7H13 { a = 3.610e+03 n = 2.550 E = 48.250 } MC1378f: MCH1OO-C7H13O2 -> MCH1QJ3-C7H13O2 { a = 1.900e+11 n = 0.000 E = 100.834 } MC1379: MCH1OO-C7H13O2 + HO2 -> MCH1OOH-C7H14O2 + O2 { a = 1.750e+11 n = 0.000 E = -7.159 } #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC1379: MCH1OO-C7H13O2 + HO2 -> MCH1OOH-C7H14O2 + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } MC1380: MCH1OO-C7H13O2 + MCH-C7H14 -> MCH1OOH-C7H14O2 + MCHR4-C7H13 { a = 9.640e+03 n = 2.600 E = 62.383 } # --- MCH1QJ2-C7H13O2 reactions --- # MC1381: MCH1QJ2-C7H13O2 -> MCHYO23-C7H12O + OH { a = 6.300e+12 n = -0.000 E = 66.526 } MC1014: OH + MCHYO23-C7H12O -> MCH1QJ2-C7H13O2 { a = 1.825e+02 n = 3.547 E = -4.042 } # --- MCH1QJ3-C7H13O2 reactions --- # MC1382f: MCH1QJ3-C7H13O2 -> MCHYO24-C7H12O + OH { a = 4.000e+12 n = 0.000 E = 81.588 } #MC1383: MCH1QJ3-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.800e+16 n = -0.430 E = 116.751 } #MC1383: MCH1QJ3-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.4488e+10 n = 1.139 E = 109.20 }#MAINTAIN BRANCHING RATIO MC1383: MCH1QJ3-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 2.75e+12 n = 0.624 E = 128.78}#RING-OPENING: JUNE 28 2013 # --- MCH1QJ4-C7H13O2 reactions --- # MC1384: MCH1QJ4-C7H13O2 -> MCHYO25-C7H12O + OH { a = 3.659e-13 n = 7.231 E = 8.527 } # --- MCH2OO-C7H13O2 reactions --- # MC1385: 2 MCH2OO-C7H13O2 -> 2 MCH2OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1386: MCH2OO-C7H13O2 -> MCH1QJ4-C7H13O2 { a = 1.100e+10 n = -0.000 E = 101.880 } MC1387: MCH2OO-C7H13O2 + MCH4OO-C7H13O2 -> MCH2OJ-C7H13O + MCH4OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1388: MCH2OO-C7H13O2 + CH3O2 -> MCH2OJ-C7H13O + CH3O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1389: MCH2OO-C7H13O2 + MCH-C7H14 -> MCH2OOH-C7H14O2 + MCHR2-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1390: MCH2OO-C7H13O2 + HO2 -> MCH2OOH-C7H14O2 + O2 { a = 1.750e+11 n = 0.000 E = -7.159 } #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC1390: MCH2OO-C7H13O2 + HO2 -> MCH2OOH-C7H14O2 + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } MC1391: MCH2OO-C7H13O2 + MCH-C7H14 -> MCH2OOH-C7H14O2 + MCHR3-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1392: MCH2OO-C7H13O2 + MCH3OO-C7H13O2 -> MCH2OJ-C7H13O + MCH3OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1393f: MCH2OO-C7H13O2 -> MCH2QX-C7H13O2 { a = 1.100e+11 n = 0.000 E = 102.090 } MC1394: MCH2OO-C7H13O2 -> MCH1QJ2-C7H13O2 { a = 1.200e+11 n = -0.000 E = 115.060 } MC1395: MCH2OO-C7H13O2 -> MCH3QJ1-C7H13O2 { a = 1.860e+11 n = -0.000 E = 100.834 } MC1011: MCH3QJ1-C7H13O2 -> MCH2OO-C7H13O2 { a = 1.395e+02 n = 1.928 E = 22.352 } MC1396: MCH2OO-C7H13O2 + MCH-C7H14 -> MCH2OOH-C7H14O2 + MCHR1-C7H13 { a = 3.610e+03 n = 2.550 E = 48.250 } MC1397: MCH2OO-C7H13O2 + MCH1OO-C7H13O2 -> MCH2OJ-C7H13O + MCH1OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 }#SAME AS SARATHY RATE, OK MC1398: MCH2OO-C7H13O2 + MCH-C7H14 -> MCH2OOH-C7H14O2 + MCHR4-C7H13 { a = 9.640e+03 n = 2.600 E = 62.383 } MC1399: MCH2OO-C7H13O2 -> MCH2QJ1-C7H13O2 { a = 6.200e+10 n = 0.000 E = 103.345 } # --- MCH2QJ1-C7H13O2 reactions --- # MC1713: MCH2QJ1-C7H13O2 + O2 -> MCH2Q1QJ-C7H13O4 { a = 1.500e+12 n = 0.000 E = 0.000 } MC1714: MCH2Q1QJ-C7H13O4 -> O2 + MCH2QJ1-C7H13O2 { a = 6.89e+20 n = -1.635 E = 159.77}#scanman MC1401f: MCH2QJ1-C7H13O2 -> MCHYO23-C7H12O + OH { a = 1.350e+13 n = 0.000 E = 56.066 } # --- MCH2QX-C7H13O2 reactions --- # MC1801: MCH2QX-C7H13O2 + O2 -> MCH2QXQJ-C7H13O4 { a = 2.000e+12 n = 0.000 E = 0.000 } MC1802: MCH2QXQJ-C7H13O4 -> O2 + MCH2QX-C7H13O2 {a = 2.61154e+17 n = -0.845018 E = 153.237}#scanman MC1803: MCH2QX-C7H13O2 -> CHXYCO-2-C7H12O + OH { a = 9.100e+12 n = 0.000 E = 91.630 } MC1804: OH + CHXYCO-2-C7H12O -> MCH2QX-C7H13O2 { a = 6.23456E+02 n = 4.19739 E = 47.5985}#scanman MC1404: MCH2QX-C7H13O2 -> MCHO-C7H12O + OH { a = 1.500e+13 n = 0.000 E = 146.440 } #MC1405: MCH2QX-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.800e+16 n = -0.430 E = 116.751 } #MC1405: MCH2QX-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.4488e+10 n = 1.139 E = 109.20 }#MAINTAIN BRANCHING RATIO MC1405: MCH2QX-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 2.75e+12 n = 0.624 E = 128.78}#BASED ON RING-OPENING # --- MCH3OO-C7H13O2 reactions --- # MC1406: MCH3OO-C7H13O2 + HO2 -> MCH3OOH-C7H14O2 + O2 { a = 1.750e+11 n = 0.000 E = -7.159 } #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC1406: MCH3OO-C7H13O2 + HO2 -> MCH3OOH-C7H14O2 + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } MC1407: MCH3OO-C7H13O2 + MCH1OO-C7H13O2 -> MCH3OJ-C7H13O + MCH1OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1408: MCH3OO-C7H13O2 -> MCH3QJ1-C7H13O2 { a = 3.238e+10 n = 0.171 E = 95.205 } MC1010: MCH3QJ1-C7H13O2 -> MCH3OO-C7H13O2 { a = 1.774e+10 n = -0.238 E = 52.311 } MC1409: MCH3OO-C7H13O2 + MCH-C7H14 -> MCH3OOH-C7H14O2 + MCHR3-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1410: MCH3OO-C7H13O2 -> MCH1QJ2-C7H13O2 { a = 2.500e+11 n = -0.000 E = 115.060 } MC1411: MCH3OO-C7H13O2 + MCH-C7H14 -> MCH3OOH-C7H14O2 + MCHR2-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1412: MCH3OO-C7H13O2 + MCH-C7H14 -> MCH3OOH-C7H14O2 + MCHR1-C7H13 { a = 3.610e+03 n = 2.550 E = 48.250 } MC1413: MCH3OO-C7H13O2 -> MCH1QJ4-C7H13O2 { a = 1.100e+10 n = -0.000 E = 101.880 } MC1414: MCH3OO-C7H13O2 + MCH-C7H14 -> MCH3OOH-C7H14O2 + MCHR4-C7H13 { a = 9.640e+03 n = 2.600 E = 62.383 } MC1415: MCH3OO-C7H13O2 + CH3O2 -> MCH3OJ-C7H13O + CH3O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1416: MCH3OO-C7H13O2 + MCH4OO-C7H13O2 -> MCH3OJ-C7H13O + MCH4OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } MC1417: 2 MCH3OO-C7H13O2 -> 2 MCH3OJ-C7H13O + O2 { a = 1.400e+16 n = -1.610 E = 7.782 } # --- MCH3QJ1-C7H13O2 reactions --- # MC1418: MCH3QJ1-C7H13O2 + O2 -> MCH2Q6QJ-C7H13O4 { a = 6.778e+12 n = -0.166 E = -0.215 } MC1009: MCH2Q6QJ-C7H13O4 -> O2 + MCH3QJ1-C7H13O2 { a = 2.066e+19 n = -1.206 E = 156.529 } #MC1420: MCH3QJ1-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.800e+16 n = -0.430 E = 116.751 } #RATE KEEPING BRANCHING RATIO #MC1420: MCH3QJ1-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 3.4488e+10 n = 1.139 E = 109.20 }#x1 #MC1420: MCH3QJ1-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 17.2e+10 n = 1.139 E = 109.20 }#x5: THIS WORKS, BUT HOW DO WE JUSTIFY IT? #JUNE 27 2013 - SAME AS RING OPENING RATE MC1420: MCH3QJ1-C7H13O2 -> OH + C7ENE-ONE-C7H12O { a = 2.75e+12 n = 0.624 E = 128.78}#CYCHEXRAD -> C6H11: SIRJEAN: fNO EACT CORRECTION SINCE NO INFO. #CONCERTED ELIM - RATE FROM BATTIN-LECLERC 2013 FOR EACH ISOMER #3.85E+12 SILKE #JUNE 27 2013, JULY 4 2013 : A = 8.45E12-->1E12 #JULY 5 2013 : A = 1E12 --> 2E12 MC1491: MCH1OO-C7H13O2 -> MCHE-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 132.9 }#132.9, 8.45E+12: original MC1492: MCH2OO-C7H13O2 -> MCHE-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 132.9 } MC1419: MCH3OO-C7H13O2 -> MCHE-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 132.9 } MC1493: MCH4OO-C7H13O2 -> MCHE-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 132.9 } MC1494: MCH1OO-C7H13O2 -> CHXDCH2-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 131.3 } MC1495: CHXCH2OO-C7H13O2 -> CHXDCH2-C7H12 + HO2 { a = 3.85E+12 n = 0 E = 126.0 } MC1808: MCH3QJ1-C7H13O2 -> MCHYO24-C7H12O + OH { a = 3.636e+17 n = -1.321 E = 92.987 } MC1809: OH + MCHYO24-C7H12O -> MCH3QJ1-C7H13O2 { a = 1.999e-01 n = 4.516 E = 25.232 } # --- MCH4OO-C7H13O2 reactions --- # MC1421: MCH4OO-C7H13O2 + MCH-C7H14 -> MCH4OOH-C7H14O2 + MCHR3-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1422: MCH4OO-C7H13O2 -> MCH1QJ4-C7H13O2 { a = 5.400e+09 n = -0.000 E = 93.722 } MC1423: MCH4OO-C7H13O2 + MCH-C7H14 -> MCH4OOH-C7H14O2 + MCHR1-C7H13 { a = 3.610e+03 n = 2.550 E = 48.250 } MC1424: MCH4OO-C7H13O2 + HO2 -> MCH4OOH-C7H14O2 + O2 { a = 1.750e+11 n = 0.000 E = -7.159 } #USE SARATHY RATE: JULY 16 2013: NO BIG CHANGE #MC1424: MCH4OO-C7H13O2 + HO2 -> MCH4OOH-C7H14O2 + O2 { a = 1.750e+10 n = 0.000 E = -13.69 } MC1425: MCH4OO-C7H13O2 + MCH-C7H14 -> MCH4OOH-C7H14O2 + MCHR2-C7H13 { a = 1.930e+04 n = 2.600 E = 62.383 } MC1426: MCH4OO-C7H13O2 -> MCH3QJ1-C7H13O2 { a = 1.900e+11 n = -0.000 E = 100.834 } MC1007: MCH3QJ1-C7H13O2 -> MCH4OO-C7H13O2 { a = 1.732e-02 n = 3.105 E = 15.385 } MC1427: MCH4OO-C7H13O2 -> MCH1QJ2-C7H13O2 { a = 2.500e+11 n = -0.000 E = 115.060 } MC1428: MCH4OO-C7H13O2 + MCH-C7H14 -> MCH4OOH-C7H14O2 + MCHR4-C7H13 { a = 9.640e+03 n = 2.600 E = 62.383 } # --- CHXCH2OOH-C7H14O2 reactions --- # MC1429: CHXCH2OOH-C7H14O2 -> OH + CHXCH2OJ-C7H13O { a = 4.476e+21 n = -1.984 E = 193.719 } # --- MCH1OOH-C7H14O2 reactions --- # MC1430: MCH1OOH-C7H14O2 -> OH + MCH1OJ-C7H13O { a = 5.113e+21 n = -2.001 E = 193.848 } # --- MCH2OOH-C7H14O2 reactions --- # MC1431: MCH2OOH-C7H14O2 -> OH + MCH2OJ-C7H13O { a = 4.106e+20 n = -1.614 E = 195.762 } # --- MCH3OOH-C7H14O2 reactions --- # MC1432: MCH3OOH-C7H14O2 -> OH + MCH3OJ-C7H13O { a = 4.560e+21 n = -1.987 E = 193.725 } # --- MCH4OOH-C7H14O2 reactions --- # MC1433: MCH4OOH-C7H14O2 -> OH + MCH4OJ-C7H13O { a = 4.560e+21 n = -1.987 E = 193.725 } # --- CHXCHO2Q-C7H12O3 reactions --- # #MC1439: CHXCHO2Q-C7H12O3 -> OH + CHXCHO2OJ-C7H11O2 { a = 8.745e+21 n = -1.982 E = 193.696 } #TRIAL : RATE SAME AS SARATHY 2011 A/50 JULY 16 2013 MC1439: CHXCHO2Q-C7H12O3 -> OH + CHXCHO2OJ-C7H11O2 { a = 2E+14 n = 0.0 E = 163.02 } # --- MCH2O1Q-C7H12O3 reactions --- # #MC1440: MCH2O1Q-C7H12O3 -> OH + MCH2O1OJ-C7H11O2 { a = 1.246e+22 n = -2.029 E = 193.982 } #TRIAL : RATE SAME AS SARATHY 2011 A/50 JULY 16 2013 MC1440: MCH2O1Q-C7H12O3 -> OH + MCH2O1OJ-C7H11O2 { a = 2E+14 n = 0.0 E = 163.02 } # --- MCH2OXQ-C7H12O3 reactions --- # #MC1441: MCH2OXQ-C7H12O3 -> OH + MCH2OXOJ-C7H11O2 { a = 1.261e+22 n = -2.031 E = 193.986 } #TRIAL : RATE SAME AS SARATHY 2011 A/50 JULY 16 2013 MC1441: MCH2OXQ-C7H12O3 -> OH + MCH2OXOJ-C7H11O2 { a = 2E+14 n = 0.0 E = 163.02 } # --- MCH3O1Q-C7H12O3 reactions --- # #THIS IS A LUMPED SPECIES, REST INDIVIDUAL #MC1442: MCH3O1Q-C7H12O3 -> OH + MCH2O4OJ-C7H11O2 { a = 9.512e-06 n = 5.794 E = 132.095 } #TRIAL : RATE SAME AS SARATHY 2011 A/50 JULY 16 2013 MC1442: MCH3O1Q-C7H12O3 -> OH + MCH2O4OJ-C7H11O2 { a = 2E+14 n = 0.0 E = 163.02 } # --- MCH2Q1QJ-C7H13O4 reactions --- # MC1444: MCH2Q1QJ-C7H13O4 -> MCH2O1Q-C7H12O3 + OH { a = 6.200e+10 n = 0.000 E = 102.508 } # --- MCH2Q6QJ-C7H13O4 reactions --- # MC1445: MCH2Q6QJ-C7H13O4 -> MCH3O1Q-C7H12O3 + OH { a = 4.600e+10 n = 0.000 E = 88.282 } # --- MCH2QXQJ-C7H13O4 reactions --- # MC1446: MCH2QXQJ-C7H13O4 -> MCH2OXQ-C7H12O3 + OH { a = 3.800e+10 n = 0.000 E = 74.684 } # --- MCHXQ2QJ-C7H13O4 reactions --- # MC1447: MCHXQ2QJ-C7H13O4 -> CHXCHO2Q-C7H12O3 + OH { a = 7.500e+10 n = 0.000 E = 89.538 } #################################################################################################### # The second part of the mechanism, below, are taken from "Calonaci, M.; Grana, R.; Barker Hemings, E.; Bozzano, G.; Dente, M.; Ranzi, E. Comprehensive kinetic modeling study of bio-oil formation from fast pyrolysis of biomass. Energy & Fuels 2010, 24, 5727–5734" with some modifications for Levoglucosan, Hydroxy-methylfurfural, and hydroxy-acetaldehyde decomposition rates from "Shin, E.-J.; Nimlos, M. R.; Evans, R. J. Kinetic analysis of the gas-phase pyrolysis of carbohydrates. Fuel 2001, 80, 1697–1709". #################################################################################################### ################################################## ################# LVG REACTIONS ################## ################################################## # --- LVG decomposition reaction --- # # Ranzi #: LVG-C6H10O5 -> HAA-C2H4O2 + C2H3CHO + OH + HCO { a = 2.500E+16 n = 0.000 E = 355.640 } #: LVG-C6H10O5 -> OH + OH + C4H6O2 + CH2CO { a = 2.500E+16 n = 0.000 E = 368.192 } #: LVG-C6H10O5 -> C6H8O4 + H2O { a = 2.500E+12 n = 0.000 E = 251.040 } #: LVG-C6H10O5 -> HMFU-C6H6O3 + H2O + H2O { a = 2.500E+12 n = 0.000 E = 251.040 } # From Shin et al, Fuel 2001, keeping branching ratios ~as Ranzi BB1: LVG-C6H10O5 -> HAA-C2H4O2 + C2H3CHO + OH + HCO { a = 4.526E+10 n = 0.000 E = 229.72 } BB2: LVG-C6H10O5 -> OH + OH + C4H6O2 + CH2CO { a = 2.263E+10 n = 0.000 E = 229.72 } BB3: LVG-C6H10O5 -> C6H8O4 + H2O { a = 4.526E+12 n = 0.000 E = 229.72 } BB4: LVG-C6H10O5 -> HMFU-C6H6O3 + H2O + H2O { a = 4.526E+12 n = 0.000 E = 229.72 } # --- LVG bi-molecular reaction to RH + CH2O + CH2CHO + C3H4O3 --- # BB5: O2 + LVG-C6H10O5 -> HO2 + CH2O + CH2CHO + C3H4O3 { a = 6.815E+06 n = 2.000 E = 170.383 } BB6: H + LVG-C6H10O5 -> H2 + CH2O + CH2CHO + C3H4O3 { a = 9.627E+06 n = 2.000 E = 16.529 } BB7: OH + LVG-C6H10O5 -> H2O + CH2O + CH2CHO + C3H4O3 { a = 1.598E+06 n = 2.000 E = -9.455 } BB8: O + LVG-C6H10O5 -> OH + CH2O + CH2CHO + C3H4O3 { a = 5.413E+06 n = 2.000 E = 10.793 } BB9: HO2 + LVG-C6H10O5 -> H2O2 + CH2O + CH2CHO + C3H4O3 { a = 2.155E+05 n = 2.000 E = 49.738 } BB10: HCO + LVG-C6H10O5 -> CH2O + CH2O + CH2CHO + C3H4O3 { a = 5.052E+05 n = 2.000 E = 51.716 } BB11: CH3 + LVG-C6H10O5 -> CH4 + CH2O + CH2CHO + C3H4O3 { a = 1.561E+05 n = 2.000 E = 20.381 } BB12: C2H5 + LVG-C6H10O5 -> C2H6 + CH2O + CH2CHO + C3H4O3 { a = 9.193E+04 n = 2.000 E = 32.041 } BB13: A-C3H5 + LVG-C6H10O5 -> C3H6 + CH2O + CH2CHO + C3H4O3 { a = 9.627E+04 n = 2.000 E = 63.820 } BB14: N-C3H7 + LVG-C6H10O5 -> C3H8 + CH2O + CH2CHO + C3H4O3 { a = 5.413E+04 n = 2.000 E = 27.750 } BB15: I-C3H7 + LVG-C6H10O5 -> C3H8 + CH2O + CH2CHO + C3H4O3 { a = 5.413E+04 n = 2.000 E = 35.956 } BB16: C2H3 + LVG-C6H10O5 -> C2H4 + CH2O + CH2CHO + C3H4O3 { a = 2.713E+05 n = 2.000 E = 20.381 } BB17: C3H3 + LVG-C6H10O5 -> A-C3H4 + CH2O + CH2CHO + C3H4O3 { a = 1.080E+05 n = 2.000 E = 61.633 } BB18: C4H7 + LVG-C6H10O5 -> P-C4H8 + CH2O + CH2CHO + C3H4O3 { a = 1.360E+05 n = 2.000 E = 63.820 } BB19: I-C4H7 + LVG-C6H10O5 -> I-C4H8 + CH2O + CH2CHO + C3H4O3 { a = 1.360E+05 n = 2.000 E = 63.820 } BB20: N-C4H5 + LVG-C6H10O5 -> C4H6 + CH2O + CH2CHO + C3H4O3 { a = 1.080E+05 n = 2.000 E = 19.224 } BB21: N-C4H3 + LVG-C6H10O5 -> C4H4 + CH2O + CH2CHO + C3H4O3 { a = 1.635E+05 n = 2.000 E = 22.315 } BB22: T-C3H5 + LVG-C6H10O5 -> C3H6 + CH2O + CH2CHO + C3H4O3 { a = 1.080E+05 n = 2.000 E = 19.224 } BB23: S-C3H5 + LVG-C6H10O5 -> C3H6 + CH2O + CH2CHO + C3H4O3 { a = 1.080E+05 n = 2.000 E = 19.224 } BB24: CH2OH + LVG-C6H10O5 -> CH3OH + CH2O + CH2CHO + C3H4O3 { a = 1.131E+05 n = 2.000 E = 43.817 } BB25: HCCO + LVG-C6H10O5 -> CH2CO + CH2O + CH2CHO + C3H4O3 { a = 1.712E+05 n = 2.000 E = 22.315 } BB26: CH3CO + LVG-C6H10O5 -> CH3CHO + CH2O + CH2CHO + C3H4O3 { a = 5.413E+05 n = 2.000 E = 58.852 } BB27: CH3O + LVG-C6H10O5 -> CH3OH + CH2O + CH2CHO + C3H4O3 { a = 1.712E+05 n = 2.000 E = 6.626 } BB28: CH2CHO + LVG-C6H10O5 -> CH3CHO + CH2O + CH2CHO + C3H4O3 { a = 9.193E+04 n = 2.000 E = 47.762 } BB29: A1--C6H5 + LVG-C6H10O5 -> A1-C6H6 + CH2O + CH2CHO + C3H4O3 { a = 5.413E+04 n = 2.000 E = -0.465 } BB30: C2H5O2 + LVG-C6H10O5 -> C2H5O2H + CH2O + CH2CHO + C3H4O3 { a = 3.044E+05 n = 2.000 E = 51.716 } BB31: CH3COCH2 + LVG-C6H10O5 -> CH3COCH3 + CH2O + CH2CHO + C3H4O3 { a = 9.193E+04 n = 2.000 E = 32.041 } # --- LVG