""" Thermodynamic properties with midpoint discontinuities have been refit in this version by JES July 1, 2018. Otherwise the input data are as given in Hai Wang's Stanford website. https://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/ Number of species = 348, Number of reactions = 2163, 300 < T < 2000 K **************************************************************************** JetSurF version 2.0 (interim) - September 2010 H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tango, A. Violi, J. Y. W. Lai, F. N. Egolfopoulos, D. F. Davidson, R. K. Hanson, C. T. Bowman, C. K. Law, W. Tsang, N. P. Cernansky, D. L. Miller, R. P. Lindstedt, A high-temperature chemical kinetic model of n-alkane (up to n-dodecane), cyclohexane, and methyl-, ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures, JetSurF version 2.0, September 19, 2010 (http://melchior.usc.edu/JetSurF/JetSurF2.0). Question and comments: haiw@usc.edu; avioli@umich.edu ****************************************************************************! This file is for simulations at or around 1 atm pressure. For elevated or reduced-pressure simulations, please search through the file. Comment/uncomment rate expressions at pressures closest to your application. You can locate reactions with pressure-specific rate coefficients by searching using the word "atm". **************************************************************************** Changes from version 1.1 (Hai Wang, USC) (1) Use USC Mech II - unoptimized as the base, foundation model (2) The rate of HO2 + OH = H2O + O2 now from Baulch 1992, based on Michael's 2006 and Hanson's 2010 studies. (3) The rate of C2H4(+M) = H2CC+H2(+M) from PIL/DAV 2010, though a Master Eqaution calculation is needed at a later time. (4) The global low-T chemistry of n-dodecane is tuned to give better NTC results. (5) Hydrogen abstraction reactions by H, O, CH3 modified are from Violi and Lai of UM. (6) The rate coefficients of C3H8+HO2 was re-evaluated from Baldwin's 2002 value with the T exponents set to 2.65 for nC3H7 and 2.77 for iC3H7. (7) Added low temperature chemistry for cyclohexane based on Fernandes, Zador, Jusinski, Miller, Taatjes, PCCP, 2009 (8) Propagated the cyclohexane low-T chemistry to alkylated cyclohexanes (9) Initiation by carbene reactions added, with cyclo->aklene reactions based on a singlet carbene mechanism (10) Eliminated some dead ends and unused species (11) The low temperature chemistry of alkylated cyclohexanes remains to weak. **************************************************************************** JetSurF version 1.1 - A Jet Surrogate Fuel Model - September 2009 B. Sirjean, E. Dames, D. A. Sheen, F. N. Egolfopoulos, H. Wang, D. F. Davidson, R. K. Hanson, H. Pitsch, C. T. Bowman, C. K. Law, W. Tsang, N. P. Cernansky, D. L. Miller, A. Violi, R. P. Lindstedt, A high-temperature chemical kinetic model of n-alkane, cyclohexane, and methyl- ethyl-, n-propyl and n-butyl-cyclohexane oxidation at high temperatures, JetSurF version 1.1, September 15, 2009 (http://melchior.usc.edu/JetSurF/JetSurF1.1). Interim work-in-progress version - for discussion and evaluation only. Questions and comments: haiw@usc.edu and sirjean@usc.edu **************************************************************************** JetSurF1.1 is an extension to JetSurF 1.0 JetSurF version 1.0 - A Jet Surrogate Fuel Model - September 2009 B. Sirjean, E. Dames, D. A. Sheen, X.-Q. You, C. Sung, A. T. Holley, F. N. Egolfopoulos, H. Wang, S. S. Vasu, D. F. Davidson, R. K. Hanson, C. T. Bowman, A. Kelley, C. K. Law, W. Tsang, N. P. Cernansky, D. L. Miller, A. Violi, R. P. Lindstedt, A high-temperature chemical kinetic model of n-alkane oxidation, JetSurF version 1.0, September 15, 2009, (http://melchior.usc.edu/JetSurF1.0). Model description: A high-temperature kinetic model (194 species, 1459 reactions) is proposed for the combustion of normal alkanes up to n-dodecane. The base model of H2 /CO/C1-C4 combustion is the USC-Mech II (111 species, 784 reactions). 631 reactions along with 64 species are added into the base model to describe high-temperature reaction kinetics of normal alkanes (CnH2n+2, 5<=n<=12).Additionally, a 4-species, 12-step lumped, low-temperature n-dodecane oxidation model is appended to capture some of the low- to intermediate-temperature chemistry. Reference: Xiaoqing You, Fokion Egolfopoulos, Hai Wang, "Detailed and simplified kinetic models of of n-dodecane oxidation : the role of fuel cracking in aliphatic hydrocarbon combustion," Proceedings of the Combustion Instituite, doi:10.1016/j.proci.2008.06.041 (2009). **************************************************************************** Use USC Mech II-opt-C2H4 as the foundation model Sheen, D. A., You, X., Wang, H., L? T. "Spectral uncertainty quantification, p propagation and optimization of a detailed kinetic model for ethylene combustion," Proceedings of the Combustion Institute, 32, 535-542 (2009). **************************************************************************** July 2009 Butylcyclohexane, Methylcyclohexane and Cyclohexane models added Baptiste Sirjean **************************************************************************** Baptiste Sirjean: - C-H beta-scission of alkyl radicals (5 O + OH', [2.644000e+16, -0.6707, 17041.0]) # GRI3.0 * 1.00 # Reaction 2 reaction('O + H2 <=> H + OH', [4.589000e+04, 2.7, 6260.0]) # GRI3.0 * 1.19 # Reaction 3 reaction('OH + H2 <=> H + H2O', [1.734000e+08, 1.51, 3430.0]) # GRI3.0 * 0.80 # Reaction 4 reaction('OH + OH <=> O + H2O', [3.973000e+04, 2.4, -2110.0]) # GRI3.0 * 1.11 # Reaction 5 three_body_reaction('H + H + M <=> H2 + M', [1.780000e+18, -1.0, 0.0], efficiencies='CO2:0.0 H2O:0.0 H2:0.0 AR:0.63') # GRI3.0 * 1.78 # HE/0.63/ # Reaction 6 reaction('H + H + H2 <=> H2 + H2', [9.000000e+16, -0.6, 0.0]) # GRI3.0 # Reaction 7 reaction('H + H + H2O <=> H2 + H2O', [5.624000e+19, -1.25, 0.0]) # GRI3.0 * 0.94 # Reaction 8 reaction('H + H + CO2 <=> H2 + CO2', [5.500000e+20, -2.0, 0.0]) # GRI3.0 # Reaction 9 three_body_reaction('H + OH + M <=> H2O + M', [4.400000e+22, -2.0, 0.0], efficiencies='CO2:3.6 H2O:6.3 H2:2.0 CO:1.75 AR:0.38') # GRI3.0 * 2.00 # HE/0.38/ # Reaction 10 three_body_reaction('O + H + M <=> OH + M', [9.428000e+18, -1.0, 0.0], efficiencies='CO2:3.6 H2O:12.0 H2:2.0 CO:1.75 AR:0.7') # 86TSA/HAM * 2.00 # HE/0.7/ # Reaction 11 three_body_reaction('O + O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0], efficiencies='CO2:3.6 H2O:15.4 H2:2.4 CO:1.75 AR:0.83') # GRI3.0 # HE/0.83/ # Reaction 12 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[5.116000e+12, 0.44, 0.0], kf0=[6.328000e+19, -1.4, 0.0], efficiencies='O2:0.85 CO2:2.18 H2O:11.89 CO:1.09 AR:0.4', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # 00 TROE - Based on M=N2 * 1.10 # HE/0.46/ # Reaction 13 reaction('H2 + O2 <=> HO2 + H', [5.916000e+05, 2.433, 53502.0]) # 00MIC/SUT * 0.80 # Reaction 14 falloff_reaction('OH + OH (+ M) <=> H2O2 (+ M)', kf=[1.110000e+14, -0.37, 0.0], kf0=[2.010000e+17, -0.584, -2293.0], efficiencies='CO2:3.6 H2O:6.0 H2:2.0 CO:1.75 AR:0.7', falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0)) # 88ZEL/EWI * 1.50 # Fit 88ZEL/EWI and 92BAU/COB # H2O=6xN2 88ZEL/EWI # HE/0.7/ # Reactions of HO2 # Reaction 15 reaction('HO2 + H <=> O + H2O', [3.970000e+12, 0.0, 671.0]) # GRI3.0 # Reaction 16 reaction('HO2 + H <=> OH + OH', [7.485000e+13, 0.0, 295.0]) # 99MUE/KIM * 1.06 # Reaction 17 reaction('HO2 + O <=> OH + O2', [4.000000e+13, 0.0, 0.0]) # GRI3.0 * 2.00 # Reaction 18 reaction('HO2 + HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0], options='duplicate') # 90HIP/TRO # Reaction 19 reaction('HO2 + HO2 <=> O2 + H2O2', [3.658000e+14, 0.0, 12000.0], options='duplicate') # 90HIP/TRO * 0.87 # Reaction 20 reaction('HO2 + OH <=> H2O + O2', [2.890000e+13, 0.0, -500.0]) # Baulch et al. 1992 # OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 # Duplicate # OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 # Duplicate # OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 # Duplicate # OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 # Duplicate # OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07 # Duplicate # Reactions of H2O2 # Reaction 21 reaction('H2O2 + H <=> HO2 + H2', [6.050000e+06, 2.0, 5200.0]) # GRI3.0 * 0.50 # Reaction 22 reaction('H2O2 + H <=> OH + H2O', [2.410000e+13, 0.0, 3970.0]) # 86TSA/HAM # Reaction 23 reaction('H2O2 + O <=> OH + HO2', [9.630000e+06, 2.0, 3970.0]) # 86TSA/HAM # Reaction 24 reaction('H2O2 + OH <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0], options='duplicate') # 95HIP/NEU # Reaction 25 reaction('H2O2 + OH <=> HO2 + H2O', [2.670000e+41, -7.0, 37600.0], options='duplicate') # Refit95HIP/NEU # 2.2E14 MAX K # Reactions of CO/CO2 # Reaction 26 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='CO2:3.6 H2O:12.0 H2:2.0 CO:1.75 AR:0.7') # 99MUE/KIM * 0.76 # HE/0.7/ # Reaction 27 reaction('CO + OH <=> CO2 + H', [7.046000e+04, 2.053, -355.67], options='duplicate') # 06JOS/WANG # Reaction 28 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.83], options='duplicate') # 06JOS/WANG # Reaction 29 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # 86TSA/HAM * 0.44 # Reaction 30 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17942.61]) # 07YOU/WANG # Reactions of HCO # Reaction 31 reaction('HCO + H <=> CO + H2', [1.200000e+14, 0.0, 0.0]) # 02FRI/DAV * 1.00 # Reaction 32 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 33 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 34 reaction('HCO + OH <=> CO + H2O', [3.020000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 35 three_body_reaction('HCO + M <=> CO + H + M', [1.870000e+17, -1.0, 17000.0], efficiencies='CO2:3.6 H2:2.0 CO:1.75 H2O:0.0') # 02FRI/DAV * 2.00 # Reaction 36 reaction('HCO + H2O <=> CO + H + H2O', [2.244000e+18, -1.0, 17000.0]) # 12xM * 2.00 # Reaction 37 reaction('HCO + O2 <=> CO + HO2', [1.204000e+10, 0.807, -727.0]) # 96HSU/MEB # ---- End of Optimized H2/O2 mechanism ---- # Reactions of CO/CO2 (See the H2/CO model above for additional reactions) # Reaction 38 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84350.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # GRI # Reactions of C # Reaction 39 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 40 reaction('C + O2 <=> CO + O', [5.800000e+13, 0.0, 576.0]) # GRI # Reactions of CH # Reaction 41 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # GRI # Reaction 42 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # GRI # Reaction 43 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 44 reaction('CH + H2 <=> CH2 + H', [1.107000e+08, 1.79, 1670.0]) # GRI # Reaction 45 reaction('CH + H2O <=> CH2O + H', [5.710000e+12, 0.0, -755.0]) # GRI # Reaction 46 reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) # GRI # Reaction 47 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[2.690000e+28, -3.74, 1936.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) # GRI # Reaction 48 reaction('CH + CO2 <=> HCO + CO', [3.400000e+12, 0.0, 690.0]) # GRI # Reactions of HCO (See the H2/CO model above for additional reactions) # Reaction 49 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[1.350000e+24, -2.57, 1425.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # GRI # Reactions of CH2(triplet) # Reaction 50 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.500000e+16, -0.8, 0.0], kf0=[3.200000e+27, -3.14, 1230.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) # GRI # Reaction 51 reaction('CH2 + O <=> HCO + H', [8.000000e+13, 0.0, 0.0]) # GRI # Reaction 52 reaction('CH2 + OH <=> CH2O + H', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 53 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # GRI # Reaction 54 reaction('CH2 + H2 <=> H + CH3', [5.000000e+05, 2.0, 7230.0]) # GRI # Reaction 55 reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) # GRI## # Reaction 56 reaction('CH2 + O2 <=> CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) # GRI## # Reaction 57 reaction('CH2 + HO2 <=> CH2O + OH', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 58 reaction('CH2 + C <=> C2H + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 59 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # GRI # Reaction 60 reaction('CH2 + CH <=> C2H2 + H', [4.000000e+13, 0.0, 0.0]) # GRI # Reaction 61 reaction('CH2 + CH2 <=> C2H2 + H2', [3.200000e+13, 0.0, 0.0]) # GRI # Reactions of CH2(singlet) # Reaction 62 reaction('CH2* + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) # GRI # Reaction 63 reaction('CH2* + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) # GRI # Reaction 64 reaction('CH2* + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 65 reaction('CH2* + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # GRI # Reaction 66 reaction('CH2* + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) # GRI # Reaction 67 reaction('CH2* + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 68 reaction('CH2* + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # GRI # Reaction 69 reaction('CH2* + O2 <=> H + OH + CO', [2.800000e+13, 0.0, 0.0]) # GRI # Reaction 70 reaction('CH2* + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) # GRI # Reaction 71 falloff_reaction('CH2* + H2O (+ M) <=> CH3OH (+ M)', kf=[2.000000e+13, 0.0, 0.0], kf0=[2.700000e+38, -6.3, 3100.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.1507, T3=134.0, T1=2383.0, T2=7265.0)) # GRI # Reaction 72 reaction('CH2* + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 73 reaction('CH2* + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # GRI # Reaction 74 reaction('CH2* + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) # GRI # Reaction 75 reaction('CH2* + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) # GRI # Reactions of CH2O # Reaction 76 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # GRI # Reaction 77 falloff_reaction('CH2O + H (+ M) <=> CH3O (+ M)', kf=[5.400000e+11, 0.454, 2600.0], kf0=[2.200000e+30, -4.8, 5560.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.758, T3=94.0, T1=1555.0, T2=4200.0)) # GRI # Reaction 78 reaction('CH2O + H <=> HCO + H2', [2.300000e+10, 1.05, 3275.0]) # GRI # Reaction 79 reaction('CH2O + O <=> HCO + OH', [3.900000e+13, 0.0, 3540.0]) # GRI # Reaction 80 reaction('CH2O + OH <=> HCO + H2O', [3.430000e+09, 1.18, -447.0]) # GRI # Reaction 81 reaction('CH2O + O2 <=> HCO + HO2', [1.000000e+14, 0.0, 40000.0]) # GRI # Reaction 82 reaction('CH2O + HO2 <=> HCO + H2O2', [1.000000e+12, 0.0, 8000.0]) # GRI # Reaction 83 reaction('CH2O + CH <=> CH2CO + H', [9.460000e+13, 0.0, -515.0]) # GRI # Reactions of CH3 # Reaction 84 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 383.0], kf0=[2.477000e+33, -4.76, 2440.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # GRI # Reaction 85 reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0]) # GRI # Reaction 86 falloff_reaction('CH3 + OH (+ M) <=> CH3OH (+ M)', kf=[6.300000e+13, 0.0, 0.0], kf0=[2.700000e+38, -6.3, 3100.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.2105, T3=83.5, T1=5398.0, T2=8370.0)) # GRI # Reaction 87 reaction('CH3 + OH <=> CH2 + H2O', [5.600000e+07, 1.6, 5420.0]) # GRI # Reaction 88 reaction('CH3 + OH <=> CH2* + H2O', [2.501000e+13, 0.0, 0.0]) # GRI # Reaction 89 reaction('CH3 + O2 <=> O + CH3O', [3.083000e+13, 0.0, 28800.0]) # GRI # Reaction 90 reaction('CH3 + O2 <=> OH + CH2O', [3.600000e+10, 0.0, 8940.0]) # GRI # Reaction 91 reaction('CH3 + HO2 <=> CH4 + O2', [1.000000e+12, 0.0, 0.0]) # GRI # Reaction 92 reaction('CH3 + HO2 <=> CH3O + OH', [1.340000e+13, 0.0, 0.0]) # GRI # Reaction 93 reaction('CH3 + H2O2 <=> CH4 + HO2', [2.450000e+04, 2.47, 5180.0]) # GRI # Reaction 94 reaction('CH3 + C <=> C2H2 + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 95 reaction('CH3 + CH <=> C2H3 + H', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 96 reaction('CH3 + HCO <=> CH4 + CO', [8.480000e+12, 0.0, 0.0]) # GRI # Reaction 97 reaction('CH3 + CH2O <=> CH4 + HCO', [3.320000e+03, 2.81, 5860.0]) # GRI # Reaction 98 reaction('CH3 + CH2 <=> C2H4 + H', [4.000000e+13, 0.0, 0.0]) # GRI # Reaction 99 reaction('CH3 + CH2* <=> C2H4 + H', [1.200000e+13, 0.0, -570.0]) # GRI # Reaction 100 falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', kf=[2.120000e+16, -0.97, 620.0], kf0=[1.770000e+50, -9.67, 6220.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.5325, T3=151.0, T1=1038.0, T2=4970.0)) # GRI # Reaction 101 reaction('CH3 + CH3 <=> H + C2H5', [4.990000e+12, 0.1, 10600.0]) # GRI # Reaction 102 reaction('CH3 + HCCO <=> C2H4 + CO', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 103 reaction('CH3 + C2H <=> C3H3 + H', [2.410000e+13, 0.0, 0.0]) # 86TSA/HAM # Reactions of CH3O # Reaction 104 falloff_reaction('CH3O + H (+ M) <=> CH3OH (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[8.600000e+28, -4.0, 3025.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.8902, T3=144.0, T1=2838.0, T2=45569.0)) # GRI # Reaction 105 reaction('CH3O + H <=> CH2OH + H', [3.400000e+06, 1.6, 0.0]) # GRI # Reaction 106 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 107 reaction('CH3O + H <=> CH3 + OH', [3.200000e+13, 0.0, 0.0]) # GRI # Reaction 108 reaction('CH3O + H <=> CH2* + H2O', [1.600000e+13, 0.0, 0.0]) # GRI # Reaction 109 reaction('CH3O + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 110 reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # GRI # Reaction 111 reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3530.0]) # GRI # Reactions of CH2OH # Reaction 112 falloff_reaction('CH2OH + H (+ M) <=> CH3OH (+ M)', kf=[1.800000e+13, 0.0, 0.0], kf0=[3.000000e+31, -4.8, 3300.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.7679, T3=338.0, T1=1812.0, T2=5081.0)) # GRI # Reaction 113 reaction('CH2OH + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 114 reaction('CH2OH + H <=> CH3 + OH', [1.200000e+13, 0.0, 0.0]) # GRI # Reaction 115 reaction('CH2OH + H <=> CH2* + H2O', [6.000000e+12, 0.0, 0.0]) # GRI # Reaction 116 reaction('CH2OH + O <=> CH2O + OH', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 117 reaction('CH2OH + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) # GRI # Reaction 118 reaction('CH2OH + O2 <=> CH2O + HO2', [1.800000e+13, 0.0, 900.0]) # GRI # Reactions of CH4 # Reaction 119 reaction('CH4 + H <=> CH3 + H2', [6.600000e+08, 1.62, 10840.0]) # GRI # Reaction 120 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) # GRI # Reaction 121 reaction('CH4 + OH <=> CH3 + H2O', [1.000000e+08, 1.6, 3120.0]) # GRI # Reaction 122 reaction('CH4 + CH <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # GRI # Reaction 123 reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) # GRI # Reaction 124 reaction('CH4 + CH2* <=> CH3 + CH3', [1.600000e+13, 0.0, -570.0]) # GRI # Reaction 125 reaction('CH4 + C2H <=> C2H2 + CH3', [1.810000e+12, 0.0, 500.0]) # 86TSA/HAM # Reactions of CH3OH # Reaction 126 reaction('CH3OH + H <=> CH2OH + H2', [1.700000e+07, 2.1, 4870.0]) # GRI # Reaction 127 reaction('CH3OH + H <=> CH3O + H2', [4.200000e+06, 2.1, 4870.0]) # GRI # Reaction 128 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3100.0]) # GRI # Reaction 129 reaction('CH3OH + O <=> CH3O + OH', [1.300000e+05, 2.5, 5000.0]) # GRI # Reaction 130 reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -840.0]) # GRI # Reaction 131 reaction('CH3OH + OH <=> CH3O + H2O', [6.300000e+06, 2.0, 1500.0]) # GRI # Reaction 132 reaction('CH3OH + CH3 <=> CH2OH + CH4', [3.000000e+07, 1.5, 9940.0]) # GRI # Reaction 133 reaction('CH3OH + CH3 <=> CH3O + CH4', [1.000000e+07, 1.5, 9940.0]) # GRI # Reactions of C2H # Reaction 134 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, -1.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) # GRI # Reaction 135 reaction('C2H + O <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 136 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # GRI # Reaction 137 reaction('C2H + O2 <=> HCO + CO', [5.000000e+13, 0.0, 1500.0]) # GRI # Reaction 138 reaction('C2H + H2 <=> H + C2H2', [4.900000e+05, 2.5, 560.0]) # GRI # Reactions of C2O # Reaction 139 reaction('C2O + H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 140 reaction('C2O + O <=> CO + CO', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 141 reaction('C2O + OH <=> CO + CO + H', [2.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 142 reaction('C2O + O2 <=> CO + CO + O', [2.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reactions of HCCO # Reaction 143 reaction('HCCO + H <=> CH2* + CO', [1.000000e+14, 0.0, 0.0]) # GRI # Reaction 144 reaction('HCCO + O <=> H + CO + CO', [1.000000e+14, 0.0, 0.0]) # GRI # Reaction 145 reaction('HCCO + O2 <=> OH + 2 CO', [1.600000e+12, 0.0, 854.0]) # GRI # Reaction 146 reaction('HCCO + CH <=> C2H2 + CO', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 147 reaction('HCCO + CH2 <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # GRI # Reaction 148 reaction('HCCO + HCCO <=> C2H2 + CO + CO', [1.000000e+13, 0.0, 0.0]) # GRI # Reaction 149 reaction('HCCO + OH <=> C2O + H2O', [3.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reactions of C2H2 # Reaction 150 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[8.000000e+14, -0.52, 50750.0], kf0=[2.450000e+15, -0.64, 49700.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:2.5 CO2:2.0 C2H2:2.5 C2H6:3.0 H2:2.0') # 99LAS/WAN # Reaction 151 falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)', kf=[3.860000e+08, 1.62, 37048.2], kf0=[2.565000e+27, -3.4, 35798.72], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0 AR:0.7', falloff=Troe(A=1.9816, T3=5383.7, T1=4.2932, T2=-0.0795)) # 96KNY/SLA # Reaction 152 reaction('C2H2 + O <=> C2H + OH', [4.600000e+19, -1.41, 28950.0]) # GRI # Reaction 153 reaction('C2H2 + O <=> CH2 + CO', [4.080000e+06, 2.0, 1900.0]) # GRI (0.2 branching ratio) # Reaction 154 reaction('C2H2 + O <=> HCCO + H', [1.632000e+07, 2.0, 1900.0]) # GRI (0.8 branching ratio) # Reaction 155 reaction('C2H2 + OH <=> CH2CO + H', [2.180000e-04, 4.5, -1000.0]) # GRI # Reaction 156 reaction('C2H2 + OH <=> HCCOH + H', [5.040000e+05, 2.3, 13500.0]) # GRI # Reaction 157 reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.0]) # GRI # Reaction 158 reaction('C2H2 + OH <=> CH3 + CO', [4.830000e-04, 4.0, -2000.0]) # GRI # Reaction 159 reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) # Estimated # Reaction 160 reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) # 88BOH/TEM; 86FRA/BHA # Reaction 161 reaction('C2H2 + CH2* <=> C3H3 + H', [2.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 162 reaction('C2H2 + C2H <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) # 91SHI/MIC, 92KOS/FUK, 93FAR/MOR # Reaction 163 falloff_reaction('C2H2 + C2H (+ M) <=> nC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:2.5 CO2:2.0 C2H2:2.5 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 164 falloff_reaction('C2H2 + C2H (+ M) <=> iC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:2.5 CO2:2.0 C2H2:2.5 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 165 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) # 89MIL/BOW; 83HOM/WEL # C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm # Reaction 166 reaction('C2H2 + CH3 <=> pC3H4 + H', [2.560000e+09, 1.1, 13644.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm # Reaction 167 reaction('C2H2 + CH3 <=> aC3H4 + H', [5.140000e+09, 0.86, 22153.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 168 reaction('C2H2 + CH3 <=> CH3CCH2', [4.990000e+22, -4.39, 18850.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 169 reaction('C2H2 + CH3 <=> CH3CHCH', [3.200000e+35, -7.76, 13300.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm # C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 170 reaction('C2H2 + CH3 <=> aC3H5', [2.680000e+53, -12.82, 35730.0]) # 99DAV/LAW RRKM 1 atm # C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm # C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm # Reactions of Vinylidene # Reaction 171 reaction('H2CC + H <=> C2H2 + H', [1.000000e+14, 0.0, 0.0]) # Estimated # Reaction 172 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # Estimated # Reaction 173 reaction('H2CC + O2 <=> HCO + HCO', [1.000000e+13, 0.0, 0.0]) # 99LAS/WAN # Reaction 174 falloff_reaction('H2CC + C2H2 (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.055, -2400.0], kf0=[1.400000e+60, -12.599, 7417.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # 99LAS/WAN # Reaction 175 reaction('H2CC + C2H4 <=> C4H6', [1.000000e+12, 0.0, 0.0]) # Estimated # Reactions of CH2CO/HCCOH # Reaction 176 falloff_reaction('CH2CO + H (+ M) <=> CH2CHO (+ M)', kf=[3.300000e+14, -0.06, 8500.0], kf0=[3.800000e+41, -7.64, 11900.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0 AR:0.7', falloff=Troe(A=0.337, T3=1707.0, T1=3200.0, T2=4131.0)) # calculated RRKM # Reaction 177 reaction('CH2CO + H <=> HCCO + H2', [5.000000e+13, 0.0, 8000.0]) # GRI # Reaction 178 reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2690.0]) # calculated RRKM # Reaction 179 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # GRI # Reaction 180 reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) # GRI # Reaction 181 reaction('CH2CO + OH <=> HCCO + H2O', [7.500000e+12, 0.0, 2000.0]) # GRI # Reaction 182 reaction('HCCOH + H <=> CH2CO + H', [1.000000e+13, 0.0, 0.0]) # GRI # Reactions of C2H3 # Reaction 183 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0 AR:0.7', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # GRI1.2 # Reaction 184 reaction('C2H3 + H <=> C2H2 + H2', [9.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 185 reaction('C2H3 + H <=> H2CC + H2', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 186 reaction('C2H3 + O <=> CH2CO + H', [4.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 187 reaction('C2H3 + O <=> CH3 + CO', [4.