bi-molecular reaction to RH + C6H8O4 + OH --- # BB32: O2 + LVG-C6H10O5 -> HO2 + C6H8O4 + OH { a = 8.519E+05 n = 2.000 E = 170.383 } BB33: H + LVG-C6H10O5 -> H2 + C6H8O4 + OH { a = 1.203E+06 n = 2.000 E = 16.529 } BB34: OH + LVG-C6H10O5 -> H2O + C6H8O4 + OH { a = 1.997E+05 n = 2.000 E = -9.455 } BB35: O + LVG-C6H10O5 -> OH + C6H8O4 + OH { a = 6.767E+05 n = 2.000 E = 10.793 } BB36: HO2 + LVG-C6H10O5 -> H2O2 + C6H8O4 + OH { a = 2.694E+04 n = 2.000 E = 49.738 } BB37: HCO + LVG-C6H10O5 -> CH2O + C6H8O4 + OH { a = 6.315E+04 n = 2.000 E = 51.716 } BB38: CH3 + LVG-C6H10O5 -> CH4 + C6H8O4 + OH { a = 1.952E+04 n = 2.000 E = 20.381 } BB39: C2H5 + LVG-C6H10O5 -> C2H6 + C6H8O4 + OH { a = 1.149E+04 n = 2.000 E = 32.041 } BB40: A-C3H5 + LVG-C6H10O5 -> C3H6 + C6H8O4 + OH { a = 1.203E+04 n = 2.000 E = 63.820 } BB41: N-C3H7 + LVG-C6H10O5 -> C3H8 + C6H8O4 + OH { a = 6.767E+03 n = 2.000 E = 27.750 } BB42: I-C3H7 + LVG-C6H10O5 -> C3H8 + C6H8O4 + OH { a = 6.767E+03 n = 2.000 E = 35.956 } BB43: C2H3 + LVG-C6H10O5 -> C2H4 + C6H8O4 + OH { a = 3.391E+04 n = 2.000 E = 20.381 } BB44: C3H3 + LVG-C6H10O5 -> A-C3H4 + C6H8O4 + OH { a = 1.350E+04 n = 2.000 E = 61.633 } BB45: C4H7 + LVG-C6H10O5 -> P-C4H8 + C6H8O4 + OH { a = 1.700E+04 n = 2.000 E = 63.820 } BB46: I-C4H7 + LVG-C6H10O5 -> I-C4H8 + C6H8O4 + OH { a = 1.700E+04 n = 2.000 E = 63.820 } BB47: N-C4H5 + LVG-C6H10O5 -> C4H6 + C6H8O4 + OH { a = 1.350E+04 n = 2.000 E = 19.224 } BB48: N-C4H3 + LVG-C6H10O5 -> C4H4 + C6H8O4 + OH { a = 2.044E+04 n = 2.000 E = 22.315 } BB49: T-C3H5 + LVG-C6H10O5 -> C3H6 + C6H8O4 + OH { a = 1.350E+04 n = 2.000 E = 19.224 } BB50: S-C3H5 + LVG-C6H10O5 -> C3H6 + C6H8O4 + OH { a = 1.350E+04 n = 2.000 E = 19.224 } BB51: CH2OH + LVG-C6H10O5 -> CH3OH + C6H8O4 + OH { a = 1.414E+04 n = 2.000 E = 43.817 } BB52: HCCO + LVG-C6H10O5 -> CH2CO + C6H8O4 + OH { a = 2.140E+04 n = 2.000 E = 22.315 } BB53: CH3CO + LVG-C6H10O5 -> CH3CHO + C6H8O4 + OH { a = 6.767E+04 n = 2.000 E = 58.852 } BB54: CH3O + LVG-C6H10O5 -> CH3OH + C6H8O4 + OH { a = 2.140E+04 n = 2.000 E = 6.626 } BB55: CH2CHO + LVG-C6H10O5 -> CH3CHO + C6H8O4 + OH { a = 1.149E+04 n = 2.000 E = 47.762 } BB56: A1--C6H5 + LVG-C6H10O5 -> A1-C6H6 + C6H8O4 + OH { a = 6.767E+03 n = 2.000 E = -0.465 } BB57: C2H5O2 + LVG-C6H10O5 -> C2H5O2H + C6H8O4 + OH { a = 3.805E+04 n = 2.000 E = 51.716 } BB58: CH3COCH2 + LVG-C6H10O5 -> CH3COCH3 + C6H8O4 + OH { a = 1.149E+04 n = 2.000 E = 32.041 } # --- LVG bi-molecular reaction to RH + CO + OH + CH2O + C4H6O2 --- # BB59: O2 + LVG-C6H10O5 -> HO2 + CO + OH + CH2O + C4H6O2 { a = 8.519E+05 n = 2.000 E = 170.383 } BB60: H + LVG-C6H10O5 -> H2 + CO + OH + CH2O + C4H6O2 { a = 1.203E+06 n = 2.000 E = 16.529 } BB61: OH + LVG-C6H10O5 -> H2O + CO + OH + CH2O + C4H6O2 { a = 1.997E+05 n = 2.000 E = -9.455 } BB62: O + LVG-C6H10O5 -> OH + CO + OH + CH2O + C4H6O2 { a = 6.767E+05 n = 2.000 E = 10.793 } BB63: HO2 + LVG-C6H10O5 -> H2O2 + CO + OH + CH2O + C4H6O2 { a = 2.694E+04 n = 2.000 E = 49.738 } BB64: HCO + LVG-C6H10O5 -> CH2O + CO + OH + CH2O + C4H6O2 { a = 6.315E+04 n = 2.000 E = 51.716 } BB65: CH3 + LVG-C6H10O5 -> CH4 + CO + OH + CH2O + C4H6O2 { a = 1.952E+04 n = 2.000 E = 20.381 } BB66: C2H5 + LVG-C6H10O5 -> C2H6 + CO + OH + CH2O + C4H6O2 { a = 1.149E+04 n = 2.000 E = 32.041 } BB67: A-C3H5 + LVG-C6H10O5 -> C3H6 + CO + OH + CH2O + C4H6O2 { a = 1.203E+04 n = 2.000 E = 63.820 } BB68: N-C3H7 + LVG-C6H10O5 -> C3H8 + CO + OH + CH2O + C4H6O2 { a = 6.767E+03 n = 2.000 E = 27.750 } BB69: I-C3H7 + LVG-C6H10O5 -> C3H8 + CO + OH + CH2O + C4H6O2 { a = 6.767E+03 n = 2.000 E = 35.956 } BB70: C2H3 + LVG-C6H10O5 -> C2H4 + CO + OH + CH2O + C4H6O2 { a = 3.391E+04 n = 2.000 E = 20.381 } BB71: C3H3 + LVG-C6H10O5 -> A-C3H4 + CO + OH + CH2O + C4H6O2 { a = 1.350E+04 n = 2.000 E = 61.633 } BB72: C4H7 + LVG-C6H10O5 -> P-C4H8 + CO + OH + CH2O + C4H6O2 { a = 1.700E+04 n = 2.000 E = 63.820 } BB73: I-C4H7 + LVG-C6H10O5 -> I-C4H8 + CO + OH + CH2O + C4H6O2 { a = 1.700E+04 n = 2.000 E = 63.820 } BB74: N-C4H5 + LVG-C6H10O5 -> C4H6 + CO + OH + CH2O + C4H6O2 { a = 1.350E+04 n = 2.000 E = 19.224 } BB75: N-C4H3 + LVG-C6H10O5 -> C4H4 + CO + OH + CH2O + C4H6O2 { a = 2.044E+04 n = 2.000 E = 22.315 } BB76: T-C3H5 + LVG-C6H10O5 -> C3H6 + CO + OH + CH2O + C4H6O2 { a = 1.350E+04 n = 2.000 E = 19.224 } BB77: S-C3H5 + LVG-C6H10O5 -> C3H6 + CO + OH + CH2O + C4H6O2 { a = 1.350E+04 n = 2.000 E = 19.224 } BB78: CH2OH + LVG-C6H10O5 -> CH3OH + CO + OH + CH2O + C4H6O2 { a = 1.414E+04 n = 2.000 E = 43.817 } BB79: HCCO + LVG-C6H10O5 -> CH2CO + CO + OH + CH2O + C4H6O2 { a = 2.140E+04 n = 2.000 E = 22.315 } BB80: CH3CO + LVG-C6H10O5 -> CH3CHO + CO + OH + CH2O + C4H6O2 { a = 6.767E+04 n = 2.000 E = 58.852 } BB81: CH3O + LVG-C6H10O5 -> CH3OH + CO + OH + CH2O + C4H6O2 { a = 2.140E+04 n = 2.000 E = 6.626 } BB82: CH2CHO + LVG-C6H10O5 -> CH3CHO + CO + OH + CH2O + C4H6O2 { a = 1.149E+04 n = 2.000 E = 47.762 } BB83: A1--C6H5 + LVG-C6H10O5 -> A1-C6H6 + CO + OH + CH2O + C4H6O2 { a = 6.767E+03 n = 2.000 E = -0.465 } BB84: C2H5O2 + LVG-C6H10O5 -> C2H5O2H + CO + OH + CH2O + C4H6O2 { a = 3.805E+04 n = 2.000 E = 51.716 } BB85: CH3COCH2 + LVG-C6H10O5 -> CH3COCH3 + CO + OH + CH2O + C4H6O2 { a = 1.149E+04 n = 2.000 E = 32.041 } ##################################################### ################# C4H6O2 REACTIONS ################## ##################################################### # --- C4H6O2 decomposition reaction --- # BB86: C4H6O2 -> 2 CH3CO { a = 1.000E+16 n = 0.000 E = 301.248 } # --- C4H6O2 bimolecular reaction to RH + CH3CO + CH2CO --- # BB87: O2 + C4H6O2 -> HO2 + CH3CO + CH2CO { a = 1.022E+07 n = 2.000 E = 188.387 } BB88: H + C4H6O2 -> H2 + CH3CO + CH2CO { a = 1.444E+07 n = 2.000 E = 27.303 } BB89: OH + C4H6O2 -> H2O + CH3CO + CH2CO { a = 2.396E+06 n = 2.000 E = -1.985 } BB90: O + C4H6O2 -> OH + CH3CO + CH2CO { a = 8.120E+06 n = 2.000 E = 21.027 } BB91: HO2 + C4H6O2 -> H2O2 + CH3CO + CH2CO { a = 3.233E+05 n = 2.000 E = 62.867 } BB92: HCO + C4H6O2 -> CH2O + CH3CO + CH2CO { a = 7.578E+05 n = 2.000 E = 64.959 } BB93: CH3 + C4H6O2 -> CH4 + CH3CO + CH2CO { a = 2.342E+05 n = 2.000 E = 31.487 } BB94: C2H5 + C4H6O2 -> C2H6 + CH3CO + CH2CO { a = 1.379E+05 n = 2.000 E = 44.039 } BB95: A-C3H5 + C4H6O2 -> C3H6 + CH3CO + CH2CO { a = 1.444E+05 n = 2.000 E = 77.720 } BB96: N-C3H7 + C4H6O2 -> C3H8 + CH3CO + CH2CO { a = 8.120E+04 n = 2.000 E = 39.437 } BB97: I-C3H7 + C4H6O2 -> C3H8 + CH3CO + CH2CO { a = 8.120E+04 n = 2.000 E = 48.223 } BB98: C2H3 + C4H6O2 -> C2H4 + CH3CO + CH2CO { a = 4.070E+05 n = 2.000 E = 31.487 } BB99: C3H3 + C4H6O2 -> A-C3H4 + CH3CO + CH2CO { a = 1.620E+05 n = 2.000 E = 75.419 } BB100: C4H7 + C4H6O2 -> P-C4H8 + CH3CO + CH2CO { a = 2.040E+05 n = 2.000 E = 77.720 } BB101: I-C4H7 + C4H6O2 -> I-C4H8 + CH3CO + CH2CO { a = 2.040E+05 n = 2.000 E = 77.720 } BB102: N-C4H5 + C4H6O2 -> C4H6 + CH3CO + CH2CO { a = 1.620E+05 n = 2.000 E = 30.232 } BB103: N-C4H3 + C4H6O2 -> C4H4 + CH3CO + CH2CO { a = 2.452E+05 n = 2.000 E = 33.579 } BB104: T-C3H5 + C4H6O2 -> C3H6 + CH3CO + CH2CO { a = 1.620E+05 n = 2.000 E = 30.232 } BB105: S-C3H5 + C4H6O2 -> C3H6 + CH3CO + CH2CO { a = 1.620E+05 n = 2.000 E = 30.232 } BB106: CH2OH + C4H6O2 -> CH3OH + CH3CO + CH2CO { a = 1.697E+05 n = 2.000 E = 56.591 } BB107: HCCO + C4H6O2 -> CH2CO + CH3CO + CH2CO { a = 2.568E+05 n = 2.000 E = 33.579 } BB108: CH3CO + C4H6O2 -> CH3CHO + CH3CO + CH2CO { a = 8.120E+05 n = 2.000 E = 72.490 } BB109: CH3O + C4H6O2 -> CH3OH + CH3CO + CH2CO { a = 2.568E+05 n = 2.000 E = 16.425 } BB110: CH2CHO + C4H6O2 -> CH3CHO + CH3CO + CH2CO { a = 1.379E+05 n = 2.000 E = 60.775 } BB111: A1--C6H5 + C4H6O2 -> A1-C6H6 + CH3CO + CH2CO { a = 8.120E+04 n = 2.000 E = 8.475 } BB112: C2H5O2 + C4H6O2 -> C2H5O2H + CH3CO + CH2CO { a = 4.566E+05 n = 2.000 E = 64.959 } BB113: CH3COCH2 + C4H6O2 -> CH3COCH3 + CH3CO + CH2CO { a = 1.379E+05 n = 2.000 E = 44.039 } ##################################################### ################# C6H8O4 REACTIONS ################## ##################################################### # --- C6H8O4 decomposition reaction --- # BB114: C6H8O4 -> HMFU-C6H6O3 + H2O { a = 2.500E+12 n = 0.000 E = 246.856 } # --- C6H8O4 bimolecular reaction to RH + HMFU-C6H6O3 + OH --- # BB115: O2 + C6H8O4 -> HO2 + HMFU-C6H6O3 + OH { a = 1.704E+06 n = 2.000 E = 170.383 } BB116: H + C6H8O4 -> H2 + HMFU-C6H6O3 + OH { a = 2.407E+06 n = 2.000 E = 16.529 } BB117: OH + C6H8O4 -> H2O + HMFU-C6H6O3 + OH { a = 3.994E+05 n = 2.000 E = -9.455 } BB118: O + C6H8O4 -> OH + HMFU-C6H6O3 + OH { a = 1.353E+06 n = 2.000 E = 10.793 } BB119: HO2 + C6H8O4 -> H2O2 + HMFU-C6H6O3 + OH { a = 5.388E+04 n = 2.000 E = 49.738 } BB120: HCO + C6H8O4 -> CH2O + HMFU-C6H6O3 + OH { a = 1.263E+05 n = 2.000 E = 51.716 } BB121: CH3 + C6H8O4 -> CH4 + HMFU-C6H6O3 + OH { a = 3.903E+04 n = 2.000 E = 20.381 } BB122: C2H5 + C6H8O4 -> C2H6 + HMFU-C6H6O3 + OH { a = 2.298E+04 n = 2.000 E = 32.041 } BB123: A-C3H5 + C6H8O4 -> C3H6 + HMFU-C6H6O3 + OH { a = 2.407E+04 n = 2.000 E = 63.820 } BB124: N-C3H7 + C6H8O4 -> C3H8 + HMFU-C6H6O3 + OH { a = 1.353E+04 n = 2.000 E = 27.750 } BB125: I-C3H7 + C6H8O4 -> C3H8 + HMFU-C6H6O3 + OH { a = 1.353E+04 n = 2.000 E = 35.956 } BB126: C2H3 + C6H8O4 -> C2H4 + HMFU-C6H6O3 + OH { a = 6.783E+04 n = 2.000 E = 20.381 } BB127: C3H3 + C6H8O4 -> A-C3H4 + HMFU-C6H6O3 + OH { a = 2.700E+04 n = 2.000 E = 61.633 } BB128: C4H7 + C6H8O4 -> P-C4H8 + HMFU-C6H6O3 + OH { a = 3.399E+04 n = 2.000 E = 63.820 } BB129: I-C4H7 + C6H8O4 -> I-C4H8 + HMFU-C6H6O3 + OH { a = 3.399E+04 n = 2.000 E = 63.820 } BB130: N-C4H5 + C6H8O4 -> C4H6 + HMFU-C6H6O3 + OH { a = 2.700E+04 n = 2.000 E = 19.224 } BB131: N-C4H3 + C6H8O4 -> C4H4 + HMFU-C6H6O3 + OH { a = 4.087E+04 n = 2.000 E = 22.315 } BB132: T-C3H5 + C6H8O4 -> C3H6 + HMFU-C6H6O3 + OH { a = 2.700E+04 n = 2.000 E = 19.224 } BB133: S-C3H5 + C6H8O4 -> C3H6 + HMFU-C6H6O3 + OH { a = 2.700E+04 n = 2.000 E = 19.224 } BB134: CH2OH + C6H8O4 -> CH3OH + HMFU-C6H6O3 + OH { a = 2.828E+04 n = 2.000 E = 43.817 } BB135: HCCO + C6H8O4 -> CH2CO + HMFU-C6H6O3 + OH { a = 4.280E+04 n = 2.000 E = 22.315 } BB136: CH3CO + C6H8O4 -> CH3CHO + HMFU-C6H6O3 + OH { a = 1.353E+05 n = 2.000 E = 58.852 } BB137: CH3O + C6H8O4 -> CH3OH + HMFU-C6H6O3 + OH { a = 4.280E+04 n = 2.000 E = 6.626 } BB138: CH2CHO + C6H8O4 -> CH3CHO + HMFU-C6H6O3 + OH { a = 2.298E+04 n = 2.000 E = 47.762 } BB139: A1--C6H5 + C6H8O4 -> A1-C6H6 + HMFU-C6H6O3 + OH { a = 1.353E+04 n = 2.000 E = -0.465 } BB140: C2H5O2 + C6H8O4 -> C2H5O2H + HMFU-C6H6O3 + OH { a = 7.610E+04 n = 2.000 E = 51.716 } BB141: CH3COCH2 + C6H8O4 -> CH3COCH3 + HMFU-C6H6O3 + OH { a = 2.298E+04 n = 2.000 E = 32.041 } ##################################################### ################# HMFU-C6H6O3 REACTIONS ################## ##################################################### # --- HMFU-C6H6O3 decomposition reaction --- # # Ranzi #: HMFU-C6H6O3 -> C5H4O2 + H + HCO { a = 2.000E+16 n = 0.000 E = 330.536 } #f: HMFU-C6H6O3 -> CH2O + C5H4O2 { a = 5.000E+12 n = 0.000 E = 246.856 } # Shin et al., Fuel, 2001, single decomposition reaction # Note that CH2O will decompose further into HCO and H BB142f: HMFU-C6H6O3 -> CH2O + C5H4O2 { a = 3.189E+04 n = 0.00 E = 75.82 } # --- HMFU-C6H6O3 bimolecular reaction to RH + C5H4O2 + CO + H --- # BB143: O2 + HMFU-C6H6O3 -> HO2 + C5H4O2 + CO + H { a = 6.815E+06 n = 2.000 E = 159.452 } BB144: H + HMFU-C6H6O3 -> H2 + C5H4O2 + CO + H { a = 9.627E+06 n = 2.000 E = 9.988 } BB145: OH + HMFU-C6H6O3 -> H2O + C5H4O2 + CO + H { a = 1.598E+06 n = 2.000 E = -13.991 } BB146: O + HMFU-C6H6O3 -> OH + C5H4O2 + CO + H { a = 5.413E+06 n = 2.000 E = 4.579 } BB147: HO2 + HMFU-C6H6O3 -> H2O2 + C5H4O2 + CO + H { a = 2.155E+05 n = 2.000 E = 41.767 } BB148: HCO + HMFU-C6H6O3 -> CH2O + C5H4O2 + CO + H { a = 5.052E+05 n = 2.000 E = 43.676 } BB149: CH3 + HMFU-C6H6O3 -> CH4 + C5H4O2 + CO + H { a = 1.561E+05 n = 2.000 E = 13.639 } BB150: C2H5 + HMFU-C6H6O3 -> C2H6 + C5H4O2 + CO + H { a = 9.193E+04 n = 2.000 E = 24.757 } BB151: A-C3H5 + HMFU-C6H6O3 -> C3H6 + C5H4O2 + CO + H { a = 9.627E+04 n = 2.000 E = 55.381 } BB152: N-C3H7 + HMFU-C6H6O3 -> C3H8 + C5H4O2 + CO + H { a = 5.413E+04 n = 2.000 E = 20.655 } BB153: I-C3H7 + HMFU-C6H6O3 -> C3H8 + C5H4O2 + CO + H { a = 5.413E+04 n = 2.000 E = 28.508 } BB154: C2H3 + HMFU-C6H6O3 -> C2H4 + C5H4O2 + CO + H { a = 2.713E+05 n = 2.000 E = 13.639 } BB155: C3H3 + HMFU-C6H6O3 -> A-C3H4 + C5H4O2 + CO + H { a = 1.080E+05 n = 2.000 E = 53.263 } BB156: C4H7 + HMFU-C6H6O3 -> P-C4H8 + C5H4O2 + CO + H { a = 1.360E+05 n = 2.000 E = 55.381 } BB157: I-C4H7 + HMFU-C6H6O3 -> I-C4H8 + C5H4O2 + CO + H { a = 1.360E+05 n = 2.000 E = 55.381 } BB158: N-C4H5 + HMFU-C6H6O3 -> C4H6 + C5H4O2 + CO + H { a = 1.080E+05 n = 2.000 E = 12.540 } BB159: N-C4H3 + HMFU-C6H6O3 -> C4H4 + C5H4O2 + CO + H { a = 1.635E+05 n = 2.000 E = 15.476 } BB160: T-C3H5 + HMFU-C6H6O3 -> C3H6 + C5H4O2 + CO + H { a = 1.080E+05 n = 2.000 E = 12.540 } BB161: S-C3H5 + HMFU-C6H6O3 -> C3H6 + C5H4O2 + CO + H { a = 1.080E+05 n = 2.000 E = 12.540 } BB162: CH2OH + HMFU-C6H6O3 -> CH3OH + C5H4O2 + CO + H { a = 1.131E+05 n = 2.000 E = 36.062 } BB163: HCCO + HMFU-C6H6O3 -> CH2CO + C5H4O2 + CO + H { a = 1.712E+05 n = 2.000 E = 15.476 } BB164: CH3CO + HMFU-C6H6O3 -> CH3CHO + C5H4O2 + CO + H { a = 5.413E+05 n = 2.000 E = 50.571 } BB165: CH3O + HMFU-C6H6O3 -> CH3OH + C5H4O2 + CO + H { a = 1.712E+05 n = 2.000 E = 0.676 } BB166: CH2CHO + HMFU-C6H6O3 -> CH3CHO + C5H4O2 + CO + H { a = 9.193E+04 n = 2.000 E = 39.862 } BB167: A1--C6H5 + HMFU-C6H6O3 -> A1-C6H6 + C5H4O2 + CO + H { a = 5.413E+04 n = 2.000 E = -5.893 } BB168: C2H5O2 + HMFU-C6H6O3 -> C2H5O2H + C5H4O2 + CO + H { a = 3.044E+05 n = 2.000 E = 43.676 } BB169: CH3COCH2 + HMFU-C6H6O3 -> CH3COCH3 + C5H4O2 + CO + H { a = 9.193E+04 n = 2.000 E = 24.757 } ##################################################### ################# C5H4O2 REACTIONS ################## ##################################################### # --- C5H4O2 bimolecular reaction to RH + C4H3O + OH --- # BB170: O2 + C5H4O2 -> HO2 + C4H3O + CO { a = 6.815E+06 n = 2.000 E = 159.452 } BB171: H + C5H4O2 -> H2 + C4H3O + CO { a = 9.627E+06 n = 2.000 E = 9.988 } BB172: OH + C5H4O2 -> H2O + C4H3O + CO { a = 1.598E+06 n = 2.000 E = -13.991 } BB173: O + C5H4O2 -> OH + C4H3O + CO { a = 5.413E+06 n = 2.000 E = 4.579 } BB174: HO2 + C5H4O2 -> H2O2 + C4H3O + CO { a = 2.155E+05 n = 2.000 E = 41.767 } BB175: HCO + C5H4O2 -> CH2O + C4H3O + CO { a = 5.052E+05 n = 2.000 E = 43.676 } BB176: CH3 + C5H4O2 -> CH4 + C4H3O + CO { a = 1.561E+05 n = 2.000 E = 13.639 } BB177: C2H5 + C5H4O2 -> C2H6 + C4H3O + CO { a = 9.193E+04 n = 2.000 E = 24.757 } BB178: A-C3H5 + C5H4O2 -> C3H6 + C4H3O + CO { a = 9.627E+04 n = 2.000 E = 55.381 } BB179: N-C3H7 + C5H4O2 -> C3H8 + C4H3O + CO { a = 5.413E+04 n = 2.000 E = 20.655 } BB180: I-C3H7 + C5H4O2 -> C3H8 + C4H3O + CO { a = 5.413E+04 n = 2.000 E = 28.508 } BB181: C2H3 + C5H4O2 -> C2H4 + C4H3O + CO { a = 2.713E+05 n = 2.000 E = 13.639 } BB182: C3H3 + C5H4O2 -> A-C3H4 + C4H3O + CO { a = 1.080E+05 n = 2.000 E = 53.263 } BB183: C4H7 + C5H4O2 -> P-C4H8 + C4H3O + CO { a = 1.360E+05 n = 2.000 E = 55.381 } BB184: I-C4H7 + C5H4O2 -> I-C4H8 + C4H3O + CO { a = 1.360E+05 n = 2.000 E = 55.381 } BB185: N-C4H5 + C5H4O2 -> C4H6 + C4H3O + CO { a = 1.080E+05 n = 2.000 E = 12.540 } BB186: N-C4H3 + C5H4O2 -> C4H4 + C4H3O + CO { a = 1.635E+05 n = 2.000 E = 15.476 } BB187: T-C3H5 + C5H4O2 -> C3H6 + C4H3O + CO { a = 1.080E+05 n = 2.000 E = 12.540 } BB188: S-C3H5 + C5H4O2 -> C3H6 + C4H3O + CO { a = 1.080E+05 n = 2.000 E = 12.540 } BB189: CH2OH + C5H4O2 -> CH3OH + C4H3O + CO { a = 1.131E+05 n = 2.000 E = 36.062 } BB190: HCCO + C5H4O2 -> CH2CO + C4H3O + CO { a = 1.712E+05 n = 2.000 E = 15.476 } BB191: CH3CO + C5H4O2 -> CH3CHO + C4H3O + CO { a = 5.413E+05 n = 2.000 E = 50.571 } BB192: CH3O + C5H4O2 -> CH3OH + C4H3O + CO { a = 1.712E+05 n = 2.000 E = 0.676 } BB193: CH2CHO + C5H4O2 -> CH3CHO + C4H3O + CO { a = 9.193E+04 n = 2.000 E = 39.862 } BB194: A1--C6H5 + C5H4O2 -> A1-C6H6 + C4H3O + CO { a = 5.413E+04 n = 2.000 E = -5.893 } BB195: C2H5O2 + C5H4O2 -> C2H5O2H + C4H3O + CO { a = 3.044E+05 n = 2.000 E = 43.676 } BB196: CH3COCH2 + C5H4O2 -> CH3COCH3 + C4H3O + CO { a = 9.193E+04 n = 2.000 E = 24.757 } ##################################################### ################# C4H3O REACTIONS ################## ##################################################### # --- C4H3O decomposition --- # BB197: C4H3O -> CO + C3H3 { a = 1.000E+13 n = 0.000 E = 146.440 } BB198: C4H3O -> CH2CO + C2H { a = 1.000E+13 n = 0.000 E = 167.360 } ##################################################### ################# C3H4O3 REACTIONS ################## ##################################################### # --- C3H4O3 decomposition --- # BB199: C3H4O3 -> HCO + C2H2O2 + H { a = 1.000E+16 n = 0.000 E = 322.168 } # --- C3H4O3 bimolecular reactions --- # BB200: O2 + C3H4O3 -> HO2 + CO + C2H2O2 + H { a = 1.363E+07 n = 2.000 E = 159.452 } BB201: H + C3H4O3 -> H2 + CO + C2H2O2 + H { a = 1.925E+07 n = 2.000 E = 9.988 } BB202: OH + C3H4O3 -> H2O + CO + C2H2O2 + H { a = 3.195E+06 n = 2.000 E = -13.991 } BB203: O + C3H4O3 -> OH + CO + C2H2O2 + H { a = 1.083E+07 n = 2.000 E = 4.579 } BB204: HO2 + C3H4O3 -> H2O2 + CO + C2H2O2 + H { a = 4.310E+05 n = 2.000 E = 41.767 } BB205: HCO + C3H4O3 -> CH2O + CO + C2H2O2 + H { a = 1.010E+06 n = 2.000 E = 43.676 } BB206: CH3 + C3H4O3 -> CH4 + CO + C2H2O2 + H { a = 3.122E+05 n = 2.000 E = 13.639 } BB207: C2H5 + C3H4O3 -> C2H6 + CO + C2H2O2 + H { a = 1.839E+05 n = 2.000 E = 24.757 } BB208: A-C3H5 + C3H4O3 -> C3H6 + CO + C2H2O2 + H { a = 1.925E+05 n = 2.000 E = 55.381 } BB209: N-C3H7 + C3H4O3 -> C3H8 + CO + C2H2O2 + H { a = 1.083E+05 n = 2.000 E = 20.655 } BB210: I-C3H7 + C3H4O3 -> C3H8 + CO + C2H2O2 + H { a = 1.083E+05 n = 2.000 E = 28.508 } BB211: C2H3 + C3H4O3 -> C2H4 + CO + C2H2O2 + H { a = 5.426E+05 n = 2.000 E = 13.639 } BB212: C3H3 + C3H4O3 -> A-C3H4 + CO + C2H2O2 + H { a = 2.160E+05 n = 2.000 E = 53.263 } BB213: C4H7 + C3H4O3 -> P-C4H8 + CO + C2H2O2 + H { a = 2.720E+05 n = 2.000 E = 55.381 } BB214: I-C4H7 + C3H4O3 -> I-C4H8 + CO + C2H2O2 + H { a = 2.720E+05 n = 2.000 E = 55.381 } BB215: N-C4H5 + C3H4O3 -> C4H6 + CO + C2H2O2 + H { a = 2.160E+05 n = 2.000 E = 12.540 } BB216: N-C4H3 + C3H4O3 -> C4H4 + CO + C2H2O2 + H { a = 3.270E+05 n = 2.000 E = 15.476 } BB217: T-C3H5 + C3H4O3 -> C3H6 + CO + C2H2O2 + H { a = 2.160E+05 n = 2.000 E = 12.540 } BB218: S-C3H5 + C3H4O3 -> C3H6 + CO + C2H2O2 + H { a = 2.160E+05 n = 2.000 E = 12.540 } BB219: CH2OH + C3H4O3 -> CH3OH + CO + C2H2O2 + H { a = 2.262E+05 n = 2.000 E = 36.062 } BB220: HCCO + C3H4O3 -> CH2CO + CO + C2H2O2 + H { a = 3.424E+05 n = 2.000 E = 15.476 } BB221: CH3CO + C3H4O3 -> CH3CHO + CO + C2H2O2 + H { a = 1.083E+06 n = 2.000 E = 50.571 } BB222: CH3O + C3H4O3 -> CH3OH + CO + C2H2O2 + H { a = 3.424E+05 n = 2.000 E = 0.676 } BB223: CH2CHO + C3H4O3 -> CH3CHO + CO + C2H2O2 + H { a = 1.839E+05 n = 2.000 E = 39.862 } BB224: A1--C6H5 + C3H4O3 -> A1-C6H6 + CO + C2H2O2 + H { a = 1.083E+05 n = 2.000 E = -5.893 } BB225: C2H5O2 + C3H4O3 -> C2H5O2H + CO + C2H2O2 + H { a = 6.088E+05 n = 2.000 E = 43.676 } BB226: CH3COCH2 + C3H4O3 -> CH3COCH3 + CO + C2H2O2 + H { a = 1.839E+05 n = 2.000 E = 24.757 } ##################################################### ################# C2H2O2 REACTIONS ################## ##################################################### # --- C2H2O2 decomposition --- # BB227f: C2H2O2 -> HCO + HCO { a = 3.000E+16 n = 0.000 E = 297.064 } # --- C2H2O2 bimolecular reactions --- # BB228: O2 + C2H2O2 -> HO2 + CO + HCO { a = 1.363E+07 n = 2.000 E = 159.452 } BB229: H + C2H2O2 -> H2 + CO + HCO { a = 1.925E+07 n = 2.000 E = 9.988 } BB230: OH + C2H2O2 -> H2O + CO + HCO { a = 3.195E+06 n = 2.000 E = -13.991 } BB231: O + C2H2O2 -> OH + CO + HCO { a = 1.083E+07 n = 2.000 E = 4.579 } BB232: HO2 + C2H2O2 -> H2O2 + CO + HCO { a = 4.310E+05 n = 2.000 E = 41.767 } BB233: HCO + C2H2O2 -> CH2O + CO + HCO { a = 1.010E+06 n = 2.000 E = 43.676 } BB234: CH3 + C2H2O2 -> CH4 + CO + HCO { a = 3.122E+05 n = 2.000 E = 13.639 } BB235: C2H5 + C2H2O2 -> C2H6 + CO + HCO { a = 1.839E+05 n = 2.000 E = 24.757 } BB236: A-C3H5 + C2H2O2 -> C3H6 + CO + HCO { a = 1.925E+05 n = 2.000 E = 55.381 } BB237: N-C3H7 + C2H2O2 -> C3H8 + CO + HCO { a = 1.083E+05 n = 2.000 E = 20.655 } BB238: I-C3H7 + C2H2O2 -> C3H8 + CO + HCO { a = 1.083E+05 n = 2.000 E = 28.508 } BB239: C2H3 + C2H2O2 -> C2H4 + CO + HCO { a = 5.426E+05 n = 2.000 E = 13.639 } BB240: C3H3 + C2H2O2 -> A-C3H4 + CO + HCO { a = 2.160E+05 n = 2.000 E = 53.263 } BB241: C4H7 + C2H2O2 -> P-C4H8 + CO + HCO { a = 2.720E+05 n = 2.000 E = 55.381 } BB242: I-C4H7 + C2H2O2 -> I-C4H8 + CO + HCO { a = 2.720E+05 n = 2.000 E = 55.381 } BB243: N-C4H5 + C2H2O2 -> C4H6 + CO + HCO { a = 2.160E+05 n = 2.000 E = 12.540 } BB244: N-C4H3 + C2H2O2 -> C4H4 + CO + HCO { a = 3.270E+05 n = 2.000 E = 15.476 } BB245: T-C3H5 + C2H2O2 -> C3H6 + CO + HCO { a = 2.160E+05 n = 2.000 E = 12.540 } BB246: S-C3H5 + C2H2O2 -> C3H6 + CO + HCO { a = 2.160E+05 n = 2.000 E = 12.540 } BB247: CH2OH + C2H2O2 -> CH3OH + CO + HCO { a = 2.262E+05 n = 2.000 E = 36.062 } BB248: HCCO + C2H2O2 -> CH2CO + CO + HCO { a = 3.424E+05 n = 2.000 E = 15.476 } BB249: CH3CO + C2H2O2 -> CH3CHO + CO + HCO { a = 1.083E+06 n = 2.000 E = 50.571 } BB250: CH3O + C2H2O2 -> CH3OH + CO + HCO { a = 3.424E+05 n = 2.000 E = 0.676 } BB251: CH2CHO + C2H2O2 -> CH3CHO + CO + HCO { a = 1.839E+05 n = 2.000 E = 39.862 } BB252: A1--C6H5 + C2H2O2 -> A1-C6H6 + CO + HCO { a = 1.083E+05 n = 2.000 E = -5.893 } BB253: C2H5O2 + C2H2O2 -> C2H5O2H + CO + HCO { a = 6.088E+05 n = 2.000 E = 43.676 } BB254: CH3COCH2 + C2H2O2 -> CH3COCH3 + CO + HCO { a = 1.839E+05 n = 2.000 E = 24.757 } ##################################################### ################### HAA REACTIONS ################### ##################################################### # --- HAA decomposition --- # #f: HAA-C2H4O2 -> CH2OH + HCO { a = 3.000E+16 n = 0.000 E = 343.088 } #f: HAA-C2H4O2 -> CH2O + CH2O { a = 5.000E+12 n = 0.000 E = 251.040 } # Shin et al. #: HAA-C2H4O2 -> CH2OH + HCO { a = 1.120E+12 n = 0.000 E = 217.53 } # Shin et al. + Ranzi, tuned. BB255f: HAA-C2H4O2 -> CH2OH + HCO { a = 2.250E+10 n = 0.000 E = 217.53 } BB256f: HAA-C2H4O2 -> CH2O + CH2O { a = 0.675E+12 n = 0.000 E = 217.53 } # --- C2H2O2 bimolecular reactions to RH + CO + CH2OH --- # BB257: O2 + HAA-C2H4O2 -> HO2 + CO + CH2OH { a = 6.815E+06 n = 2.000 E = 159.452 } BB258: H + HAA-C2H4O2 -> H2 + CO + CH2OH { a = 9.627E+06 n = 2.000 E = 9.988 } BB259: OH + HAA-C2H4O2 -> H2O + CO + CH2OH { a = 1.598E+06 n = 2.000 E = -13.991 } BB260: O + HAA-C2H4O2 -> OH + CO + CH2OH { a = 5.413E+06 n = 2.000 E = 4.579 } BB261: HO2 + HAA-C2H4O2 -> H2O2 + CO + CH2OH { a = 2.155E+05 n = 2.000 E = 41.767 } BB262: HCO + HAA-C2H4O2 -> CH2O + CO + CH2OH { a = 5.052E+05 n = 2.000 E = 43.676 } BB263: CH3 + HAA-C2H4O2 -> CH4 + CO + CH2OH { a = 1.561E+05 n = 2.000 E = 13.639 } BB264: C2H5 + HAA-C2H4O2 -> C2H6 + CO + CH2OH { a = 9.193E+04 n = 2.000 E = 24.757 } BB265: A-C3H5 + HAA-C2H4O2 -> C3H6 + CO + CH2OH { a = 9.627E+04 n = 2.000 E = 55.381 } BB266: N-C3H7 + HAA-C2H4O2 -> C3H8 + CO + CH2OH { a = 5.413E+04 n = 2.000 E = 20.655 } BB267: I-C3H7 + HAA-C2H4O2 -> C3H8 + CO + CH2OH { a = 5.413E+04 n = 2.000 E = 28.508 } BB268: C2H3 + HAA-C2H4O2 -> C2H4 + CO + CH2OH { a = 2.713E+05 n = 2.000 E = 13.639 } BB269: C3H3 + HAA-C2H4O2 -> A-C3H4 + CO + CH2OH { a = 1.080E+05 n = 2.000 E = 53.263 } BB270: C4H7 + HAA-C2H4O2 -> P-C4H8 + CO + CH2OH { a = 1.360E+05 n = 2.000 E = 55.381 } BB271: I-C4H7 + HAA-C2H4O2 -> I-C4H8 + CO + CH2OH { a = 1.360E+05 n = 2.000 E = 55.381 } BB272: N-C4H5 + HAA-C2H4O2 -> C4H6 + CO + CH2OH { a = 1.080E+05 n = 2.000 E = 12.540 } BB273: N-C4H3 + HAA-C2H4O2 -> C4H4 + CO + CH2OH { a = 1.635E+05 n = 2.000 E = 15.476 } BB274: T-C3H5 + HAA-C2H4O2 -> C3H6 + CO + CH2OH { a = 1.080E+05 n = 2.000 E = 12.540 } BB275: S-C3H5 + HAA-C2H4O2 -> C3H6 + CO + CH2OH { a = 1.080E+05 n = 2.000 E = 12.540 } BB276: CH2OH + HAA-C2H4O2 -> CH3OH + CO + CH2OH { a = 1.131E+05 n = 2.000 E = 36.062 } BB277: HCCO + HAA-C2H4O2 -> CH2CO + CO + CH2OH { a = 1.712E+05 n = 2.000 E = 15.476 } BB278: CH3CO + HAA-C2H4O2 -> CH3CHO + CO + CH2OH { a = 5.413E+05 n = 2.000 E = 50.571 } BB279: CH3O + HAA-C2H4O2 -> CH3OH + CO + CH2OH { a = 1.712E+05 n = 2.000 E = 0.676 } BB280: CH2CHO + HAA-C2H4O2 -> CH3CHO + CO + CH2OH { a = 9.193E+04 n = 2.000 E = 39.862 } BB281: A1--C6H5 + HAA-C2H4O2 -> A1-C6H6 + CO + CH2OH { a = 5.413E+04 n = 2.000 E = -5.893 } BB282: C2H5O2 + HAA-C2H4O2 -> C2H5O2H + CO + CH2OH { a = 3.044E+05 n = 2.000 E = 43.676 } BB283: CH3COCH2 + HAA-C2H4O2 -> CH3COCH3 + CO + CH2OH { a = 9.193E+04 n = 2.000 E = 24.757 } # --- C2H2O2 bimolecular reactions to RH + C2H2O2 + H --- # BB284: O2 + HAA-C2H4O2 -> HO2 + C2H2O2 + H { a = 1.704E+06 n = 2.000 E = 170.383 } BB285: H + HAA-C2H4O2 -> H2 + C2H2O2 + H { a = 2.407E+06 n = 2.000 E = 16.529 } BB286: OH + HAA-C2H4O2 -> H2O + C2H2O2 + H { a = 3.994E+05 n = 2.000 E = -9.455 } BB287: O + HAA-C2H4O2 -> OH + C2H2O2 + H { a = 1.353E+06 n = 2.000 E = 10.793 } BB288: HO2 + HAA-C2H4O2 -> H2O2 + C2H2O2 + H { a = 5.388E+04 n = 2.000 E = 49.738 } BB289: HCO + HAA-C2H4O2 -> CH2O + C2H2O2 + H { a = 1.263E+05 n = 2.000 E = 51.716 } BB290: CH3 + HAA-C2H4O2 -> CH4 + C2H2O2 + H { a = 3.903E+04 n = 2.000 E = 20.381 } BB291: C2H5 + HAA-C2H4O2 -> C2H6 + C2H2O2 + H { a = 2.298E+04 n = 2.000 E = 32.041 } BB292: A-C3H5 + HAA-C2H4O2 -> C3H6 + C2H2O2 + H { a = 2.407E+04 n = 2.000 E = 63.820 } BB293: N-C3H7 + HAA-C2H4O2 -> C3H8 + C2H2O2 + H { a = 1.353E+04 n = 2.000 E = 27.750 } BB294: I-C3H7 + HAA-C2H4O2 -> C3H8 + C2H2O2 + H { a = 1.353E+04 n = 2.000 E = 35.956 } BB295: C2H3 + HAA-C2H4O2 -> C2H4 + C2H2O2 + H { a = 6.783E+04 n = 2.000 E = 20.381 } BB296: C3H3 + HAA-C2H4O2 -> A-C3H4 + C2H2O2 + H { a = 2.700E+04 n = 2.000 E = 61.633 } BB297: C4H7 + HAA-C2H4O2 -> P-C4H8 + C2H2O2 + H { a = 3.399E+04 n = 2.000 E = 63.820 } BB298: I-C4H7 + HAA-C2H4O2 -> I-C4H8 + C2H2O2 + H { a = 3.399E+04 n = 2.000 E = 63.820 } BB299: N-C4H5 + HAA-C2H4O2 -> C4H6 + C2H2O2 + H { a = 2.700E+04 n = 2.000 E = 19.224 } BB300: N-C4H3 + HAA-C2H4O2 -> C4H4 + C2H2O2 + H { a = 4.087E+04 n = 2.000 E = 22.315 } BB301: T-C3H5 + HAA-C2H4O2 -> C3H6 + C2H2O2 + H { a = 2.700E+04 n = 2.000 E = 19.224 } BB302: S-C3H5 + HAA-C2H4O2 -> C3H6 + C2H2O2 + H { a = 2.700E+04 n = 2.000 E = 19.224 } BB303: CH2OH + HAA-C2H4O2 -> CH3OH + C2H2O2 + H { a = 2.828E+04 n = 2.000 E = 43.817 } BB304: HCCO + HAA-C2H4O2 -> CH2CO + C2H2O2 + H { a = 4.280E+04 n = 2.000 E = 22.315 } BB305: CH3CO + HAA-C2H4O2 -> CH3CHO + C2H2O2 + H { a = 1.353E+05 n = 2.000 E = 58.852 } BB306: CH3O + HAA-C2H4O2 -> CH3OH + C2H2O2 + H { a = 4.280E+04 n = 2.000 E = 6.626 } BB307: CH2CHO + HAA-C2H4O2 -> CH3CHO + C2H2O2 + H { a = 2.298E+04 n = 2.000 E = 47.762 } BB308: A1--C6H5 + HAA-C2H4O2 -> A1-C6H6 + C2H2O2 + H { a = 1.353E+04 n = 2.000 E = -0.465 } BB309: C2H5O2 + HAA-C2H4O2 -> C2H5O2H + C2H2O2 + H { a = 7.610E+04 n = 2.000 E = 51.716 } BB310: CH3COCH2 + HAA-C2H4O2 -> CH3COCH3 + C2H2O2 + H { a = 2.298E+04 n = 2.000 E = 32.041 } ############################################################### ################### XYLOSE-C5H8O4 REACTIONS ################### ############################################################### # --- XYLOSE decomposition --- # BB311: XYLOSE-C5H8O4 -> HAA-C2H4O2 + HCO + CH2CHO { a = 1.700E+16 n = 0.000 E = 343.088 } # --- XYLOSE bimolecular reactions to RH + OH + H2O + C5H4O2 --- # BB312: O2 + XYLOSE-C5H8O4 -> HO2 + OH + H2O + C5H4O2 { a = 3.408E+06 n = 2.000 E = 170.383 } BB313: H + XYLOSE-C5H8O4 -> H2 + OH + H2O + C5H4O2 { a = 4.813E+06 n = 2.000 E = 16.529 } BB314: OH + XYLOSE-C5H8O4 -> H2O + OH + H2O + C5H4O2 { a = 7.988E+05 n = 2.000 E = -9.455 } BB315: O + XYLOSE-C5H8O4 -> OH + OH + H2O + C5H4O2 { a = 2.707E+06 n = 2.000 E = 10.793 } BB316: HO2 + XYLOSE-C5H8O4 -> H2O2 + OH + H2O + C5H4O2 { a = 1.078E+05 n = 2.000 E = 49.738 } BB317: HCO + XYLOSE-C5H8O4 -> CH2O + OH + H2O + C5H4O2 { a = 2.526E+05 n = 2.000 E = 51.716 } BB318: CH3 + XYLOSE-C5H8O4 -> CH4 + OH + H2O + C5H4O2 { a = 7.806E+04 n = 2.000 E = 20.381 } BB319: C2H5 + XYLOSE-C5H8O4 -> C2H6 + OH + H2O + C5H4O2 { a = 4.597E+04 n = 2.000 E = 32.041 } BB320: A-C3H5 + XYLOSE-C5H8O4 -> C3H6 + OH + H2O + C5H4O2 { a = 4.813E+04 n = 2.000 E = 63.820 } BB321: N-C3H7 + XYLOSE-C5H8O4 -> C3H8 + OH + H2O + C5H4O2 { a = 2.707E+04 n = 2.000 E = 27.750 } BB322: I-C3H7 + XYLOSE-C5H8O4 -> C3H8 + OH + H2O + C5H4O2 { a = 2.707E+04 n = 2.000 E = 35.956 } BB323: C2H3 + XYLOSE-C5H8O4 -> C2H4 + OH + H2O + C5H4O2 { a = 1.357E+05 n = 2.000 E = 20.381 } BB324: C3H3 + XYLOSE-C5H8O4 -> A-C3H4 + OH + H2O + C5H4O2 { a = 5.401E+04 n = 2.000 E = 61.633 } BB325: C4H7 + XYLOSE-C5H8O4 -> P-C4H8 + OH + H2O + C5H4O2 { a = 6.799E+04 n = 2.000 E = 63.820 } BB326: I-C4H7 + XYLOSE-C5H8O4 -> I-C4H8 + OH + H2O + C5H4O2 { a = 6.799E+04 n = 2.000 E = 63.820 } BB327: N-C4H5 + XYLOSE-C5H8O4 -> C4H6 + OH + H2O + C5H4O2 { a = 5.401E+04 n = 2.000 E = 19.224 } BB328: N-C4H3 + XYLOSE-C5H8O4 -> C4H4 + OH + H2O + C5H4O2 { a = 8.174E+04 n = 2.000 E = 22.315 } BB329: T-C3H5 + XYLOSE-C5H8O4 -> C3H6 + OH + H2O + C5H4O2 { a = 5.401E+04 n = 2.000 E = 19.224 } BB330: S-C3H5 + XYLOSE-C5H8O4 -> C3H6 + OH + H2O + C5H4O2 { a = 5.401E+04 n = 2.000 E = 19.224 } BB331: CH2OH + XYLOSE-C5H8O4 -> CH3OH + OH + H2O + C5H4O2 { a = 5.655E+04 n = 2.000 E = 43.817 } BB332: HCCO + XYLOSE-C5H8O4 -> CH2CO + OH + H2O + C5H4O2 { a = 8.559E+04 n = 2.000 E = 22.315 } BB333: CH3CO + XYLOSE-C5H8O4 -> CH3CHO + OH + H2O + C5H4O2 { a = 2.707E+05 n = 2.000 E = 58.852 } BB334: CH3O + XYLOSE-C5H8O4 -> CH3OH + OH + H2O + C5H4O2 { a = 8.559E+04 n = 2.000 E = 6.626 } BB335: CH2CHO + XYLOSE-C5H8O4 -> CH3CHO + OH + H2O + C5H4O2 { a = 4.597E+04 n = 2.000 E = 47.762 } BB336: A1--C6H5 + XYLOSE-C5H8O4 -> A1-C6H6 + OH + H2O + C5H4O2 { a = 2.707E+04 n = 2.000 E = -0.465 } BB337: C2H5O2 + XYLOSE-C5H8O4 -> C2H5O2H + OH + H2O + C5H4O2 { a = 1.522E+05 n = 2.000 E = 51.716 } BB338: CH3COCH2 + XYLOSE-C5H8O4 -> CH3COCH3 + OH + H2O + C5H4O2 { a = 4.597E+04 n = 2.000 E = 32.041 } # --- XYLOSE bimolecular reactions to RH + CH2CHO + C2H4O2 + CO --- # BB339: O2 + XYLOSE-C5H8O4 -> HO2 + CH2CHO + HAA-C2H4O2 + CO { a = 3.408E+06 n = 2.000 E = 170.383 } BB340: H + XYLOSE-C5H8O4 -> H2 + CH2CHO + HAA-C2H4O2 + CO { a = 4.813E+06 n = 2.000 E = 16.529 } BB341: OH + XYLOSE-C5H8O4 -> H2O + CH2CHO + HAA-C2H4O2 + CO { a = 7.988E+05 n = 2.000 E = -9.455 } BB342: O + XYLOSE-C5H8O4 -> OH + CH2CHO + HAA-C2H4O2 + CO { a = 2.707E+06 n = 2.000 E = 10.793 } BB343: HO2 + XYLOSE-C5H8O4 -> H2O2 + CH2CHO + HAA-C2H4O2 + CO { a = 1.078E+05 n = 2.000 E = 49.738 } BB344: HCO + XYLOSE-C5H8O4 -> CH2O + CH2CHO + HAA-C2H4O2 + CO { a = 2.526E+05 n = 2.000 E = 51.716 } BB345: CH3 + XYLOSE-C5H8O4 -> CH4 + CH2CHO + HAA-C2H4O2 + CO { a = 7.806E+04 n = 2.000 E = 20.381 } BB346: C2H5 + XYLOSE-C5H8O4 -> C2H6 + CH2CHO + HAA-C2H4O2 + CO { a = 4.597E+04 n = 2.000 E = 32.041 } BB347: A-C3H5 + XYLOSE-C5H8O4 -> C3H6 + CH2CHO + HAA-C2H4O2 + CO { a = 4.813E+04 n = 2.000 E = 63.820 } BB348: N-C3H7 + XYLOSE-C5H8O4 -> C3H8 + CH2CHO + HAA-C2H4O2 + CO { a = 2.707E+04 n = 2.000 E = 27.750 } BB349: I-C3H7 + XYLOSE-C5H8O4 -> C3H8 + CH2CHO + HAA-C2H4O2 + CO { a = 2.707E+04 n = 2.000 E = 35.956 } BB350: C2H3 + XYLOSE-C5H8O4 -> C2H4 + CH2CHO + HAA-C2H4O2 + CO { a = 1.357E+05 n = 2.000 E = 20.381 } BB351: C3H3 + XYLOSE-C5H8O4 -> A-C3H4 + CH2CHO + HAA-C2H4O2 + CO { a = 5.401E+04 n = 2.000 E = 61.633 } BB352: C4H7 + XYLOSE-C5H8O4 -> P-C4H8 + CH2CHO + HAA-C2H4O2 + CO { a = 6.799E+04 n = 2.000 E = 63.820 } BB353: I-C4H7 + XYLOSE-C5H8O4 -> I-C4H8 + CH2CHO + HAA-C2H4O2 + CO { a = 6.799E+04 n = 2.000 E = 63.820 } BB354: N-C4H5 + XYLOSE-C5H8O4 -> C4H6 + CH2CHO + HAA-C2H4O2 + CO { a = 5.401E+04 n = 2.000 E = 19.224 } BB355: N-C4H3 + XYLOSE-C5H8O4 -> C4H4 + CH2CHO + HAA-C2H4O2 + CO { a = 8.174E+04 n = 2.000 E = 22.315 } BB356: T-C3H5 + XYLOSE-C5H8O4 -> C3H6 + CH2CHO + HAA-C2H4O2 + CO { a = 5.401E+04 n = 2.000 E = 19.224 } BB357: S-C3H5 + XYLOSE-C5H8O4 -> C3H6 + CH2CHO + HAA-C2H4O2 + CO { a = 5.401E+04 n = 2.000 E = 19.224 } BB358: CH2OH + XYLOSE-C5H8O4 -> CH3OH + CH2CHO + HAA-C2H4O2 + CO { a = 5.655E+04 n = 2.000 E = 43.817 } BB359: HCCO + XYLOSE-C5H8O4 -> CH2CO + CH2CHO + HAA-C2H4O2 + CO { a = 8.559E+04 n = 2.000 E = 22.315 } BB360: CH3CO + XYLOSE-C5H8O4 -> CH3CHO + CH2CHO + HAA-C2H4O2 + CO { a = 2.707E+05 n = 2.000 E = 58.852 } BB361: CH3O + XYLOSE-C5H8O4 -> CH3OH + CH2CHO + HAA-C2H4O2 + CO { a = 8.559E+04 n = 2.000 E = 6.626 } BB362: CH2CHO + XYLOSE-C5H8O4 -> CH3CHO + CH2CHO + HAA-C2H4O2 + CO { a = 4.597E+04 n = 2.000 E = 47.762 } BB363: A1--C6H5 + XYLOSE-C5H8O4 -> A1-C6H6 + CH2CHO + HAA-C2H4O2 + CO { a = 2.707E+04 n = 2.000 E = -0.465 } BB364: C2H5O2 + XYLOSE-C5H8O4 -> C2H5O2H + CH2CHO + HAA-C2H4O2 + CO { a = 1.522E+05 n = 2.000 E = 51.716 } BB365: CH3COCH2 + XYLOSE-C5H8O4 -> CH3COCH3 + CH2CHO + HAA-C2H4O2 + CO { a = 4.597E+04 n = 2.000 E = 32.041 } # --- XYLOSE bimolecular reactions to RH + C2H2O2 + 0.5C2H3CHO + 0.5OH + 0.5CH3CHO + 0.5HCO --- # BB366: O2 + XYLOSE-C5H8O4 -> HO2 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 3.408E+06 n = 2.000 E = 170.383 } BB367: H + XYLOSE-C5H8O4 -> H2 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 4.813E+06 n = 2.000 E = 16.529 } BB368: OH + XYLOSE-C5H8O4 -> H2O + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 7.988E+05 n = 2.000 E = -9.455 } BB369: O + XYLOSE-C5H8O4 -> OH + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.707E+06 n = 2.000 E = 10.793 } BB370: HO2 + XYLOSE-C5H8O4 -> H2O2 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 1.078E+05 n = 2.000 E = 49.738 } BB371: HCO + XYLOSE-C5H8O4 -> CH2O + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.526E+05 n = 2.000 E = 51.716 } BB372: CH3 + XYLOSE-C5H8O4 -> CH4 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 7.806E+04 n = 2.000 E = 20.381 } BB373: C2H5 + XYLOSE-C5H8O4 -> C2H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 4.597E+04 n = 2.000 E = 32.041 } BB374: A-C3H5 + XYLOSE-C5H8O4 -> C3H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 4.813E+04 n = 2.000 E = 63.820 } BB375: N-C3H7 + XYLOSE-C5H8O4 -> C3H8 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.707E+04 n = 2.000 E = 27.750 } BB376: I-C3H7 + XYLOSE-C5H8O4 -> C3H8 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.707E+04 n = 2.000 E = 35.956 } BB377: C2H3 + XYLOSE-C5H8O4 -> C2H4 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 1.357E+05 n = 2.000 E = 20.381 } BB378: C3H3 + XYLOSE-C5H8O4 -> A-C3H4 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 5.401E+04 n = 2.000 E = 61.633 } BB379: C4H7 + XYLOSE-C5H8O4 -> P-C4H8 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 6.799E+04 n = 2.000 E = 63.820 } BB380: I-C4H7 + XYLOSE-C5H8O4 -> I-C4H8 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 6.799E+04 n = 2.000 E = 63.820 } BB381: N-C4H5 + XYLOSE-C5H8O4 -> C4H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 5.401E+04 n = 2.000 E = 19.224 } BB382: N-C4H3 + XYLOSE-C5H8O4 -> C4H4 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 8.174E+04 n = 2.000 E = 22.315 } BB383: T-C3H5 + XYLOSE-C5H8O4 -> C3H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 5.401E+04 n = 2.000 E = 19.224 } BB384: S-C3H5 + XYLOSE-C5H8O4 -> C3H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 5.401E+04 n = 2.000 E = 19.224 } BB385: CH2OH + XYLOSE-C5H8O4 -> CH3OH + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 5.655E+04 n = 2.000 E = 43.817 } BB386: HCCO + XYLOSE-C5H8O4 -> CH2CO + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 8.559E+04 n = 2.000 E = 22.315 } BB387: CH3CO + XYLOSE-C5H8O4 -> CH3CHO + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.707E+05 n = 2.000 E = 58.852 } BB388: CH3O + XYLOSE-C5H8O4 -> CH3OH + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 8.559E+04 n = 2.000 E = 6.626 } BB389: CH2CHO + XYLOSE-C5H8O4 -> CH3CHO + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 4.597E+04 n = 2.000 E = 47.762 } BB390: A1--C6H5 + XYLOSE-C5H8O4 -> A1-C6H6 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 2.707E+04 n = 2.000 E = -0.465 } BB391: C2H5O2 + XYLOSE-C5H8O4 -> C2H5O2H + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 1.522E+05 n = 2.000 E = 51.716 } BB392: CH3COCH2 + XYLOSE-C5H8O4 -> CH3COCH3 + C2H2O2 + 0.5 C2H3CHO + 0.5 OH + 0.5 CH3CHO + 0.5 HCO { a = 4.597E+04 n = 2.000 E = 32.041 } ############################################################### ###################### C11H12O4 REACTIONS ##################### ############################################################### BB393: C11H12O4 -> C8H10O3 + CO + C2H2 { a = 7.000E+15 n = 0.000 E = 368.192 } BB394: H + C11H12O4 -> C2H3 + CO + C8H10O3 { a = 1.000E+13 n = 0.000 E = 20.920 } ############################################################### ###################### C8H10O3 REACTIONS ###################### ############################################################### BB395: H + C8H10O3 -> 0.5 C8H10O3 + 0.5 A1OH-C6H6O + CH3O { a = 1.000E+13 n = 0.000 E = 20.920 } ####################################################################### ###################### COUMARYL-C9H10O2 REACTIONS ##################### ####################################################################### # --- COUMARYL decomposition reaction --- # BB396: COUMARYL-C9H10O2 -> 0.5 A2-C10H8 + CH2CHO + CH2CHO { a = 3.300E+15 n = 0.000 E = 301.248 } BB397: H + COUMARYL-C9H10O2 -> A1OH-C6H6O + 0.5 C2H4 + 0.5 HCO + 0.5 CO + 0.5 C2H5 { a = 1.000E+13 n = 0.000 E = 20.920 } # --- COUMARYL bimolecular reactions to RH + CH2CHO + C2H4O2 + CO --- # BB398: O2 + COUMARYL-C9H10O2 -> HO2 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 6.815E+06 n = 2.000 E = 159.452 } BB399: H + COUMARYL-C9H10O2 -> H2 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 9.627E+06 n = 2.000 E = 9.988 } BB400: OH + COUMARYL-C9H10O2 -> H2O + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.598E+06 n = 2.000 E = -13.991 } BB401: O + COUMARYL-C9H10O2 -> OH + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.413E+06 n = 2.000 E = 4.579 } BB402: HO2 + COUMARYL-C9H10O2 -> H2O2 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 2.155E+05 n = 2.000 E = 41.767 } BB403: HCO + COUMARYL-C9H10O2 -> CH2O + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.052E+05 n = 2.000 E = 43.676 } BB404: CH3 + COUMARYL-C9H10O2 -> CH4 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.561E+05 n = 2.000 E = 13.639 } BB405: C2H5 + COUMARYL-C9H10O2 -> C2H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 9.193E+04 n = 2.000 E = 24.757 } BB406: A-C3H5 + COUMARYL-C9H10O2 -> C3H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 9.627E+04 n = 2.000 E = 55.381 } BB407: N-C3H7 + COUMARYL-C9H10O2 -> C3H8 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.413E+04 n = 2.000 E = 20.655 } BB408: I-C3H7 + COUMARYL-C9H10O2 -> C3H8 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.413E+04 n = 2.000 E = 28.508 } BB409: C2H3 + COUMARYL-C9H10O2 -> C2H4 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 2.713E+05 n = 2.000 E = 13.639 } BB410: C3H3 + COUMARYL-C9H10O2 -> A-C3H4 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.080E+05 n = 2.000 E = 53.263 } BB411: C4H7 + COUMARYL-C9H10O2 -> P-C4H8 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.360E+05 n = 2.000 E = 55.381 } BB412: I-C4H7 + COUMARYL-C9H10O2 -> I-C4H8 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.360E+05 n = 2.000 E = 55.381 } BB413: N-C4H5 + COUMARYL-C9H10O2 -> C4H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.080E+05 n = 2.000 E = 12.540 } BB414: N-C4H3 + COUMARYL-C9H10O2 -> C4H4 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.635E+05 n = 2.000 E = 15.476 } BB415: T-C3H5 + COUMARYL-C9H10O2 -> C3H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.080E+05 n = 2.000 E = 12.540 } BB416: S-C3H5 + COUMARYL-C9H10O2 -> C3H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.080E+05 n = 2.000 E = 12.540 } BB417: CH2OH + COUMARYL-C9H10O2 -> CH3OH + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.131E+05 n = 2.000 E = 36.062 } BB418: HCCO + COUMARYL-C9H10O2 -> CH2CO + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.712E+05 n = 2.000 E = 15.476 } BB419: CH3CO + COUMARYL-C9H10O2 -> CH3CHO + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.413E+05 n = 2.000 E = 50.571 } BB420: CH3O + COUMARYL-C9H10O2 -> CH3OH + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 1.712E+05 n = 2.000 E = 0.676 } BB421: CH2CHO + COUMARYL-C9H10O2 -> CH3CHO + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 9.193E+04 n = 2.000 E = 39.862 } BB422: A1--C6H5 + COUMARYL-C9H10O2 -> A1-C6H6 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 5.413E+04 n = 2.000 E = -5.893 } BB423: C2H5O2 + COUMARYL-C9H10O2 -> C2H5O2H + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 3.044E+05 n = 2.000 E = 43.676 } BB424: CH3COCH2 + COUMARYL-C9H10O2 -> CH3COCH3 + CH2CO + 0.5 A2-C10H8 + CH2CHO { a = 9.193E+04 n = 2.000 E = 24.757 } ############################################################## ###################### ETHANOL REACTIONS ##################### ############################################################# BB425f: C2H5OH + M22 -> CH3 + CH2OH + M22 { ai = 5.940E+23 ni = -1.6800 Ei = 381.426 a = 2.880E+85 N = -18.9000 E = 459.822 fca = 5.000E-01 fcta = 2.000E+02 fcb = 5.000E-01 fctb = 8.900E+02 fcc = 1 fctc = 4.600E+03 } BB426f: C2H5OH + M23 -> C2H5 + OH + M23 { ai = 1.250E+23 ni = -1.5400 Ei = 401.685 a = 3.252E+85 N = -18.8100 E = 480.742 fca = 5.000E-01 fcta = 3.000E+02 fcb = 5.000E-01 fctb = 9.000E+02 fcc = 1 fctc = 5.000E+03 } BB427f: C2H5OH + M24 -> C2H4 + H2O + M24 { ai = 2.790E+13 ni = 0.0900 Ei = 276.713 a = 2.570E+83 N = -18.8500 E = 361.707 fca = 3.000E-01 fcta = 3.500E+02 fcb = 7.000E-01 fctb = 8.000E+02 fcc = 1 fctc = 3.800E+03 } BB428f: C2H5OH + M24 -> CH3CHO + H2 + M24 { ai = 7.240E+11 ni = 0.0950 Ei = 380.773 a = 4.460E+87 N = -19.4200 E = 483.670 fca = 1.000E-01 fcta = 9.000E+02 fcb = 9.000E-01 fctb = 1.100E+03 fcc = 1 fctc = 3.500E+03 } BB429f: C2H5OH + OH -> S-C2H4OH + H2O { a = 1.740E+11 N = 0.2700 E = 2.510 } BB430f: C2H5OH + OH -> C2H5O + H2O { a = 4.640E+11 N = 0.1500 E = 0.000 } BB431f: C2H5OH + OH -> C2H5O + H2O { a = 7.460E+11 N = 0.3000 E = 6.837 } BB432f: C2H5OH + H -> S-C2H4OH + H2 { a = 1.230E+07 N = 1.8000 E = 21.330 } BB433f: C2H5OH + H -> C2H5O + H2 { a = 2.580E+07 N = 1.6500 E = 11.828 } BB434f: C2H5OH + H -> C2H5O + H2 { a = 1.500E+07 N = 1.6000 E = 12.711 } BB435f: C2H5OH + O -> S-C2H4OH + OH { a = 9.410E+07 N = 1.7000 E = 22.840 } BB436f: C2H5OH + O -> C2H5O + OH { a = 1.880E+07 N = 1.8500 E = 7.632 } BB437f: C2H5OH + O -> C2H5O + OH { a = 1.580E+07 N = 2.0000 E = 18.610 } BB438f: C2H5OH + CH3 -> S-C2H4OH + CH4 { a = 2.190E+02 N = 3.1800 E = 40.258 } BB439f: C2H5OH + CH3 -> C2H5O + CH4 { a = 7.280E+02 N = 2.9900 E = 33.254 } BB440f: C2H5OH + CH3 -> C2H5O + CH4 { a = 1.450E+02 N = 2.9900 E = 32.003 } BB441f: C2H5OH + HO2 -> C2H5O + H2O2 { a = 8.200E+03 N = 2.5500 E = 44.978 } BB442f: C2H5OH + HO2 -> S-C2H4OH + H2O2 { a = 1.230E+04 N = 2.5500 E = 65.898 } BB443f: C2H5OH + HO2 -> C2H5O + H2O2 { a = 2.500E+12 N = 0.0000 E = 100.416 } ################################################################## ###################### FORMIC ACID REACTIONS ##################### ################################################################## BB444f: HCOOH + M0 -> CO + H2O + M0 { a = 2.090E+14 N = 0.0000 E = 169.034 } BB445f: HCOOH + M0 -> CO2 + H2 + M0 { a = 1.350E+15 N = 0.0000 E = 253.550 } BB446f: HCOOH + OH -> CO2 + H2O + H { a = 2.620E+06 N = 2.0560 E = 3.833 } BB447f: HCOOH + OH -> CO + H2O + OH { a = 1.850E+07 N = 1.5000 E = -4.025 } BB448f: HCOOH + H -> CO2 + H2 + H { a = 4.240E+06 N = 2.1000 E = 20.368 } BB449f: HCOOH + H -> CO + H2 + OH { a = 6.060E+13 N = -0.3500 E = 12.502 } BB450f: HCOOH + CH3 -> CH4 + CO + OH { a = 3.900E-07 N = 5.8000 E = 9.205 } BB451f: HCOOH + HO2 -> CO + H2O2 + OH { a = 2.400E+19 N = -2.2000 E = 58.702 } BB452f: HCOOH + O -> CO + OH + OH { a = 1.770E+18 N = -1.9000 E = 12.447 } BB453f: CH3CHO + OH -> CH3 + HCOOH { a = 3.000E+15 N = -1.0760 E = 0.000 } # **** Third Body ***** #Third Body Let M3 = 2.00 [H2] + 12.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.70 [AR] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER]. Let M6 = 2.00 [H2] + 6.00 [H2O] + 1.75 [CO] + 3.60 [CO2] + 0.70 [AR] + 2 [CH4] + 3 [C2H6] + 1.0 [OTHER]. Let M9 = 2.00 [H2] + 6.00 [H2O] + 1.50 [CO] + 2.00 [CO2] + 0.70 [AR] + 3 [CH4] + 3 [C2H6] + 1.0 [OTHER]. # Heptane/Octane third bodies Let M0 = + 1.0 [OTHER]. #Updated H2/O2 third bodies Let M11 = + 1 [H2O]. Let M12 = + 1 [AR]. Let M13 = + 1 [O2]. Let M14 = + 15 [H2O2] + 2.5 [H2] + 15 [H2O] + 1.5 [N2] + 1.0 [OTHER]. Let M15 = + 14.4 [H2O2] + 14.4 [H2O] + 0 [O2] + 0 [H2] + 0 [N2] + 1.0 [OTHER]. Let M16 = + 1.5 [O2] + 3 [H2] + 2 [N2] + 0 [H2O] + 1.0 [OTHER]. Let M17 = + 12 [H2O2] + 2.5 [H2] + 12 [H2O] + 0.75 [AR] + 1.0 [OTHER]. Let M18 = + 12 [H2O2] + 2.5 [H2] + 12 [H2O] + 0 [AR] + 1.0 [OTHER]. Let M19 = + 12 [H2O2] + 2.5 [H2] + 0 [O2] + 0 [H2O] + 0 [AR] + 1.0 [OTHER]. Let M20 = + 2 [H2] + 3.6 [CO2] + 1.75 [CO] + 0.7 [AR] + 12 [H2O] + 1.0 [OTHER]. Let M21 = + 2 [H2] + 3.6 [CO2] + 1.75 [CO] + 0 [H2O] + 1.0 [OTHER]. # Ethanol let M22 = 5.00 [H2O] + 2.00 [H2] + 3.00 [CO2] + 2.00 [CO] + 1.0 [OTHER]. let M23 = 5.00 [H2O] + 2.00 [H2] + 3.00 [CO2] + 2.00 [CO] + 1.0 [OTHER]. let M24 = 5.00 [H2O] + 1.0 [OTHER].