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 188 reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 189 reaction('C2H3 + O2 <=> C2H2 + HO2', [1.340000e+06, 1.61, -383.4]) # 96MEB/DIA # Reaction 190 reaction('C2H3 + O2 <=> CH2CHO + O', [3.000000e+11, 0.29, 11.0]) # 96MEB/DIA # Reaction 191 reaction('C2H3 + O2 <=> HCO + CH2O', [4.600000e+16, -1.39, 1010.0]) # 96MEB/DIA # Reaction 192 reaction('C2H3 + HO2 <=> CH2CHO + OH', [1.000000e+13, 0.0, 0.0]) # Estimated # Reaction 193 reaction('C2H3 + H2O2 <=> C2H4 + HO2', [1.210000e+10, 0.0, -596.0]) # 86TSA/HAM # Reaction 194 reaction('C2H3 + HCO <=> C2H4 + CO', [9.033000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 195 reaction('C2H3 + HCO <=> C2H3CHO', [1.800000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 196 reaction('C2H3 + CH3 <=> C2H2 + CH4', [3.920000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 197 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9769.8], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0 AR:0.7', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) # 86TSA/HAM # Reaction 198 reaction('C2H3 + CH3 <=> aC3H5 + H', [1.500000e+24, -2.83, 18618.0]) # 86TSA/HAM # C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 0.013 atm RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 0.026 atm RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 0.118 atm RRKM WAN/FRE # Reaction 199 reaction('C2H3 + C2H2 <=> C4H4 + H', [2.000000e+18, -1.68, 10600.0]) # 1 atm RRKM WAN/FRE # C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 10 atm RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 0.013 atm RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 0.026 atm RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 0.118 atm RRKM WAN/FRE # Reaction 200 reaction('C2H3 + C2H2 <=> nC4H5', [9.300000e+38, -8.76, 12000.0]) # 1 atm RRKM WAN/FRE # C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 10 atm RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 0.013 atm RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 0.026 atm RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 0.118 atm RRKM WAN/FRE # Reaction 201 reaction('C2H3 + C2H2 <=> iC4H5', [1.600000e+46, -10.98, 18600.0]) # 1 atm RRKM WAN/FRE # C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 10 atm RRKM WAN/FRE # C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 0.026 atm WAN/FRE # C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 0.118 atm WAN/FRE # Reaction 202 reaction('C2H3 + C2H3 <=> C4H6', [1.500000e+42, -8.84, 12483.0]) # RRKM 1 atm WAN/FRE # C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 0.026 atm WAN/FRE # C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 0.118 atm WAN/FRE # Reaction 203 reaction('C2H3 + C2H3 <=> iC4H5 + H', [1.200000e+22, -2.44, 13654.0]) # RRKM 1 atm WAN/FRE # C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 0.026 atm WAN/FRE # C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 0.118 atm WAN/FRE # Reaction 204 reaction('C2H3 + C2H3 <=> nC4H5 + H', [2.400000e+20, -2.04, 15361.0]) # RRKM 1 atm WAN/FRE # Reaction 205 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # NIST DB # Reactions of CH2CHO # CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm # CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm # Reaction 206 reaction('CH2CHO <=> CH3 + CO', [7.800000e+41, -9.147, 46900.0]) # RRKM 1 atm # CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm # Reaction 207 falloff_reaction('CH2CHO + H (+ M) <=> CH3CHO (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[5.200000e+39, -7.297, 4700.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.55, T3=8900.0, T1=4350.0, T2=7244.0)) # Calculated RRKM # Reaction 208 reaction('CH2CHO + H <=> CH3CO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 209 reaction('CH2CHO + H <=> CH3 + HCO', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 210 reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 4000.0]) # 82MIL/MIT # Reaction 211 reaction('CH2CHO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 4000.0]) # 82MIL/MIT # Reaction 212 reaction('CH2CHO + OH <=> CH2CO + H2O', [1.000000e+13, 0.0, 2000.0]) # 82MIL/MIT # Reaction 213 reaction('CH2CHO + O2 <=> CH2CO + HO2', [1.400000e+11, 0.0, 0.0]) # 92BAU/COB # Reaction 214 reaction('CH2CHO + O2 <=> CH2O + CO + OH', [1.800000e+10, 0.0, 0.0]) # 92BAU/COB # Reactions of CH3CO # Reaction 215 falloff_reaction('CH3 + CO (+ M) <=> CH3CO (+ M)', kf=[4.850000e+07, 1.65, 6150.0], kf0=[7.800000e+30, -5.395, 8600.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0 AR:0.7', falloff=Troe(A=0.258, T3=598.0, T1=21002.0, T2=1773.0)) # kinf, RRKM # Reaction 216 falloff_reaction('CH3CO + H (+ M) <=> CH3CHO (+ M)', kf=[9.600000e+13, 0.0, 0.0], kf0=[3.850000e+44, -8.569, 5500.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=2900.0, T1=2900.0, T2=5132.0)) # 86TSA/HAM # Reaction 217 reaction('CH3CO + H <=> CH3 + HCO', [9.600000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 218 reaction('CH3CO + O <=> CH2CO + OH', [3.900000e+13, 0.0, 0.0]) # 92BAU/COB # Reaction 219 reaction('CH3CO + O <=> CH3 + CO2', [1.500000e+14, 0.0, 0.0]) # 86TSA/HAM; 92BAU/COB # Reaction 220 reaction('CH3CO + OH <=> CH2CO + H2O', [1.200000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 221 reaction('CH3CO + OH <=> CH3 + CO + OH', [3.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 222 reaction('CH3CO + HO2 <=> CH3 + CO2 + OH', [3.000000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 223 reaction('CH3CO + H2O2 <=> CH3CHO + HO2', [1.800000e+11, 0.0, 8226.0]) # 86TSA/HAM # Reactions of CH3CHO # Reaction 224 falloff_reaction('CH3 + HCO (+ M) <=> CH3CHO (+ M)', kf=[1.800000e+13, 0.0, 0.0], kf0=[2.200000e+48, -9.588, 5100.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 C2H4:3.0 CO2:2.0 C2H2:3.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.6173, T3=13.076, T1=2078.0, T2=5093.0)) # TS1, RRKM # Reaction 225 reaction('CH3CHO + H <=> CH3CO + H2', [4.100000e+09, 1.16, 2400.0]) # 92BAU/COB # Reaction 226 reaction('CH3CHO + H <=> CH4 + HCO', [5.000000e+10, 0.0, 0.0]) # 67LAM/CHR # Reaction 227 reaction('CH3CHO + O <=> CH3CO + OH', [5.800000e+12, 0.0, 1800.0]) # 92BAU/COB # Reaction 228 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.350000e+10, 0.73, -1110.0]) # 92BAU/COB # Reaction 229 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [2.000000e-06, 5.6, 2460.0]) # 92BAU/COB # Reaction 230 reaction('CH3CHO + HCO <=> CO + HCO + CH4', [8.000000e+12, 0.0, 10400.0]) # NIST DB # Reaction 231 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.000000e+13, 0.0, 39100.0]) # 92BAU/COB # Reactions of CH2OCH2 (ethylene oxide) # Reaction 232 reaction('CH2OCH2 <=> CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 233 reaction('CH2OCH2 <=> CH3CHO', [7.260000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 234 reaction('CH2OCH2 <=> CH4 + CO', [1.210000e+13, 0.0, 57200.0]) # 83LIF/BEN # Reaction 235 reaction('CH2OCH2 + H <=> CH2OCH + H2', [2.000000e+13, 0.0, 8300.0]) # 83LIF/BEN # Reaction 236 reaction('CH2OCH2 + H <=> C2H3 + H2O', [5.000000e+09, 0.0, 5000.0]) # 83LIF/BEN # Reaction 237 reaction('CH2OCH2 + H <=> C2H4 + OH', [9.510000e+10, 0.0, 5000.0]) # 83LIF/BEN # Reaction 238 reaction('CH2OCH2 + O <=> CH2OCH + OH', [1.910000e+12, 0.0, 5250.0]) # 78BOG/HAN # Reaction 239 reaction('CH2OCH2 + OH <=> CH2OCH + H2O', [1.780000e+13, 0.0, 3610.0]) # 84BOL/KEE # Reaction 240 reaction('CH2OCH2 + CH3 <=> CH2OCH + CH4', [1.070000e+12, 0.0, 11830.0]) # 84BOL/KEE # Reactions of CH2OCH # Reaction 241 three_body_reaction('CH2OCH + M <=> CH3 + CO + M', [3.160000e+14, 0.0, 12000.0]) # 84BOL/KEE # Reaction 242 three_body_reaction('CH2OCH + M <=> CH2CHO + M', [5.000000e+09, 0.0, 0.0]) # 96WUR/McG # Reaction 243 three_body_reaction('CH2OCH + M <=> CH2CO + H + M', [3.000000e+13, 0.0, 8000.0]) # 83LIF/BEN # Reactions of C2H4 # C2H4(+M) = H2+H2CC(+M) 8.000E+12 0.440 88770.00 !GRI### # LOW / 7.000E+50 -9.310 99860.00 / # TROE / 0.7345 180.0 1035.00 5417.0 / # Reaction 244 three_body_reaction('C2H4 + M <=> H2 + H2CC + M', [7.860000e+14, 0.0, 54245.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0') # 10PIL/DAV # Reaction 245 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[1.367000e+09, 1.463, 1355.0], kf0=[2.027000e+39, -6.642, 5769.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-0.569, T3=299.0, T1=9147.0, T2=-152.4)) # 04-MIL-KLI # Reaction 246 reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.9, 12950.0]) # 96KNY/BEN # Reaction 247 reaction('C2H4 + O <=> C2H3 + OH', [1.510000e+07, 1.9, 3740.0]) # 87MAH/MAR # Reaction 248 reaction('C2H4 + O <=> CH3 + HCO', [1.920000e+07, 1.83, 220.0]) # 87MAH/MAR # Reaction 249 reaction('C2H4 + O <=> CH2 + CH2O', [3.840000e+05, 1.83, 220.0]) # 87MAH/MAR # Reaction 250 reaction('C2H4 + OH <=> C2H3 + H2O', [3.600000e+06, 2.0, 2500.0]) # 88LIU/MUL1 # Reaction 251 reaction('C2H4 + HCO <=> C2H5 + CO', [1.000000e+07, 2.0, 8000.0]) # Estimated # Reaction 252 reaction('C2H4 + CH <=> aC3H4 + H', [3.000000e+13, 0.0, 0.0]) # Estimated # Reaction 253 reaction('C2H4 + CH <=> pC3H4 + H', [3.000000e+13, 0.0, 0.0]) # Estimated # Reaction 254 reaction('C2H4 + CH2 <=> aC3H5 + H', [2.000000e+13, 0.0, 6000.0]) # Estimated # Reaction 255 reaction('C2H4 + CH2* <=> H2CC + CH4', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 256 reaction('C2H4 + CH2* <=> aC3H5 + H', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 257 reaction('C2H4 + CH3 <=> C2H3 + CH4', [2.270000e+05, 2.0, 9200.0]) # GRI # Reaction 258 reaction('C2H4 + CH3 <=> nC3H7', [3.300000e+11, 0.0, 7700.0]) # KP # Reaction 259 reaction('C2H4 + C2H <=> C4H4 + H', [1.200000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 260 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 60800.0]) # 86TSA/HAM # C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf # C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm # Reaction 261 reaction('C2H4 + C2H3 <=> C4H7', [7.930000e+38, -8.47, 14220.0]) # 97WAN/FRE RRKM 1 atm # C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm # Reaction 262 reaction('C2H4 + HO2 <=> CH2OCH2 + OH', [2.820000e+12, 0.0, 17100.0]) # 92BAU/COB # Reactions of C2H5 # Reaction 263 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) # GRI # Reaction 264 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # GRI # Reaction 265 reaction('C2H5 + O <=> CH3 + CH2O', [1.604000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 266 reaction('C2H5 + O <=> CH3CHO + H', [8.020000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 267 reaction('C2H5 + O2 <=> C2H4 + HO2', [2.000000e+10, 0.0, 0.0]) # 90BOZ/DEA # Reaction 268 reaction('C2H5 + HO2 <=> C2H6 + O2', [3.000000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 269 reaction('C2H5 + HO2 <=> C2H4 + H2O2', [3.000000e+11, 0.0, 0.0]) # 86TSA/HAM # Reaction 270 reaction('C2H5 + HO2 <=> CH3 + CH2O + OH', [2.400000e+13, 0.0, 0.0]) # 86TSA/HAM # Reaction 271 reaction('C2H5 + H2O2 <=> C2H6 + HO2', [8.700000e+09, 0.0, 974.0]) # 86TSA/HAM # Reaction 272 falloff_reaction('C2H5 + CH3 (+ M) <=> C3H8 (+ M)', kf=[4.900000e+14, -0.5, 0.0], kf0=[6.800000e+61, -13.42, 6000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1433.9, T2=5328.8)) # 88TSA # Reaction 273 falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H81 (+ M)', kf=[1.500000e+13, 0.0, 0.0], kf0=[1.550000e+56, -11.79, 8984.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) # 86TSA/HAM # C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm # Reaction 274 reaction('C2H5 + C2H3 <=> aC3H5 + CH3', [3.900000e+32, -5.22, 19747.0]) # 86TSA/HAM RRKM 1 atm # C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm # Reactions of C2H6 # Reaction 275 reaction('C2H6 + H <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) # GRI # Reaction 276 reaction('C2H6 + O <=> C2H5 + OH', [8.980000e+07, 1.92, 5690.0]) # GRI # Reaction 277 reaction('C2H6 + OH <=> C2H5 + H2O', [3.540000e+06, 2.12, 870.0]) # GRI # Reaction 278 reaction('C2H6 + CH2* <=> C2H5 + CH3', [4.000000e+13, 0.0, -550.0]) # GRI # Reaction 279 reaction('C2H6 + CH3 <=> C2H5 + CH4', [6.140000e+06, 1.74, 10450.0]) # GRI # Reactions of C3H2 # C2H2 + CH = C3H2 + H 3.00E+13 0.0 0. # C3H2 + O = C2H2 + CO 6.80E+13 0.0 0. # C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0. # C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000. # C3H2 + CH = C4H2 + H 5.00E+13 0.0 0. # C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0. # C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0. # C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0. # C3H2 + H = C3H3 1.00E+13 0.0 0. # C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000. # C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0. # C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720. # C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0. # Reactions of C3H3 # Reaction 280 reaction('C3H3 + H <=> pC3H4', [1.500000e+13, 0.0, 0.0]) # Estimated # Reaction 281 reaction('C3H3 + H <=> aC3H4', [2.500000e+12, 0.0, 0.0]) # Estimated # Reaction 282 reaction('C3H3 + O <=> CH2O + C2H', [2.000000e+13, 0.0, 0.0]) # 89MIL/BOW # Reaction 283 reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.0]) # 88SLA/GUT # Reaction 284 reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # Estimated # Reaction 285 reaction('C3H3 + HO2 <=> aC3H4 + O2', [3.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 286 reaction('C3H3 + HO2 <=> pC3H4 + O2', [2.500000e+12, 0.0, 0.0]) # 99DAV/LAW # Reaction 287 reaction('C3H3 + HCO <=> aC3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 288 reaction('C3H3 + HCO <=> pC3H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 289 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # Estimated # Reaction 290 reaction('C3H3 + CH <=> iC4H3 + H', [5.000000e+13, 0.0, 0.0]) # Estimated # Reaction 291 reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # 92MIL/MEL # Reaction 292 falloff_reaction('C3H3 + CH3 (+ M) <=> C4H612 (+ M)', kf=[1.500000e+12, 0.0, 0.0], kf0=[2.600000e+57, -11.94, 9770.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=9769.8)) # 97WAN/FRE # Reaction 293 reaction('C3H3 + C2H2 <=> C5H5', [6.870000e+55, -12.5, 42025.0]) # 99MOS/LIN # Reaction 294 reaction('C3H3 + C3H3 => C6H5 + H', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 295 reaction('C3H3 + C3H3 => C6H6', [2.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 296 reaction('C3H3 + C4H4 <=> C6H5CH2', [6.530000e+05, 1.28, -4611.0]) # 97JON/BAC # Reaction 297 reaction('C3H3 + C4H6 <=> C6H5CH3 + H', [6.530000e+05, 1.28, -4611.0]) # = C3H3+C4H4 # Reactions of aC3H4 # Reaction 298 reaction('aC3H4 + H <=> C3H3 + H2', [1.300000e+06, 2.0, 5500.0]) # 99DAV/LAW # aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 299 reaction('aC3H4 + H <=> CH3CHCH', [5.400000e+29, -6.09, 16300.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm # aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 300 reaction('aC3H4 + H <=> CH3CCH2', [9.460000e+42, -9.43, 11190.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm # aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm # aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm # Reaction 301 reaction('aC3H4 + H <=> aC3H5', [1.520000e+59, -13.54, 26949.0]) # 99DAV/LAW RRKM 1 atm # aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm # aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm # Reaction 302 reaction('aC3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # 98DAV/LAW # Reaction 303 reaction('aC3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) # 97WAN/FRE # Reaction 304 reaction('aC3H4 + CH3 <=> C3H3 + CH4', [1.300000e+12, 0.0, 7700.0]) # 87WU/KER # Reaction 305 reaction('aC3H4 + CH3 <=> iC4H7', [2.000000e+11, 0.0, 7500.0]) # PW P # Reaction 306 reaction('aC3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reactions of pC3H4 # pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf # pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm # pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm # Reaction 307 reaction('pC3H4 <=> cC3H4', [1.200000e+44, -9.92, 69250.0]) # 99DAV/LAW RRKM 1 atm # pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm # pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm # pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm # pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm # pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm # pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm # Reaction 308 reaction('pC3H4 <=> aC3H4', [5.150000e+60, -13.93, 91117.0]) # 99DAV/LAW RRKM 1 atm # pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm # pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm # pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm # pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm # Reaction 309 reaction('pC3H4 + H <=> aC3H4 + H', [6.270000e+17, -0.91, 10079.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 310 reaction('pC3H4 + H <=> CH3CCH2', [1.660000e+47, -10.58, 13690.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm # Reaction 311 reaction('pC3H4 + H <=> CH3CHCH', [5.500000e+28, -5.74, 4300.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm # pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm # Reaction 312 reaction('pC3H4 + H <=> aC3H5', [4.910000e+60, -14.37, 31644.0]) # 99DAV/LAW RRKM 1 atm # pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm # pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm # Reaction 313 reaction('pC3H4 + H <=> C3H3 + H2', [1.300000e+06, 2.0, 5500.0]) # 97WAN/FRE # Reaction 314 reaction('pC3H4 + C3H3 <=> aC3H4 + C3H3', [6.140000e+06, 1.74, 10450.0]) # Estimated # Reaction 315 reaction('pC3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # 96ADU/BLU# # Reaction 316 reaction('pC3H4 + O <=> C2H4 + CO', [1.000000e+13, 0.0, 2250.0]) # 96ADU/BLU# # Reaction 317 reaction('pC3H4 + OH <=> C3H3 + H2O', [1.000000e+06, 2.0, 100.0]) # 98DAV/LAW # Reaction 318 reaction('pC3H4 + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # Estimated # Reaction 319 reaction('pC3H4 + CH3 <=> C3H3 + CH4', [1.800000e+12, 0.0, 7700.0]) # 87WU/KER # Reactions of cC3H4 # cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf # cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm # cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm # Reaction 320 reaction('cC3H4 <=> aC3H4', [4.890000e+41, -9.17, 49594.0]) # 99DAV/LAW RRKM 1 atm # cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm # cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm # cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm # cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm # Reactions of allyl # Reaction 321 falloff_reaction('aC3H5 + H (+ M) <=> C3H6 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # 91TSA # Reaction 322 reaction('aC3H5 + H <=> aC3H4 + H2', [1.800000e+13, 0.0, 0.0]) # 91TSA # Reaction 323 reaction('aC3H5 + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # 91TSA # aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm # Reaction 324 reaction('aC3H5 + OH <=> C2H3CHO + H + H', [4.200000e+32, -5.16, 30126.0]) # 91TSA RRKM 1 atm # aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm # Reaction 325 reaction('aC3H5 + OH <=> aC3H4 + H2O', [6.000000e+12, 0.0, 0.0]) # 91TSA # Reaction 326 reaction('aC3H5 + O2 <=> aC3H4 + HO2', [4.990000e+15, -1.4, 22428.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm # Reaction 327 reaction('aC3H5 + O2 <=> CH3CO + CH2O', [1.190000e+15, -1.01, 20128.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm # Reaction 328 reaction('aC3H5 + O2 <=> C2H3CHO + OH', [1.820000e+13, -0.41, 22859.0]) # 93BOZ/DEA RRKM 1 atm # aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm # Reaction 329 reaction('aC3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) # 92BAU/COB # Reaction 330 reaction('aC3H5 + HO2 <=> OH + C2H3 + CH2O', [6.600000e+12, 0.0, 0.0]) # 92BAU/COB # Reaction 331 reaction('aC3H5 + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # 91TSA # Reaction 332 falloff_reaction('aC3H5 + CH3 (+ M) <=> C4H81 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # 91TSA # Reaction 333 reaction('aC3H5 + CH3 <=> aC3H4 + CH4', [3.000000e+12, -0.32, -131.0]) # 91TSA ! # aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm # Reaction 334 reaction('aC3H5 <=> CH3CCH2', [7.060000e+56, -14.08, 75868.0]) # 99DAV/LAW RRKM 1 atm # aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm # aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm # aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm # aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm # aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm # Reaction 335 reaction('aC3H5 <=> CH3CHCH', [5.000000e+51, -13.02, 73300.0]) # 99DAV/LAW RRKM 1 atm # aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm # aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm # aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA # Reaction 336 reaction('aC3H5 + C2H2 <=> lC5H7', [8.380000e+30, -6.242, 12824.0]) # 90DEAN # Reactions of CH3CCH2 # CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm # Reaction 337 reaction('CH3CCH2 <=> CH3CHCH', [1.500000e+48, -12.71, 53900.0]) # 99DAV/LAW RRKM 1 atm # CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm # CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm # Reaction 338 reaction('CH3CCH2 + H <=> pC3H4 + H2', [3.340000e+12, 0.0, 0.0]) # 99DAV/LAW # Reaction 339 reaction('CH3CCH2 + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 340 reaction('CH3CCH2 + OH <=> CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 341 reaction('CH3CCH2 + O2 <=> CH3CO + CH2O', [1.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 342 reaction('CH3CCH2 + HO2 <=> CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # Estimated # Reaction 343 reaction('CH3CCH2 + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 344 reaction('CH3CCH2 + CH3 <=> pC3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # 99DAV/LAW # Reaction 345 reaction('CH3CCH2 + CH3 <=> iC4H8', [2.000000e+13, 0.0, 0.0]) # PW P # Reactions of CH3CHCH # Reaction 346 reaction('CH3CHCH + H <=> pC3H4 + H2', [3.340000e+12, 0.0, 0.0]) # = CH3CCH2+H # Reaction 347 reaction('CH3CHCH + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) # Estimated # Reaction 348 reaction('CH3CHCH + OH <=> C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) # Estimated # Reaction 349 reaction('CH3CHCH + O2 <=> CH3CHO + HCO', [1.000000e+11, 0.0, 0.0]) # = CH3CCH2+O2 # Reaction 350 reaction('CH3CHCH + HO2 <=> C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # = CH3CCH2+HO2 # Reaction 351 reaction('CH3CHCH + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # = CH3CCH2+HCO # Reaction 352 reaction('CH3CHCH + CH3 <=> pC3H4 + CH4', [1.000000e+11, 0.0, 0.0]) # = CH3CCH2+CH3 # Reactions of C3H6 # Reaction 353 falloff_reaction('C3H6 + H (+ M) <=> nC3H7 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48097.0)) # 91TSA # Reaction 354 falloff_reaction('C3H6 + H (+ M) <=> iC3H7 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.3)) # 91TSA # C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm # Reaction 355 reaction('C3H6 + H <=> C2H4 + CH3', [8.000000e+21, -2.39, 11180.0]) # 91TSA RRKM 1 atm # C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm # Reaction 356 reaction('C3H6 + H <=> aC3H5 + H2', [1.730000e+05, 2.5, 2490.0]) # 91TSA # Reaction 357 reaction('C3H6 + H <=> CH3CCH2 + H2', [4.000000e+05, 2.5, 9790.0]) # 91TSA # Reaction 358 reaction('C3H6 + H <=> CH3CHCH + H2', [8.040000e+05, 2.5, 12283.0]) # 91TSA # Reaction 359 reaction('C3H6 + O <=> CH2CO + CH3 + H', [8.000000e+07, 1.65, 327.0]) # 91TSA # Reaction 360 reaction('C3H6 + O <=> C2H3CHO + H + H', [4.000000e+07, 1.65, 327.0]) # 91TSA # Reaction 361 reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.0]) # 91TSA # Reaction 362 reaction('C3H6 + O <=> aC3H5 + OH', [1.800000e+11, 0.7, 5880.0]) # 91TSA # Reaction 363 reaction('C3H6 + O <=> CH3CCH2 + OH', [6.000000e+10, 0.7, 7630.0]) # 91TSA # Reaction 364 reaction('C3H6 + O <=> CH3CHCH + OH', [1.210000e+11, 0.7, 8960.0]) # 91TSA # Reaction 365 reaction('C3H6 + OH <=> aC3H5 + H2O', [3.100000e+06, 2.0, -298.0]) # 91TSA # Reaction 366 reaction('C3H6 + OH <=> CH3CCH2 + H2O', [1.100000e+06, 2.0, 1450.0]) # 91TSA # Reaction 367 reaction('C3H6 + OH <=> CH3CHCH + H2O', [2.140000e+06, 2.0, 2778.0]) # 91TSA # Reaction 368 reaction('C3H6 + HO2 <=> aC3H5 + H2O2', [7.130000e+03, 2.77, 14913.0]) # 10HW EVAL = C3H8+HO2 # Reaction 369 reaction('C3H6 + CH3 <=> aC3H5 + CH4', [2.200000e+00, 3.5, 5675.0]) # 91TSA # Reaction 370 reaction('C3H6 + CH3 <=> CH3CCH2 + CH4', [8.400000e-01, 3.5, 11660.0]) # 91TSA # Reaction 371 reaction('C3H6 + CH3 <=> CH3CHCH + CH4', [1.350000e+00, 3.5, 12848.0]) # 91TSA # Reaction 372 reaction('C3H6 + C2H3 <=> C4H6 + CH3', [7.230000e+11, 0.0, 5000.0]) # 91TSA # Reaction 373 reaction('C3H6 + HO2 <=> CH3CHOCH2 + OH', [1.090000e+12, 0.0, 14200.0]) # 85BAL/HIS # Reactions of C2H3CHO # Reaction 374 reaction('C2H3CHO + H <=> C2H4 + HCO', [1.080000e+11, 0.454, 5820.0]) # = C2H4+H # Reaction 375 reaction('C2H3CHO + O <=> C2H3 + OH + CO', [3.000000e+13, 0.0, 3540.0]) # = CH2O+O # Reaction 376 reaction('C2H3CHO + O <=> CH2O + CH2CO', [1.900000e+07, 1.8, 220.0]) # = C2H4+O # Reaction 377 reaction('C2H3CHO + OH <=> C2H3 + H2O + CO', [3.430000e+09, 1.18, -447.0]) # = CH2O+OH # Reaction 378 reaction('C2H3CHO + CH3 <=> CH2CHCO + CH4', [2.000000e+13, 0.0, 11000.0]) # Estimated # Reaction 379 reaction('C2H3CHO + C2H3 <=> C4H6 + HCO', [2.800000e+21, -2.44, 14720.0]) # = C2H4+C2H3 # Reactions of CH2CHCO # Reaction 380 reaction('CH2CHCO <=> C2H3 + CO', [1.000000e+14, 0.0, 27000.0]) # Estimated # Reaction 381 reaction('CH2CHCO + H <=> C2H3CHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of CH3CHOCH2 # Reaction 382 reaction('CH3CHOCH2 <=> CH3CH2CHO', [1.840000e+14, 0.0, 58500.0]) # 77FLO # Reaction 383 reaction('CH3CHOCH2 <=> C2H5 + HCO', [2.450000e+13, 0.0, 58500.0]) # 94LIF/TAM # Reaction 384 reaction('CH3CHOCH2 <=> CH3 + CH2CHO', [2.450000e+13, 0.0, 58800.0]) # 94LIF/TAM # Reaction 385 reaction('CH3CHOCH2 <=> CH3COCH3', [1.010000e+14, 0.0, 59900.0]) # 77FLO # Reaction 386 reaction('CH3CHOCH2 <=> CH3 + CH3CO', [4.540000e+13, 0.0, 59900.0]) # 94LIF/TAM # Reactions of iC3H7 # Reaction 387 falloff_reaction('iC3H7 + H (+ M) <=> C3H8 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # 88TSA # iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm # Reaction 388 reaction('iC3H7 + H <=> CH3 + C2H5', [1.400000e+28, -3.94, 15916.0]) # 88TSA RRKM 1 atm # iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm # Reaction 389 reaction('iC3H7 + H <=> C3H6 + H2', [3.200000e+12, 0.0, 0.0]) # 88TSA # Reaction 390 reaction('iC3H7 + O <=> CH3CHO + CH3', [9.600000e+13, 0.0, 0.0]) # 88TSA # Reaction 391 reaction('iC3H7 + OH <=> C3H6 + H2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 392 reaction('iC3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) # 88TSA # Reaction 393 reaction('iC3H7 + HO2 <=> CH3CHO + CH3 + OH', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 394 reaction('iC3H7 + HCO <=> C3H8 + CO', [1.200000e+14, 0.0, 0.0]) # 88TSA # Reaction 395 reaction('iC3H7 + CH3 <=> CH4 + C3H6', [2.200000e+14, -0.68, 0.0]) # 88TSA # Reactions of nC3H7 # Reaction 396 falloff_reaction('nC3H7 + H (+ M) <=> C3H8 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # 88TSA # nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm # Reaction 397 reaction('nC3H7 + H <=> C2H5 + CH3', [3.700000e+24, -2.92, 12505.0]) # 88TSA RRKM 1 atm # nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm # Reaction 398 reaction('nC3H7 + H <=> C3H6 + H2', [1.800000e+12, 0.0, 0.0]) # 88TSA # Reaction 399 reaction('nC3H7 + O <=> C2H5 + CH2O', [9.600000e+13, 0.0, 0.0]) # 88TSA # Reaction 400 reaction('nC3H7 + OH <=> C3H6 + H2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 401 reaction('nC3H7 + O2 <=> C3H6 + HO2', [9.000000e+10, 0.0, 0.0]) # 88TSA # Reaction 402 reaction('nC3H7 + HO2 <=> C2H5 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # 88TSA # Reaction 403 reaction('nC3H7 + HCO <=> C3H8 + CO', [6.000000e+13, 0.0, 0.0]) # 88TSA # Reaction 404 reaction('nC3H7 + CH3 <=> CH4 + C3H6', [1.100000e+13, 0.0, 0.0]) # 88TSA # Reactions of C3H8 # Reaction 405 reaction('C3H8 + H <=> H2 + nC3H7', [1.300000e+06, 2.54, 6756.0]) # 88TSA # Reaction 406 reaction('C3H8 + H <=> H2 + iC3H7', [1.300000e+06, 2.4, 4471.0]) # 88TSA # Reaction 407 reaction('C3H8 + O <=> nC3H7 + OH', [1.900000e+05, 2.68, 3716.0]) # 88TSA # Reaction 408 reaction('C3H8 + O <=> iC3H7 + OH', [4.760000e+04, 2.71, 2106.0]) # 88TSA # Reaction 409 reaction('C3H8 + OH <=> nC3H7 + H2O', [1.400000e+03, 2.66, 527.0]) # 88TSA # Reaction 410 reaction('C3H8 + OH <=> iC3H7 + H2O', [2.700000e+04, 2.39, 393.0]) # 88TSA # Reaction 411 reaction('C3H8 + O2 <=> nC3H7 + HO2', [4.000000e+13, 0.0, 50930.0]) # 88TSA # Reaction 412 reaction('C3H8 + O2 <=> iC3H7 + HO2', [4.000000e+13, 0.0, 47590.0]) # 88TSA # Reaction 413 reaction('C3H8 + HO2 <=> nC3H7 + H2O2', [6.110000e+04, 2.65, 17496.0]) # 10HW Eval. # Reaction 414 reaction('C3H8 + HO2 <=> iC3H7 + H2O2', [7.130000e+03, 2.77, 14913.0]) # 10HW Eval. # Reaction 415 reaction('C3H8 + CH3 <=> CH4 + nC3H7', [9.030000e-01, 3.65, 7153.0]) # 88TSA # Reaction 416 reaction('C3H8 + CH3 <=> CH4 + iC3H7', [1.510000e+00, 3.46, 5480.0]) # 88TSA # Reactions of C4H2 # C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 0.026 atm RRKM WAN/FRE # C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 0.118 atm RRKM WAN/FRE # Reaction 417 reaction('C4H2 + H <=> nC4H3', [1.100000e+42, -8.72, 15300.0]) # 1 atm RRKM WAN/FRE # C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 0.026 atm RRKM WAN/FRE # C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 0.118 atm RRKM WAN/FRE # Reaction 418 reaction('C4H2 + H <=> iC4H3', [1.100000e+30, -4.92, 10800.0]) # 1 atm RRKM WAN/FRE # Reaction 419 reaction('C4H2 + OH <=> H2C4O + H', [6.600000e+12, 0.0, -410.0]) # 84PER # Reaction 420 reaction('C4H2 + C2H <=> C6H2 + H', [9.600000e+13, 0.0, 0.0]) # = C2H2 + C2H # C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 0.026 atm RRKM WAN/FRE # C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 0.118 atm RRKM WAN/FRE # Reaction 421 reaction('C4H2 + C2H <=> C6H3', [4.500000e+37, -7.68, 7100.0]) # 1 atm RRKM WAN/FRE # Reactions of H2C4O # Reaction 422 reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # 92MIL/MEL # Reaction 423 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # 92MIL/MEL # Reactions of nC4H3 # nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 0.026 atm RRKM WAN/FRE # nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 0.118 atm RRKM WAN/FRE # Reaction 424 reaction('nC4H3 <=> iC4H3', [4.100000e+43, -9.49, 53000.0]) # 1 atm RRKM WAN/FRE # nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 0.026 atm RRKM WAN/FRE # nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 0.118 atm RRKM WAN/FRE # Reaction 425 reaction('nC4H3 + H <=> iC4H3 + H', [2.500000e+20, -1.67, 10800.0]) # 1 atm RRKM WAN/FRE # nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 0.026 atm RRKM WAN/FRE # nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 0.118 atm RRKM WAN/FRE # Reaction 426 reaction('nC4H3 + H <=> C2H2 + H2CC', [6.300000e+25, -3.34, 10014.0]) # 1 atm RRKM WAN/FRE # nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 0.026 atm RRKM WAN/FRE # nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 0.118 atm RRKM WAN/FRE # Reaction 427 reaction('nC4H3 + H <=> C4H4', [2.000000e+47, -10.26, 13070.0]) # 1 atm RRKM WAN/FRE # Reaction 428 reaction('nC4H3 + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # = 0.5*C2H3+H # Reaction 429 reaction('nC4H3 + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) # = 0.5*C2H3+OH # nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 0.013 atm RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 0.026 atm RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 0.118 atm RRKM WAN/FRE # Reaction 430 reaction('nC4H3 + C2H2 <=> l-C6H4 + H', [2.500000e+14, -0.56, 10600.0]) # 1 atm RRKM WAN/FRE # nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 10 atm RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 1.40E+67 -17.42 23000. ! 0.013 atm RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 2.30E+68 -17.65 24400. ! 0.026 atm RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 9.80E+68 -17.58 26500. ! 0.118 atm RRKM WAN/FRE # Reaction 431 reaction('nC4H3 + C2H2 <=> C6H5', [9.600000e+70, -17.77, 31300.0]) # 1 atm RRKM WAN/FRE # nC4H3 + C2H2 = C6H5 1.90E+63 -15.25 30600. ! 10 atm RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 0.013 atm RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 0.026 atm RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 0.118 atm RRKM WAN/FRE # Reaction 432 reaction('nC4H3 + C2H2 <=> o-C6H4 + H', [6.900000e+46, -10.01, 30100.0]) # 1 atm RRKM WAN/FRE # nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 10 atm RRKM WAN/FRE # Reactions of iC4H3 # iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 0.026 atm RRKM WAN/FRE # iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 0.118 atm RRKM WAN/FRE # Reaction 433 reaction('iC4H3 + H <=> C2H2 + H2CC', [2.800000e+23, -2.55, 10780.0]) # 1 atm RRKM WAN/FRE # iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 0.026 atm RRKM WAN/FRE # iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 0.118 atm RRKM WAN/FRE # Reaction 434 reaction('iC4H3 + H <=> C4H4', [3.400000e+43, -9.01, 12120.0]) # 1 atm RRKM WAN/FRE # Reaction 435 reaction('iC4H3 + H <=> C4H2 + H2', [6.000000e+13, 0.0, 0.0]) # = C2H3+H # Reaction 436 reaction('iC4H3 + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) # = C2H3+OH # Reaction 437 reaction('iC4H3 + O2 <=> HCCO + CH2CO', [7.860000e+16, -1.8, 0.0]) # 89SLA/BER # Reactions of C4H4 # C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 0.013 atm RRKM WAN/FRE # C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 0.026 atm RRKM WAN/FRE # C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 0.118 atm RRKM WAN/FRE # Reaction 438 reaction('C4H4 + H <=> nC4H5', [1.300000e+51, -11.92, 16500.0]) # 1 atm RRKM WAN/FRE # C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 10 atm RRKM WAN/FRE # C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 0.013 atm RRKM WAN/FRE # C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 0.026 atm RRKM WAN/FRE # C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 0.118 atm RRKM WAN/FRE # Reaction 439 reaction('C4H4 + H <=> iC4H5', [4.900000e+51, -11.92, 17700.0]) # 1 atm RRKM WAN/FRE # C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 10 atm RRKM WAN/FRE # Reaction 440 reaction('C4H4 + H <=> nC4H3 + H2', [6.650000e+05, 2.53, 12240.0]) # 97WAN/FRE # Reaction 441 reaction('C4H4 + H <=> iC4H3 + H2', [3.330000e+05, 2.53, 9240.0]) # 97WAN/FRE # Reaction 442 reaction('C4H4 + OH <=> nC4H3 + H2O', [3.100000e+07, 2.0, 3430.0]) # 97WAN/FRE # Reaction 443 reaction('C4H4 + OH <=> iC4H3 + H2O', [1.550000e+07, 2.0, 430.0]) # 97WAN/FRE # Reaction 444 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # = C4H6+O # Reaction 445 reaction('C4H4 + C2H <=> l-C6H4 + H', [1.200000e+13, 0.0, 0.0]) # = C2H+C2H4 # Reactions of nC4H5 # nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 0.013 atm RRKM WAN/FRE # nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 0.026 atm RRKM WAN/FRE # nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 0.118 atm RRKM WAN/FRE # Reaction 446 reaction('nC4H5 <=> iC4H5', [1.500000e+67, -16.89, 59100.0]) # 1 atm RRKM WAN/FRE # nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 10 atm RRKM WAN/FRE # nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 0.026 atm WAN/FRE # nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 0.118 atm WAN/FRE # Reaction 447 reaction('nC4H5 + H <=> iC4H5 + H', [3.100000e+26, -3.35, 17423.0]) # RRKM 1 atm WAN/FRE # Reaction 448 reaction('nC4H5 + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 449 reaction('nC4H5 + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 450 reaction('nC4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 451 reaction('nC4H5 + HO2 <=> C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 452 reaction('nC4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # 97WAN/FRE # Reaction 453 reaction('nC4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Estimated # Reaction 454 reaction('nC4H5 + O2 <=> CH2CHCHCHO + O', [3.000000e+11, 0.29, 11.0]) # = C2H3+O2=>CH2CHO+O # Reaction 455 reaction('nC4H5 + O2 <=> HCO + C2H3CHO', [9.200000e+16, -1.39, 1010.0]) # = C2H3+O2=>HCO+CH2O # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.013 atm RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.026 atm RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 0.118 atm RRKM WAN/FRE # Reaction 456 reaction('nC4H5 + C2H2 <=> C6H6 + H', [1.600000e+16, -1.33, 5400.0]) # 1 atm RRKM WAN/FRE # nC4H5 + C2H2 = C6H6 + H 1.60E+18 -1.88 7400. ! 10 atm RRKM WAN/FRE # Reaction 457 reaction('nC4H5 + C2H3 <=> C6H6 + H2', [1.840000e-13, 7.07, -3611.0]) # 89WES/DEA # nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT # Reactions of iC4H5 # Reaction 458 reaction('iC4H5 + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 459 reaction('iC4H5 + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.0]) # Estimated # Reaction 460 reaction('iC4H5 + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 461 reaction('iC4H5 + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 462 reaction('iC4H5 + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # Estimated # Reaction 463 reaction('iC4H5 + HO2 <=> C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # 97WAN/FRE # Reaction 464 reaction('iC4H5 + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # 97WAN/FRE # Reaction 465 reaction('iC4H5 + O2 <=> CH2CO + CH2CHO', [2.160000e+10, 0.0, 2500.0]) # = C4H5-2+O2 # iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated # Reactions of C4H5-2 # Reaction 466 reaction('C4H5-2 <=> iC4H5', [1.500000e+67, -16.89, 59100.0]) # = nC4H5=>iC4H5 # Reaction 467 reaction('iC4H5 + H <=> C4H5-2 + H', [3.100000e+26, -3.35, 17423.0]) # = nC4H5+H=>iC4H5+H # Reaction 468 reaction('C4H5-2 + HO2 <=> OH + C2H2 + CH3CO', [8.000000e+11, 0.0, 0.0]) # Estimated # Reaction 469 reaction('C4H5-2 + O2 <=> CH3CO + CH2CO', [2.160000e+10, 0.0, 2500.0]) # 92SLA/BEN # Reaction 470 reaction('C4H5-2 + C2H2 <=> C6H6 + H', [5.000000e+14, 0.0, 25000.0]) # Estimated # Reaction 471 reaction('C4H5-2 + C2H4 <=> C5H6 + CH3', [5.000000e+14, 0.0, 25000.0]) # Estimated # Reactions of 1,3-C4H6 # C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 0.026 atm WAN/FRE # C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 0.118 atm WAN/FRE # Reaction 472 reaction('C4H6 <=> iC4H5 + H', [5.700000e+36, -6.27, 112353.0]) # RRKM 1 atm WAN/FRE # C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 0.026 atm WAN/FRE # C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 0.118 atm WAN/FRE # Reaction 473 reaction('C4H6 <=> nC4H5 + H', [5.300000e+44, -8.62, 123608.0]) # RRKM 1 atm WAN/FRE # Reaction 474 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # 96HID/HIG # Reaction 475 reaction('C4H6 + H <=> nC4H5 + H2', [1.330000e+06, 2.53, 12240.0]) # = C2H4+H # Reaction 476 reaction('C4H6 + H <=> iC4H5 + H2', [6.650000e+05, 2.53, 9240.0]) # Estimated # C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 0.026 atm RRKM WAN/FRE # C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 0.118 atm RRKM WAN/FRE # Reaction 477 reaction('C4H6 + H <=> C2H4 + C2H3', [1.460000e+30, -4.34, 21647.0]) # 97WAN/FRE 1 atm # C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm # Reaction 478 reaction('C4H6 + H <=> pC3H4 + CH3', [2.000000e+12, 0.0, 7000.0]) # Estimated # Reaction 479 reaction('C4H6 + H <=> aC3H4 + CH3', [2.000000e+12, 0.0, 7000.0]) # Estimated # Reaction 480 reaction('C4H6 + O <=> nC4H5 + OH', [7.500000e+06, 1.9, 3740.0]) # = C2h4+O # Reaction 481 reaction('C4H6 + O <=> iC4H5 + OH', [7.500000e+06, 1.9, 3740.0]) # = C2h4+O # Reaction 482 reaction('C4H6 + O <=> CH3CHCHCO + H', [1.500000e+08, 1.45, -860.0]) # 93ADU/FON# # Reaction 483 reaction('C4H6 + O <=> CH2CHCHCHO + H', [4.500000e+08, 1.45, -860.0]) # 93ADU/FON# # Reaction 484 reaction('C4H6 + OH <=> nC4H5 + H2O', [6.200000e+06, 2.0, 3430.0]) # 88LIU/MUL # Reaction 485 reaction('C4H6 + OH <=> iC4H5 + H2O', [3.100000e+06, 2.0, 430.0]) # Estimated # Reaction 486 reaction('C4H6 + HO2 <=> C4H6O25 + OH', [1.200000e+12, 0.0, 14000.0]) # Estimated # Reaction 487 reaction('C4H6 + HO2 <=> C2H3CHOCH2 + OH', [4.800000e+12, 0.0, 14000.0]) # Estimated # Reaction 488 reaction('C4H6 + CH3 <=> nC4H5 + CH4', [2.000000e+14, 0.0, 22800.0]) # 96HID/HIG # Reaction 489 reaction('C4H6 + CH3 <=> iC4H5 + CH4', [1.000000e+14, 0.0, 19800.0]) # 96HID/HIG # Reaction 490 reaction('C4H6 + C2H3 <=> nC4H5 + C2H4', [5.000000e+13, 0.0, 22800.0]) # 96HID/HIG # Reaction 491 reaction('C4H6 + C2H3 <=> iC4H5 + C2H4', [2.500000e+13, 0.0, 19800.0]) # 96HID/HIG # Reaction 492 reaction('C4H6 + C3H3 <=> nC4H5 + aC3H4', [1.000000e+13, 0.0, 22500.0]) # 96HID/HIG # Reaction 493 reaction('C4H6 + C3H3 <=> iC4H5 + aC3H4', [5.000000e+12, 0.0, 19500.0]) # 96HID/HIG # Reaction 494 reaction('C4H6 + aC3H5 <=> nC4H5 + C3H6', [1.000000e+13, 0.0, 22500.0]) # Estimated # Reaction 495 reaction('C4H6 + aC3H5 <=> iC4H5 + C3H6', [5.000000e+12, 0.0, 19500.0]) # Estimated # Reaction 496 reaction('C4H6 + C2H3 <=> C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) # 95LEU/LIN # Reactions of 1,2-C4H6 # Reaction 497 reaction('C4H612 <=> iC4H5 + H', [4.200000e+15, 0.0, 92600.0]) # 95LEU/LIN # Reaction 498 reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) # Estimated # Reaction 499 reaction('C4H612 + H <=> iC4H5 + H2', [1.700000e+05, 2.5, 2490.0]) # = C3H6+H # Reaction 500 reaction('C4H612 + H <=> aC3H4 + CH3', [2.000000e+13, 0.0, 2000.0]) # 97WAN/FRE # Reaction 501 reaction('C4H612 + H <=> pC3H4 + CH3', [2.000000e+13, 0.0, 2000.0]) # 97WAN/FRE # Reaction 502 reaction('C4H612 + CH3 <=> iC4H5 + CH4', [7.000000e+13, 0.0, 18500.0]) # 88KER/SIN # Reaction 503 reaction('C4H612 + O <=> CH2CO + C2H4', [1.200000e+08, 1.65, 327.0]) # = C3H6+O # Reaction 504 reaction('C4H612 + O <=> iC4H5 + OH', [1.800000e+11, 0.7, 5880.0]) # = C3H6+O # Reaction 505 reaction('C4H612 + OH <=> iC4H5 + H2O', [3.100000e+06, 2.0, -298.0]) # = C3H6+OH # Reaction 506 reaction('C4H612 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # 96HID/HIG # Reactions of C4H6-2 # Reaction 507 reaction('C4H6-2 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # 96HID/HIG # Reaction 508 reaction('C4H6-2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # 96HID/HIG # Reaction 509 reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) # Estimated # Reaction 510 reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) # = C3H6+H # Reaction 511 reaction('C4H6-2 + H <=> CH3 + pC3H4', [2.600000e+05, 2.5, 1000.0]) # 96HID/HIG # Reaction 512 reaction('C4H6-2 <=> H + C4H5-2', [5.000000e+15, 0.0, 87300.0]) # 96HID/HIG # Reaction 513 reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) # Estimated # Reactions of C4H6O isomers # Reaction 514 reaction('C2H3CHOCH2 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) # 76CRA/LUT # Reaction 515 reaction('C4H6O23 <=> CH3CHCHCHO', [1.950000e+13, 0.0, 49400.0]) # 89LIF/BID # Reaction 516 reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) # 89LIF/BID # Reaction 517 reaction('C4H6O23 <=> C2H2 + CH2OCH2', [1.000000e+16, 0.0, 75800.0]) # 89LIF/BID # Reaction 518 reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) # 86LIF/BID1 # Reactions of C4H4O # Reaction 519 reaction('C4H4O <=> CO + pC3H4', [1.780000e+15, 0.0, 77500.0]) # 86LIF/BID2 # Reaction 520 reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) # 86LIF/BID2 # Reactions of CH3CHCHCHO # Reaction 521 reaction('CH3CHCHCHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # = HCCCHO=>C2H2+CO # Reaction 522 reaction('CH3CHCHCHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) # = C3H6+H=>aC3H5+H2 # Reaction 523 reaction('CH3CHCHCHO + H <=> CH3CHCHCO + H2', [1.000000e+05, 2.5, 2490.0]) # Estimated # Reaction 524 reaction('CH3CHCHCHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 # Reaction 525 reaction('CH3CHCHCHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # = C3H6+H=>C2H4+CH3 # Reaction 526 reaction('CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) # = C3H6+CH3=>aC3H5+CH4 # Reaction 527 reaction('CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4', [1.100000e+00, 3.5, 5675.0]) # Estimated # Reaction 528 reaction('CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4', [2.210000e+00, 3.5, 4682.0]) # =C3H6+C2H3=>aC3H5+C2H4 # Reaction 529 reaction('CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4', [1.110000e+00, 3.5, 4682.0]) # Estimated # Reactions of CH3CHCHCO # Reaction 530 reaction('CH3CHCHCO <=> CH3CHCH + CO', [1.000000e+14, 0.0, 30000.0]) # Estimated # Reaction 531 reaction('CH3CHCHCO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of CH2CHCHCHO # Reaction 532 reaction('CH2CHCHCHO <=> aC3H5 + CO', [1.000000e+14, 0.0, 25000.0]) # Estimated # Reaction 533 reaction('CH2CHCHCHO + H <=> CH3CHCHCHO', [1.000000e+14, 0.0, 0.0]) # Estimated # Reactions of C4H7 # Reaction 534 reaction('C4H7 <=> C4H6 + H', [2.480000e+53, -12.3, 52000.0]) # 97WAN/FRE 1 atm # C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm # Reaction 535 falloff_reaction('C4H7 + H (+ M) <=> C4H81 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 536 reaction('C4H7 + H <=> CH3 + aC3H5', [2.000000e+21, -2.0, 11000.0]) # Estimated # Reaction 537 reaction('C4H7 + H <=> C4H6 + H2', [1.800000e+12, 0.0, 0.0]) # = nC3H7+H # Reaction 538 reaction('C4H7 + O2 <=> C4H6 + HO2', [1.000000e+11, 0.0, 0.0]) # Estimated # Reaction 539 reaction('C4H7 + HO2 <=> CH2O + OH + aC3H5', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 540 reaction('C4H7 + HCO <=> C4H81 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 541 reaction('C4H7 + CH3 <=> C4H6 + CH4', [1.100000e+13, 0.0, 0.0]) # = nC3H7+CH3 # Reaction of iC4H7 2-methylpropen-3-yl # Reaction 542 falloff_reaction('iC4H7 + H (+ M) <=> iC4H8 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # =(aC3H5+H) TS5 600cm-1 # iC4H7+H = CH3CCH2+CH3 2.20E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm # Reaction 543 reaction('iC4H7 + H <=> CH3CCH2 + CH3', [2.600000e+45, -8.19, 37890.0]) # =(aC3H5+H) TS5 1 atm # iC4H7+H = CH3CCH2+CH3 3.40E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm # Reaction 544 reaction('iC4H7 + O <=> CH2O + CH3CCH2', [9.000000e+13, 0.0, 0.0]) # Estimated # Reaction 545 reaction('iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH', [4.000000e+12, 0.0, 0.0]) # Estimated # Reactions of 1-butene # Reaction 546 falloff_reaction('C4H81 + H (+ M) <=> pC4H9 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48097.0)) # =(C3H6+H) TS5 600 cm-1 # Reaction 547 falloff_reaction('C4H81 + H (+ M) <=> sC4H9 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.3)) # =(C3H6+H) TS5 600 cm-1 # Reaction 548 reaction('C4H81 + H <=> C2H4 + C2H5', [1.600000e+22, -2.39, 11180.0]) # = C3H6+H # Reaction 549 reaction('C4H81 + H <=> C3H6 + CH3', [3.200000e+22, -2.39, 11180.0]) # Estimated # Reaction 550 reaction('C4H81 + H <=> C4H7 + H2', [6.500000e+05, 2.54, 6756.0]) # = (C3H8+H)/2 # Reaction 551 reaction('C4H81 + O <=> nC3H7 + HCO', [3.300000e+08, 1.45, -402.0]) # 91KO/ADU # Reaction 552 reaction('C4H81 + O <=> C4H7 + OH', [1.500000e+13, 0.0, 5760.0], options='duplicate') # 91KO/ADU # Reaction 553 reaction('C4H81 + O <=> C4H7 + OH', [2.600000e+13, 0.0, 4470.0], options='duplicate') # 91KO/ADU # Reaction 554 reaction('C4H81 + OH <=> C4H7 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 555 reaction('C4H81 + O2 <=> C4H7 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 556 reaction('C4H81 + HO2 <=> C4H7 + H2O2', [1.000000e+12, 0.0, 14340.0]) # 89WAL # Reaction 557 reaction('C4H81 + CH3 <=> C4H7 + CH4', [4.500000e-01, 3.65, 7153.0]) # =(C3H8+CH3) # Reactions of 2-butene # Reaction 558 falloff_reaction('C4H82 + H (+ M) <=> sC4H9 (+ M)', kf=[1.330000e+13, 0.0, 1559.8], kf0=[8.700000e+42, -7.5, 4721.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.3)) # =(C3H6+H=iC3H7) TS5 600cm-1 # Reaction 559 reaction('C4H82 + H <=> C4H7 + H2', [3.400000e+05, 2.5, 2490.0]) # =(C3H6+H)*2 TS5 k(a) # Reaction 560 reaction('C4H82 + O <=> C2H4 + CH3CHO', [2.400000e+08, 1.65, 327.0]) # =(C3H6+O)*2 TS5 k(a+b) # Reaction 561 reaction('C4H82 + OH <=> C4H7 + H2O', [6.200000e+06, 2.0, -298.0]) # =(C3H6+OH)*2 TS5 # Reaction 562 reaction('C4H82 + O2 <=> C4H7 + HO2', [5.000000e+13, 0.0, 53300.0]) # Estimated # Reaction 563 reaction('C4H82 + HO2 <=> C4H7 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H6+HO2)*2 TS5 # Reaction 564 reaction('C4H82 + CH3 <=> C4H7 + CH4', [4.400000e+00, 3.5, 5675.0]) # =(C3H6+CH3)*2 TS5 k(c) # Reactions of i-butene # Reaction 565 falloff_reaction('iC4H8 + H (+ M) <=> iC4H9 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48097.0)) # =(C3H6+H=nC3H7) TS5 600 cm-1 # Reaction 566 reaction('iC4H8 + H <=> iC4H7 + H2', [1.200000e+06, 2.54, 6760.0]) # =(iC4H10+H)*2/3 TS4 # iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm # Reaction 567 reaction('iC4H8 + H <=> C3H6 + CH3', [8.000000e+21, -2.39, 11180.0]) # =(iC4H8+H) TS5 1 atm # iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm # Reaction 568 reaction('iC4H8 + O <=> CH3 + CH3 + CH2CO', [1.200000e+08, 1.65, 327.0]) # =(C3H6+O) TS5 # Reaction 569 reaction('iC4H8 + O <=> iC3H7 + HCO', [3.500000e+07, 1.65, -972.0]) # =(C3H6+O) TS5 k(c) # Reaction 570 reaction('iC4H8 + O <=> iC4H7 + OH', [2.900000e+05, 2.5, 3640.0]) # =(iC4H10+O)*2/3 TS4 # Reaction 571 reaction('iC4H8 + OH <=> iC4H7 + H2O', [1.500000e+08, 1.53, 775.0]) # =(iC4H10+OH)*2/3 TS4 # Reaction 572 reaction('iC4H8 + HO2 <=> iC4H7 + H2O2', [2.000000e+04, 2.55, 15500.0]) # =(iC4H10+HO2)*2/3 TS4 # Reaction 573 reaction('iC4H8 + O2 <=> iC4H7 + HO2', [2.700000e+13, 0.0, 50900.0]) # =(iC4H10+O2)*2/3 TS4 # Reaction 574 reaction('iC4H8 + CH3 <=> iC4H7 + CH4', [9.100000e-01, 3.65, 7150.0]) # =(iC4H10+CH3)*2/3 TS4 # Reactions of 1-butyl # Reaction 575 reaction('C2H4 + C2H5 <=> pC4H9', [1.500000e+11, 0.0, 7300.0]) # KP, P # Reaction 576 falloff_reaction('pC4H9 + H (+ M) <=> C4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) TS3 600 cm-1 # pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm # Reaction 577 reaction('pC4H9 + H <=> C2H5 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) TS3 1 atm # pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm # Reaction 578 reaction('pC4H9 + H <=> C4H81 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) TS4 # Reaction 579 reaction('pC4H9 + O <=> nC3H7 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) TS3 ka+kb # Reaction 580 reaction('pC4H9 + OH <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) TS3 # Reaction 581 reaction('pC4H9 + O2 <=> C4H81 + HO2', [2.700000e+11, 0.0, 0.0]) # BB75 # Reaction 582 reaction('pC4H9 + HO2 <=> nC3H7 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) TS3 ? # Reaction 583 reaction('pC4H9 + HCO <=> C4H10 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) TS3 # Reaction 584 reaction('pC4H9 + CH3 <=> C4H81 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) TS3 # Reactions of 2-butyl # Reaction 585 falloff_reaction('C3H6 + CH3 (+ M) <=> sC4H9 (+ M)', kf=[1.700000e+11, 0.0, 7403.6], kf0=[2.310000e+28, -4.27, 1831.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.565, T3=60000.0, T1=534.2, T2=3007.2)) # TS5 600cm-1 # Reaction 586 falloff_reaction('sC4H9 + H (+ M) <=> C4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) TS3 600 cm-1 # sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm # Reaction 587 reaction('sC4H9 + H <=> C2H5 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) TS3 1 atm # sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm # Reaction 588 reaction('sC4H9 + H <=> C4H81 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) TS3 # Reaction 589 reaction('sC4H9 + H <=> C4H82 + H2', [2.100000e+12, 0.0, 0.0]) # =(iC3H7+H)*2/3 TS3 # Reaction 590 reaction('sC4H9 + O <=> CH3CHO + C2H5', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) TS3 ka+kb # Reaction 591 reaction('sC4H9 + OH <=> C4H81 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) TS3 # Reaction 592 reaction('sC4H9 + OH <=> C4H82 + H2O', [1.600000e+13, 0.0, 0.0]) # =(iC3H7+OH)*2/3 TS3 # Reaction 593 reaction('sC4H9 + O2 <=> C4H81 + HO2', [5.100000e+10, 0.0, 0.0]) # BB75 # Reaction 594 reaction('sC4H9 + O2 <=> C4H82 + HO2', [1.200000e+11, 0.0, 0.0]) # BB75 # Reaction 595 reaction('sC4H9 + HO2 <=> CH3CHO + C2H5 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) TS3 ? # Reaction 596 reaction('sC4H9 + HCO <=> C4H10 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) TS3 # Reaction 597 reaction('sC4H9 + CH3 <=> CH4 + C4H81', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) TS3 # Reaction 598 reaction('sC4H9 + CH3 <=> CH4 + C4H82', [1.500000e+14, -0.68, 0.0]) # =(iC3H7+CH3)*2/3 TS3 # Reactions of i-butyl # Reaction 599 falloff_reaction('C3H6 + CH3 (+ M) <=> iC4H9 (+ M)', kf=[9.600000e+10, 0.0, 8003.6], kf0=[1.300000e+28, -4.27, 2431.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.565, T3=60000.0, T1=534.2, T2=3007.2)) # TS5 600cm-1 # Reaction 600 falloff_reaction('iC4H9 + H (+ M) <=> iC4H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.270000e+56, -11.74, 6430.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.506, T3=1266.6, T1=1266.6, T2=50000.0)) # TS4, 600cm-1 # iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm # Reaction 601 reaction('iC4H9 + H <=> iC3H7 + CH3', [1.900000e+35, -5.83, 22470.0]) # TS4 eq 1 atm # iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm # Reaction 602 reaction('iC4H9 + H <=> iC4H8 + H2', [9.000000e+11, 0.0, 0.0]) # TS4 # Reaction 603 reaction('iC4H9 + O <=> iC3H7 + CH2O', [9.600000e+13, 0.0, 0.0]) # TS4 # Reaction 604 reaction('iC4H9 + OH <=> iC4H8 + H2O', [1.200000e+13, 0.0, 0.0]) # TS4 # Reaction 605 reaction('iC4H9 + O2 <=> iC4H8 + HO2', [2.400000e+10, 0.0, 0.0]) # TS4 # Reaction 606 reaction('iC4H9 + HO2 <=> iC3H7 + CH2O + OH', [2.410000e+13, 0.0, 0.0]) # TS4 ? # Reaction 607 reaction('iC4H9 + HCO <=> iC4H10 + CO', [3.600000e+13, 0.0, 0.0]) # TS4 # Reaction 608 reaction('iC4H9 + CH3 <=> iC4H8 + CH4', [6.000000e+12, -0.32, 0.0]) # TS4 # Reactions of t-butyl # Reaction 609 falloff_reaction('tC4H9 (+ M) <=> iC4H8 + H (+ M)', kf=[8.300000e+13, 0.0, 38150.4], kf0=[1.900000e+41, -7.36, 36631.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.293, T3=649.0, T1=60000.0, T2=3425.9)) # TS4 600cm-1 # Reaction 610 falloff_reaction('tC4H9 + H (+ M) <=> iC4H10 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # TS4, 600cm-1 # tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm # tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 1 atm # tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm # Reaction 611 reaction('tC4H9 + H <=> iC4H8 + H2', [5.420000e+12, 0.0, 0.0]) # TS4 # Reaction 612 reaction('tC4H9 + O <=> iC4H8 + OH', [1.800000e+14, 0.0, 0.0]) # TS4 # Reaction 613 reaction('tC4H9 + O <=> CH3COCH3 + CH3', [1.800000e+14, 0.0, 0.0]) # TS4 # Reaction 614 reaction('tC4H9 + OH <=> iC4H8 + H2O', [1.800000e+13, 0.0, 0.0]) # TS4 # Reaction 615 reaction('tC4H9 + O2 <=> iC4H8 + HO2', [4.800000e+11, 0.0, 0.0]) # TS4 # Reaction 616 reaction('tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH', [1.800000e+13, 0.0, 0.0]) # TS4 # Reaction 617 reaction('tC4H9 + HCO <=> iC4H10 + CO', [6.000000e+13, 0.0, 0.0]) # TS4 # Reaction 618 reaction('tC4H9 + CH3 <=> iC4H8 + CH4', [3.800000e+15, -1.0, 0.0]) # TS4 # Reaction 619 reaction('CH3COCH3 + H <=> H2 + CH2CO + CH3', [1.300000e+06, 2.54, 6756.0]) # =C3H8+H # Reaction 620 reaction('CH3COCH3 + O <=> OH + CH2CO + CH3', [1.900000e+05, 2.68, 3716.0]) # =C3H8+O # Reaction 621 reaction('CH3COCH3 + OH <=> H2O + CH2CO + CH3', [3.200000e+07, 1.8, 934.0]) # =C3H8+OH # Reaction 622 reaction('CH3 + CH3CO <=> CH3COCH3', [4.000000e+15, -0.8, 0.0]) # TS1 kinf # Reactions of n-butane # kinf : TS3 recommendation # ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1 # Fc: assumed equal to Fc(C2H5+CH3) # Reaction 623 falloff_reaction('nC3H7 + CH3 (+ M) <=> C4H10 (+ M)', kf=[1.930000e+14, -0.32, 0.0], kf0=[2.680000e+61, -13.24, 6000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1433.9, T2=5328.8)) # kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation # ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 # Fc: assumed equal to Fc(CH3+C2H5) # Reaction 624 falloff_reaction('C2H5 + C2H5 (+ M) <=> C4H10 (+ M)', kf=[1.880000e+14, -0.5, 0.0], kf0=[2.610000e+61, -13.42, 6000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=1.0, T3=1000.0, T1=1433.9, T2=5328.8)) # Reaction 625 reaction('C4H10 + H <=> pC4H9 + H2', [9.200000e+05, 2.54, 6756.0]) # =(C3H8+H scaled to BBW at 753K) # Reaction 626 reaction('C4H10 + H <=> sC4H9 + H2', [2.400000e+06, 2.4, 4471.0]) # =(C3H8+H scaled to BBW at 753K) # Reaction 627 reaction('C4H10 + O <=> pC4H9 + OH', [4.900000e+06, 2.4, 5500.0]) # 86/CW # Reaction 628 reaction('C4H10 + O <=> sC4H9 + OH', [4.300000e+05, 2.6, 2580.0]) # 86/CW # Reaction 629 reaction('C4H10 + OH <=> pC4H9 + H2O', [3.300000e+07, 1.8, 954.0]) # 91Coh # Reaction 630 reaction('C4H10 + OH <=> sC4H9 + H2O', [5.400000e+06, 2.0, -596.0]) # 91Coh # Reaction 631 reaction('C4H10 + O2 <=> pC4H9 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) TS3 # Reaction 632 reaction('C4H10 + O2 <=> sC4H9 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 TS3 # Reaction 633 reaction('C4H10 + HO2 <=> pC4H9 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 634 reaction('C4H10 + HO2 <=> sC4H9 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 TS3 # Reaction 635 reaction('C4H10 + CH3 <=> pC4H9 + CH4', [9.030000e-01, 3.65, 7153.0]) # =(C3H8+CH3) TS3 see notes # Reaction 636 reaction('C4H10 + CH3 <=> sC4H9 + CH4', [3.000000e+00, 3.46, 5480.0]) # =(C3H8+CH3)*2 TS3 see notes # Reactions of i-butane # Reaction 637 falloff_reaction('iC3H7 + CH3 (+ M) <=> iC4H10 (+ M)', kf=[1.400000e+15, -0.68, 0.0], kf0=[4.160000e+61, -13.33, 3903.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.931, T3=60000.0, T1=1265.3, T2=5469.8)) # TS4, 600cm-1 # Reaction 638 reaction('iC4H10 + H <=> iC4H9 + H2', [1.800000e+06, 2.54, 6760.0]) # TS4 # Reaction 639 reaction('iC4H10 + H <=> tC4H9 + H2', [6.000000e+05, 2.4, 2580.0]) # TS4 # Reaction 640 reaction('iC4H10 + O <=> iC4H9 + OH', [4.300000e+05, 2.5, 3640.0]) # TS4 # Reaction 641 reaction('iC4H10 + O <=> tC4H9 + OH', [1.570000e+05, 2.5, 1110.0]) # TS4 # Reaction 642 reaction('iC4H10 + OH <=> iC4H9 + H2O', [2.300000e+08, 1.53, 775.0]) # TS4 # Reaction 643 reaction('iC4H10 + OH <=> tC4H9 + H2O', [5.730000e+10, 0.51, 64.0]) # TS4 # Reaction 644 reaction('iC4H10 + HO2 <=> iC4H9 + H2O2', [3.000000e+04, 2.55, 15500.0]) # TS4 # Reaction 645 reaction('iC4H10 + HO2 <=> tC4H9 + H2O2', [1.240000e+03, 2.77, 10500.0]) # 10HW EVAL. # Reaction 646 reaction('iC4H10 + O2 <=> iC4H9 + HO2', [4.000000e+13, 0.0, 50900.0]) # TS4 # Reaction 647 reaction('iC4H10 + O2 <=> tC4H9 + HO2', [4.000000e+13, 0.0, 44000.0]) # TS4 # Reaction 648 reaction('iC4H10 + CH3 <=> iC4H9 + CH4', [1.360000e+00, 3.65, 7150.0]) # TS4 # Reaction 649 reaction('iC4H10 + CH3 <=> tC4H9 + CH4', [9.000000e-01, 3.46, 4600.0]) # TS4 # Reactions of C6H2 # C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 0.026 atm 97WAN/FRE # C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 0.118 atm 97WAN/FRE # Reaction 650 reaction('C6H2 + H <=> C6H3', [1.100000e+30, -4.92, 10800.0]) # 1 atm 97WAN/FRE # Reactions of C6H3 # C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 0.026 atm RRKM 97WAN/FRE # C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 0.118 atm RRKM 97WAN/FRE # Reaction 651 reaction('C6H3 + H <=> C4H2 + C2H2', [2.800000e+23, -2.55, 10780.0]) # 1 atm RRKM 97WAN/FRE # C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 0.026 atm RRKM 97WAN/FRE # C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 0.118 atm RRKM 97WAN/FRE # Reaction 652 reaction('C6H3 + H <=> l-C6H4', [3.400000e+43, -9.01, 12120.0]) # 1 atm RRKM 97WAN/FRE # Reaction 653 reaction('C6H3 + H <=> C6H2 + H2', [3.000000e+13, 0.0, 0.0]) # 97WAN/FRE # Reaction 654 reaction('C6H3 + OH <=> C6H2 + H2O', [4.000000e+12, 0.0, 0.0]) # 97WAN/FRE # l-C6H4 + H = C6H5 4.40E+74 -19.09 25800. ! 0.013 atm RRKM 97WAN/FRE # l-C6H4 + H = C6H5 3.60E+77 -20.09 28100. ! 0.026 atm RRKM 97WAN/FRE # l-C6H4 + H = C6H5 4.70E+78 -20.10 29500. ! 0.118 atm RRKM 97WAN/FRE # Reaction 655 reaction('l-C6H4 + H <=> C6H5', [1.700000e+78, -19.72, 31400.0]) # 1 atm RRKM 97WAN/FRE # l-C6H4 + H = C6H5 3.90E+69 -16.63 34100. ! 10 atm RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 0.013 atm RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 0.026 atm RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 0.118 atm RRKM 97WAN/FRE # Reaction 656 reaction('l-C6H4 + H <=> o-C6H4 + H', [1.400000e+54, -11.7, 34500.0]) # 1 atm RRKM 97WAN/FRE # l-C6H4 + H = o-C6H4+ H 5.70E+55 -11.98 41900. ! 10 atm RRKM 97WAN/FRE # Reaction 657 reaction('l-C6H4 + H <=> C6H3 + H2', [1.330000e+06, 2.53, 9240.0]) # = C4H4+H # Reaction 658 reaction('l-C6H4 + OH <=> C6H3 + H2O', [3.100000e+06, 2.0, 430.0]) # see notes # C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot # Reaction 659 reaction('C4H2 + C2H2 <=> o-C6H4', [5.000000e+78, -19.31, 67920.0]) # 5 atm # Reaction 660 reaction('o-C6H4 + OH <=> CO + C5H5', [1.000000e+13, 0.0, 0.0]) # Estimated # ***************************************************************************** # The following is the ring destruction sybmodel # ***************************************************************************** # Reactions of toluene (C6H5CH3) # Reaction 661 reaction('C6H5 + CH3 <=> C6H5CH3', [1.380000e+13, 0.0, 46.0]) # 99-TOK-LIN (added 5/2) # Reaction 662 reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [3.000000e+14, 0.0, 42992.0]) # 98-ENG-FIT # Reaction 663 reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [1.620000e+13, 0.0, 2770.0]) # 05-VAS-DAV # Reaction 664 reaction('C6H5CH3 + OH <=> C6H4CH3 + H2O', [1.333000e+08, 1.42, 1450.0]) # 5/6 * c6h6+oh # Reaction 665 reaction('C6H5CH3 + H <=> C6H5CH2 + H2', [1.259000e+14, 0.0, 8359.0]) # 90-HIP-REI # Reaction 666 reaction('C6H5CH3 + H <=> C6H6 + CH3', [1.930000e+06, 2.17, 4163.0]) # 01-TOK-LIN (added 5/2) # Reaction 667 reaction('C6H5CH3 + O <=> OC6H4CH3 + H', [2.600000e+13, 0.0, 3795.0]) # 82-NIC-GUM # Reaction 668 reaction('C6H5CH3 + CH3 <=> C6H5CH2 + CH4', [3.160000e+11, 0.0, 9500.0]) # 76-KER-PAR # Reaction 669 reaction('C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6', [2.103000e+12, 0.0, 4400.0]) # 88-FAH-STE # Reaction 670 reaction('C6H5CH3 + HO2 <=> C6H5CH2 + H2O2', [3.975000e+11, 0.0, 14069.0]) # 94-BAULCH # Reaction 671 reaction('C6H5CH3 + HO2 <=> C6H4CH3 + H2O2', [5.420000e+12, 0.0, 28810.0]) # 94-BAULCH # Reactions of benzyl radical (C6H5CH2) # Reaction 672 falloff_reaction('C6H5CH2 + H (+ M) <=> C6H5CH3 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[1.100000e+103, -24.63, 14590.0], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.431, T3=383.0, T1=152.0, T2=4730.0)) # kinf (assumed, reduced from 2.6E14) # k0 (RRKM) # Reaction 673 reaction('C6H5CH2 + H <=> C6H5 + CH3', [1.500000e+66, -13.94, 64580.0]) # RRKM at 1 atm, # Reaction 674 reaction('C6H5CH2 + O <=> C6H5CHO + H', [4.000000e+14, 0.0, 0.0]) # (90a-HIP-REI) # Reaction 675 reaction('C6H5CH2 + OH <=> C6H5CH2OH', [2.000000e+13, 0.0, 0.0]) # 90a-HIP-REI # Reaction 676 reaction('C6H5CH2 + HO2 <=> C6H5CHO + H + OH', [5.000000e+12, 0.0, 0.0]) # 90a-HIP-REI # Reaction 677 reaction('C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O', [1.050000e+11, 0.0, 9500.0]) # 92-EMD-BRE, est. # Reaction 678 reaction('C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3', [1.050000e+11, 0.0, 9500.0]) # 92-EMD-BRE, est. # Reactions of benzyl alcohol (C6H5CH2OH) # Reaction 679 reaction('C6H5CH2OH + OH <=> C6H5CHO + H2O + H', [5.000000e+12, 0.0, 0.0]) # 90a-HIP-REI # Reaction 680 reaction('C6H5CH2OH + H <=> C6H5CHO + H2 + H', [8.000000e+13, 0.0, 8235.0]) # 92-EMD-BRE, est. # Reaction 681 reaction('C6H5CH2OH + H <=> C6H6 + CH2OH', [1.200000e+13, 0.0, 5148.0]) # 92-EMD-BRE, est. # Reaction 682 reaction('C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H', [1.400000e+12, 0.0, 4400.0]) # 92-EMD-BRE, est. # Reactions of benzaldehyde (C6H5CHO) # Reaction 683 reaction('C6H5 + HCO <=> C6H5CHO', [1.000000e+13, 0.0, 0.0]) # Est. # Reaction 684 reaction('C6H5CHO <=> C6H5CO + H', [3.980000e+15, 0.0, 86900.0]) # 86-GRE,Eamodified # Reaction 685 reaction('C6H5CHO + O2 <=> C6H5CO + HO2', [1.020000e+13, 0.0, 38950.0]) # est. Tsang # Reaction 686 reaction('C6H5CHO + OH <=> C6H5CO + H2O', [2.350000e+10, 0.73, -1110.0]) # est.,(CH3CHO+OH) # Reaction 687 reaction('C6H5CHO + H <=> C6H5CO + H2', [4.100000e+09, 1.16, 2400.0]) # est.,(CH3CHO+H). # Reaction 688 reaction('C6H5CHO + H <=> C6H6 + HCO', [1.930000e+06, 2.17, 4163.0]) # est.,(C6H5CH3 + H = C6H6 + CH3) # Reaction 689 reaction('C6H5CHO + O <=> C6H5CO + OH', [5.800000e+12, 0.0, 1800.0]) # est.,(CH3CHO+O) # Reaction 690 reaction('C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3', [2.000000e-06, 5.6, 2460.0]) # est.(C6H5CHO + CH3) # Reaction 691 reaction('C6H5CHO + CH3 <=> C6H5CO + CH4', [2.000000e-06, 5.6, 2460.0]) # est.(CH3CHO+CH3). # Reaction 692 reaction('C6H5CHO + C6H5 <=> C6H5CO + C6H6', [2.103000e+12, 0.0, 4400.0]) # est.(C6H5CH3+C6H5) # Reaction 693 reaction('C6H5CO + H2O2 <=> C6H5CHO + HO2', [1.800000e+11, 0.0, 8226.0]) # est.(CH3CO+H2O2 = CH3CHO+HO2) # Reactions of cresoxy radical (OC6H4CH3) # Reaction 694 falloff_reaction('OC6H4CH3 + H (+ M) <=> HOC6H4CH3 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[4.000000e+93, -21.84, 13880.0], efficiencies='CH4:2.0 CO2:2.0 H2:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.043, T3=304.2, T1=60000.0, T2=5896.4)) # Estimated (C6H5O + H -> C6H5OH) / 2.5 # 96-DAV-WAN, 97-WAN-FRE # Reaction 695 reaction('OC6H4CH3 + H <=> C6H5O + CH3', [1.930000e+06, 2.17, 4163.0]) # est, =(C6H5CH3+H=C6H6+CH3) # Reaction 696 reaction('OC6H4CH3 + O <=> C6H4O2 + CH3', [8.000000e+13, 0.0, 0.0]) # est. # Reactions of cresol (HOC6H5CH3) # Reaction 697 reaction('HOC6H4CH3 + OH <=> OC6H4CH3 + H2O', [6.000000e+12, 0.0, 0.0]) # 88-HE-MAL # Reaction 698 reaction('HOC6H4CH3 + H <=> OC6H4CH3 + H2', [1.150000e+14, 0.0, 12400.0]) # 88-HE-MAL # Reaction 699 reaction('HOC6H4CH3 + H <=> C6H5CH3 + OH', [2.210000e+13, 0.0, 7910.0]) # 88-HE-MAL # Reaction 700 reaction('HOC6H4CH3 + H <=> C6H5OH + CH3', [1.200000e+13, 0.0, 5148.0]) # 92-EMD-BRE, est. # Reaction of benzoyl radical (C6H5CO) # Reaction 701 reaction('C6H5CO <=> C6H5 + CO', [5.270000e+14, 0.0, 29013.0]) # 00-NAM-LIN (rep 5/1) # Reactions of benzene (C6H6) # Reaction 702 falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[6.600000e+75, -16.3, 7000.0], efficiencies='CH4:2.0 CO2:2.0 H2:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) # (HW, RRKM) # Reaction 703 reaction('C6H6 + OH <=> C6H5 + H2O', [3.985000e+05, 2.286, 1058.0]) # Fit,AJ # Reaction 704 reaction('C6H6 + OH <=> C6H5OH + H', [1.300000e+13, 0.0, 10600.0]) # 92BAU/COB # Reaction 705 reaction('C6H6 + O <=> C6H5O + H', [1.390000e+13, 0.0, 4910.0]) # 50% split 82-NIC-GUM # Reaction 706 reaction('C6H6 + O <=> C5H5 + HCO', [1.390000e+13, 0.0, 4530.0]) # 50% split based on McKinnon # Reaction 707 reaction('C6H5 + H2 <=> C6H6 + H', [5.707000e+04, 2.43, 6273.0]) # 97-MEB-LIN # Reactions of phenyl radical (C6H5) # Reaction 708 falloff_reaction('C6H5 (+ M) <=> o-C6H4 + H (+ M)', kf=[4.300000e+12, 0.616, 77313.0], kf0=[1.000000e+84, -18.866, 90064.0], efficiencies='CH4:2.0 CO2:2.0 H2:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.902, T3=696.0, T1=358.0, T2=3856.0)) # RRKM 00-HAI-FRE # Reaction 709 reaction('C6H5 + H <=> o-C6H4 + H2', [2.000000e+11, 1.1, 24500.0]) # 01-MEB-LIN 1 atm # Reaction 710 reaction('C6H5 + O2 <=> C6H5O + O', [2.600000e+13, 0.0, 6120.0]) # 94-FRA-HER # Reaction 711 reaction('C6H5 + O2 <=> C6H4O2 + H', [3.000000e+13, 0.0, 8980.0]) # 94-FRA-HER # Reaction 712 reaction('C6H5 + O <=> C5H5 + CO', [1.000000e+14, 0.0, 0.0]) # 94-FRA-HER # Reaction 713 reaction('C6H5 + OH <=> C6H5O + H', [3.000000e+13, 0.0, 0.0]) # Est. # Reaction 714 reaction('C6H5 + HO2 <=> C6H5O + OH', [3.000000e+13, 0.0, 0.0]) # Est. # Reaction 715 reaction('C6H5 + HO2 <=> C6H6 + O2', [1.000000e+12, 0.0, 0.0]) # Estimated, 10/01 # Reaction 716 reaction('C6H5 + CH4 <=> C6H6 + CH3', [3.890000e-03, 4.57, 5256.0]) # 99-TOK-LIN (added 5/1) # Reaction 717 reaction('C6H5 + C2H6 <=> C6H6 + C2H5', [2.100000e+11, 0.0, 4443.0]) # 01-PAR-LIN (added 5/2) # Reaction 718 reaction('C6H5 + CH2O <=> C6H6 + HCO', [8.550000e+04, 2.19, 38.0]) # 00-CHO-LIN (added 5/1) # C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 0.026 atm # C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 0.118 atm # C6H5 + C6H5 = BIPHENYL 2.000E+19 -2.050 2900.00 ! 97-WAN-FRE, 1 atm # C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 0.026 atm # C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 0.118 atm # C6H6 + C6H5 = BIPHENYL+H 1.100E+23 -2.920 15890.00 ! 97-WAN-FRE, 1 atm # Reactions of benzoquinone (p-C6H4O2) # Reaction 719 reaction('C6H4O2 <=> C5H4O + CO', [7.400000e+11, 0.0, 59000.0]) # 94-FRA-HER # Reaction 720 reaction('C6H4O2 + H <=> CO + C5H5O(1,3)', [4.300000e+09, 1.45, 3900.0]) # est. HW k = kinf[C6H6 + H] # Reaction 721 reaction('C6H4O2 + O <=> 2 CO + C2H2 + CH2CO', [3.000000e+13, 0.0, 5000.0]) # est. HW, ?? # Reactions of phenoxy radical (C6H5O) # Reaction 722 reaction('C6H5O + H <=> C5H5 + HCO', [1.000000e+13, 0.0, 12000.0]) # added 9/25 # Reaction 723 reaction('C6H5O + H <=> C5H6 + CO', [5.000000e+13, 0.0, 0.0]) # added 9/25 # Reaction 724 reaction('C6H5O <=> CO + C5H5', [3.760000e+54, -12.06, 72800.0]) # DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) # Reaction 725 reaction('C6H5O + O <=> C6H4O2 + H', [2.600000e+10, 0.47, 795.0]) # MEB-LIN-95 (added 9/23) # Reactions of phenol (C6H5OH) # Reaction 726 reaction('C6H5OH <=> C5H6 + CO', [1.000000e+12, 0.0, 60808.0]) # 98-HOR-FRA (added 9/25) # Reaction 727 reaction('C6H5OH + OH <=> C6H5O + H2O', [2.950000e+06, 2.0, -1312.0]) # 90-KNI-KOC # Reaction 728 reaction('C6H5OH + H <=> C6H5O + H2', [1.150000e+14, 0.0, 12398.0]) # 88-HE-MAL # Reaction 729 reaction('C6H5OH + O <=> C6H5O + OH', [2.810000e+13, 0.0, 7352.0]) # 92-EMD-BRE, est. as 1/6 of CH3C6H4CH3 + O from 82-NIC-GUM # Reaction 730 reaction('C6H5OH + C2H3 <=> C6H5O + C2H4', [6.000000e+12, 0.0, 0.0]) # 92-EMD-BRE, est. from phenol + OH # Reaction 731 reaction('C6H5OH + nC4H5 <=> C6H5O + C4H6', [6.000000e+12, 0.0, 0.0]) # 92-EMD-BRE, est. from phenol + OH # Reaction 732 reaction('C6H5OH + C6H5 <=> C6H5O + C6H6', [4.910000e+12, 0.0, 4400.0]) # 88-FAH-STE # Reactions of cyclopentadiene (C5H6) # Reaction 733 reaction('C5H6 + H <=> C2H2 + aC3H5', [7.740000e+36, -6.18, 32890.0]) # 98-ZHO-BOZ # Reaction 734 reaction('C5H6 + H <=> lC5H7', [8.270000e+126, -32.3, 82348.0]) # 02-MOS-LIN # Reaction 735 reaction('C5H6 + H <=> C5H5 + H2', [3.030000e+08, 1.71, 5590.0]) # 02-MOS-LIN # Reaction 736 reaction('C5H6 + O <=> C5H5 + OH', [4.770000e+04, 2.71, 1106.0]) # 98-ZHO-BOZ est. # Reaction 737 reaction('C5H6 + O <=> C5H5O(1,3) + H', [8.910000e+12, -0.15, 590.0], options='duplicate') # 98-ZHO-BOZ, C5H5O1_1 # Reaction 738 reaction('C5H6 + O <=> C5H5O(1,3) + H', [5.600000e+12, -0.06, 200.0], options='duplicate') # 98-ZHO-BOZ, C5H5O1_2 # Reaction 739 reaction('C5H6 + O <=> nC4H5 + CO + H', [8.700000e+51, -11.09, 33240.0]) # 98-ZHO-BOZ # Reaction 740 reaction('C5H6 + OH <=> C5H5 + H2O', [3.080000e+06, 2.0, 0.0]) # 98-ZHO-BOZ est. # Reaction 741 reaction('C5H6 + HO2 <=> C5H5 + H2O2', [1.100000e+04, 2.6, 12900.0]) # 98-ZHO-BOZ est. # Reaction 742 reaction('C5H6 + O2 <=> C5H5 + HO2', [4.000000e+13, 0.0, 37150.0]) # 98-ZHO-BOZ est. # Reaction 743 reaction('C5H6 + HCO <=> C5H5 + CH2O', [1.080000e+08, 1.9, 16000.0]) # 98-ZHO-BOZ est. # Reaction 744 reaction('C5H6 + CH3 <=> C5H5 + CH4', [1.800000e-01, 4.0, 0.0]) # 98-ZHO-BOZ est. # Reaction 745 falloff_reaction('C5H5 + H (+ M) <=> C5H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[4.400000e+80, -18.28, 12994.0], efficiencies='CH4:2.0 CO2:2.0 H2:2.0 CO:1.5 H2O:6.0', falloff=Troe(A=0.068, T3=400.7, T1=4135.8, T2=5501.9)) # 92-EMD-BRE, est., 94-FRA-HER # 96-DAV-WAN, 97-WAN-FRE # Reactions of cyclopentadienyl radical (C5H5) # Reaction 746 reaction('C5H5 + O2 <=> C5H5O(2,4) + O', [7.780000e+15, -0.73, 48740.0]) # 10/18 # Reaction 747 reaction('C5H5 + O <=> C5H5O(2,4)', [1.120000e-12, 5.87, -17310.0]) # 10/18 # Reaction 748 reaction('C5H5 + O <=> C5H4O + H', [5.810000e+13, -0.02, 20.0]) # 98-ZHO-BOZ # Reaction 749 reaction('C5H5 + O <=> nC4H5 + CO', [3.200000e+13, -0.17, 440.0]) # ZHO-BOZ-98 added 10/08 # Reaction 750 reaction('C5H5 + OH <=> C5H4OH + H', [3.510000e+57, -12.18, 48350.0]) # 98-ZHO-BOZ # Reaction 751 reaction('C5H5 + OH <=> C5H5O(2,4) + H', [1.360000e+51, -10.46, 57100.0]) # 10/18 # Reaction 752 reaction('C5H5 + HO2 <=> C5H5O(2,4) + OH', [6.270000e+29, -4.69, 11650.0]) # 10/18 # Reaction 753 reaction('C5H5 + OH <=> C5H5OH', [6.490000e+14, -0.85, -2730.0], options='duplicate') # 98-ZHO-BOZ, C5H5OH # Reaction 754 reaction('C5H5 + OH <=> C5H5OH', [1.150000e+43, -8.76, 18730.0], options='duplicate') # 98-ZHO-BOZ, 1-C5H5OH # Reaction 755 reaction('C5H5 + OH <=> C5H5OH', [1.060000e+59, -13.08, 33450.0], options='duplicate') # 98-ZHO-BOZ, 2-C5H5OH # Reaction 756 reaction('C5H5 + O2 <=> C5H4O + OH', [1.800000e+12, 0.08, 18000.0]) # RRKM 1 atm # C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12) # Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH) # Reaction 757 reaction('C5H5OH + H <=> C5H5O(2,4) + H2', [1.150000e+14, 0.0, 15400.0]) # as C6H5OH + H = C6H5O + H2 + 3 kcal/mol E barrier # Reaction 758 reaction('C5H5OH + H <=> C5H4OH + H2', [1.200000e+05, 2.5, 1492.0]) # est. C5H6 + H = C5H5 + H2 # Reaction 759 reaction('C5H5OH + OH <=> C5H5O(2,4) + H2O', [6.000000e+12, 0.0, 0.0]) # as C6H5OH + OH = C6H5O + H2O # Reaction 760 reaction('C5H5OH + OH <=> C5H4OH + H2O', [3.080000e+06, 2.0, 0.0]) # est. C5H6 + OH = C5H5 + H2O # Reaction 761 reaction('C5H5O(2,4) + H <=> C5H5OH', [1.000000e+14, 0.0, 0.0]) # est. HW # Reactions of C5H5O(2,4) # Reaction 762 reaction('C5H5O(2,4) <=> C5H4O + H', [2.000000e+13, 0.0, 30000.0]) # (est. HW) # Reaction 763 reaction('C5H5O(2,4) + O2 <=> C5H4O + HO2', [1.000000e+11, 0.0, 0.0]) # (est. HW) # Reactions of C5H5O(1,3) # Reaction 764 reaction('C5H4O + H <=> C5H5O(1,3)', [2.000000e+13, 0.0, 2000.0]) # Est. HW, see notes # Reaction 765 reaction('C5H5O(1,3) <=> c-C4H5 + CO', [1.000000e+12, 0.0, 36000.0]) # Est. (very rough) from C6H5O # Reaction 766 reaction('C5H5O(1,3) + O2 <=> C5H4O + HO2', [1.000000e+11, 0.0, 0.0]) # Est. HW # Reactions of cyclopentadienone (C5H4O) # Reaction 767 reaction('C5H4OH <=> C5H4O + H', [2.100000e+13, 0.0, 48000.0]) # Est. EBG # Reaction 768 reaction('C5H4O <=> 2 C2H2 + CO', [6.200000e+41, -7.87, 98700.0]) # RRKM (10/18) # Reaction 769 reaction('C5H4O + H <=> CO + c-C4H5', [4.300000e+09, 1.45, 3900.0]) # Est. HW = C6H6 + H kinf, possiblly too large # Reaction 770 reaction('C5H4O + O <=> CO + HCO + C3H3', [6.200000e+08, 1.45, -858.0]) # Est. HW = C4H6 + O # Ractions of c-C4H5 # Reaction 771 reaction('c-C4H5 + H <=> C4H6', [1.000000e+13, 0.0, 0.0]) # Est. HW, fast c-C4H6 -> C4H6 - Lifshitz # Reaction 772 reaction('c-C4H5 + H <=> C2H4 + C2H2', [1.000000e+13, 0.0, 0.0]) # Est. HW # Reaction 773 reaction('c-C4H5 + O <=> CH2CHO + C2H2', [1.000000e+14, 0.0, 0.0]) # Est. HW # Reaction 774 reaction('c-C4H5 + O2 <=> CH2CHO + CH2CO', [4.800000e+11, 0.0, 19000.0]) # Est. HW, C3H5+O2 # Reaction 775 reaction('c-C4H5 <=> C4H4 + H', [3.000000e+12, 0.0, 52000.0]) # Est. HW # Reaction 776 reaction('c-C4H5 <=> C2H3 + C2H2', [2.000000e+12, 0.0, 58000.0]) # Est. HW # Reactions of 1,4-pentadien-3-yl (l-C5H7) # Reaction 777 reaction('aC3H5 + C2H3 <=> lC5H7 + H', [1.000000e+13, 0.0, 0.0]) # Est. # Reaction 778 reaction('lC5H7 + O <=> C2H3CHO + C2H3', [5.000000e+13, 0.0, 0.0]) # Est. # Reaction 779 reaction('lC5H7 + OH <=> C2H3CHO + C2H4', [2.000000e+13, 0.0, 0.0]) # Est. # END OF USC MECH II # Reactions of 1-penten-X-yl radicals # Reaction 780 reaction('PXC5H9 <=> C5H8-13 + H', [2.480000e+53, -12.3, 52000.0]) # =(C4H7)1 atm # Reaction 781 falloff_reaction('PXC5H9 + H (+ M) <=> C5H10 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =nC3H7+H # Reaction 782 reaction('PXC5H9 + H <=> CH3 + C4H7', [2.000000e+21, -2.0, 11000.0]) # Estimated # Reaction 783 reaction('PXC5H9 + HO2 <=> CH2O + OH + C4H7', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 784 reaction('PXC5H9 + HCO <=> C5H10 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 785 reaction('PXC5H9 <=> C2H4 + aC3H5', [1.040000e+12, -0.37, 25124.0]) # 08/TSAwip !BS # Reaction 786 reaction('cC5H9 <=> PXC5H9', [2.150000e+12, -0.3, 33721.0]) # 08/TSAwip !BS # Reaction 787 reaction('cC5H9 <=> cC5H8 + H', [6.530000e+11, -0.55, 33140.0]) # 08/TSAwip !BS # Reaction 788 reaction('SXC5H9 <=> C5H8-13 + H', [3.500000e+08, -1.35, 32487.0]) # 08/TSAwip !BS # Reaction 789 reaction('SXC5H9 <=> C3H6 + C2H3', [7.410000e+11, 0.56, 37213.0]) # 06/TSA !BS # Reaction 790 reaction('SXC5H9 <=> C5H8-14 + H', [5.690000e-09, -1.17, 37097.0]) # 08/TSAwip !BS # Reaction 791 reaction('SXC5H9 <=> PXCH2-3-1C4H7', [5.520000e+08, -1.42, 14609.0]) # 08/TSAwip !BS # Reaction 792 reaction('PXCH2-3-1C4H7 <=> C4H6 + CH3', [4.600000e+11, 0.41, 31254.0]) # 08/TSAwip !BS # Reaction 793 reaction('SAXC5H9 <=> CH3 + C4H6', [5.700000e+12, -0.1, 35891.0]) # 08/TSAwip !BS # Reactions of C5H10 # Reaction 794 reaction('C5H10 <=> C2H5 + aC3H5', [7.240000e+22, -1.94, 75470.0]) # 08/TSAwip !BS # Reaction 795 reaction('C5H10 <=> C3H6 + C2H4', [1.620000e+06, 1.81, 53454.0]) # 08/TSAwip !BS # Reaction 796 reaction('C5H10 + H <=> C2H4 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 797 reaction('C5H10 + H <=> C3H6 + C2H5', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 798 reaction('C5H10 + H <=> SAXC5H9 + H2', [5.400000e+04, 2.5, -1900.0]) # 05/TO-BU !BS # Reaction 799 reaction('C5H10 + H <=> PXC5H9 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 800 reaction('C5H10 + H <=> SXC5H9 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 801 reaction('C5H10 + O <=> pC4H9 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 802 reaction('C5H10 + O <=> PXC5H9 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 803 reaction('C5H10 + OH <=> PXC5H9 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 804 reaction('C5H10 + O2 <=> PXC5H9 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 805 reaction('C5H10 + HO2 <=> PXC5H9 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 806 reaction('C5H10 + CH3 <=> PXC5H9 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Beta-scission Reactions of pentyl radicals # Reaction 807 falloff_reaction('PXC5H11 (+ M) <=> C2H4 + nC3H7 (+ M)', kf=[1.000000e+13, 0.0, 28366.4], kf0=[7.100000e-35, 15.411, -600.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-5.91, T3=333.0, T1=28.0, T2=50000.0)) # 98TSA !BS # Reaction 808 falloff_reaction('SXC5H11 (+ M) <=> C3H6 + C2H5 (+ M)', kf=[8.000000e+12, 0.0, 27392.8], kf0=[3.700000e-33, 14.91, -600.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-6.53, T3=333.0, T1=28.0, T2=50000.0)) # 98TSA !BS # Reaction 809 falloff_reaction('S2XC5H11 (+ M) <=> C4H81 + CH3 (+ M)', kf=[1.800000e+13, 0.0, 29348.0], kf0=[4.000000e-39, 16.782, -600.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-7.03, T3=314.0, T1=28.0, T2=50000.0)) # 98TSA !BS # Reactions of SXC5H11 # C3H6+C2H5 = SXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS # Reaction 810 falloff_reaction('SXC5H11 + H (+ M) <=> NC5H12 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # SXC5H11+H = nC3H7+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) # Reaction 811 reaction('SXC5H11 + H <=> nC3H7 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # SXC5H11+H = nC3H7+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) # Reaction 812 reaction('SXC5H11 + H <=> C5H10 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 813 reaction('SXC5H11 + O <=> CH3CHO + nC3H7', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 814 reaction('SXC5H11 + OH <=> C5H10 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 815 reaction('SXC5H11 + O2 <=> C5H10 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 816 reaction('SXC5H11 + HO2 <=> CH3CHO + nC3H7 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 817 reaction('SXC5H11 + HCO <=> NC5H12 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 818 reaction('SXC5H11 + CH3 <=> CH4 + C5H10', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reaction 819 falloff_reaction('PXC5H11 + H (+ M) <=> NC5H12 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC5H11+H = nC3H7+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 820 reaction('PXC5H11 + H <=> nC3H7 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC5H11+H = nC3H7+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 821 reaction('PXC5H11 + H <=> C5H10 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 822 reaction('PXC5H11 + O <=> pC4H9 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 823 reaction('PXC5H11 + OH <=> C5H10 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 824 reaction('PXC5H11 + O2 <=> C5H10 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 825 reaction('PXC5H11 + HCO <=> NC5H12 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 826 reaction('PXC5H11 + CH3 <=> C5H10 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of NC5H12 # Reaction 827 reaction('pC4H9 + CH3 <=> NC5H12', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 828 reaction('nC3H7 + C2H5 <=> NC5H12', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 829 reaction('NC5H12 + OH <=> PXC5H11 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 830 reaction('NC5H12 + OH <=> SXC5H11 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 831 reaction('NC5H12 + OH <=> S2XC5H11 + H2O', [5.720000e+06, 1.81, -1015.4]) # 09SI/MI # Reaction 832 reaction('NC5H12 + O2 <=> PXC5H11 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 833 reaction('NC5H12 + O2 <=> SXC5H11 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 834 reaction('NC5H12 + O2 <=> S2XC5H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 835 reaction('NC5H12 + HO2 <=> PXC5H11 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 836 reaction('NC5H12 + HO2 <=> SXC5H11 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 837 reaction('NC5H12 + HO2 <=> S2XC5H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 838 reaction('NC5H12 + H <=> PXC5H11 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 839 reaction('NC5H12 + H <=> SXC5H11 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 840 reaction('NC5H12 + H <=> S2XC5H11 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 841 reaction('NC5H12 + O <=> PXC5H11 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 842 reaction('NC5H12 + O <=> SXC5H11 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 843 reaction('NC5H12 + O <=> S2XC5H11 + OH', [1.820000e+01, 3.75, 825.0]) # 10LV # Reaction 844 reaction('NC5H12 + CH3 <=> PXC5H11 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 845 reaction('NC5H12 + CH3 <=> SXC5H11 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 846 reaction('NC5H12 + CH3 <=> S2XC5H11 + CH4', [1.410000e-07, 5.89, 4768.0]) # 10LV # Reactions of 1-hexen-X-yl radicals # PXC6H11 = C6H10-13+H 1.85E+48 -10.50 51770.0 !=(C4H7) 10 atm # Reaction 847 reaction('PXC6H11 <=> C6H10-13 + H', [2.480000e+53, -12.3, 52000.0]) # =(C4H7) 1 atm # Reaction 848 falloff_reaction('PXC6H11 + H (+ M) <=> C6H12 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 849 reaction('PXC6H11 + H <=> CH3 + PXC5H9', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 850 reaction('PXC6H11 + H <=> C6H10-13 + H2', [1.800000e+12, 0.0, 0.0]) # = nC3H7+H # Reaction 851 reaction('PXC6H11 + O2 <=> C6H10-13 + HO2', [1.000000e+11, 0.0, 0.0]) # =(C4H7+O2) # Reaction 852 reaction('PXC6H11 + HO2 <=> CH2O + OH + PXC5H9', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 853 reaction('PXC6H11 + HCO <=> C6H12 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 854 reaction('PXC6H11 + CH3 <=> C6H10-13 + CH4', [1.100000e+13, 0.0, 0.0]) # = nC3H7+CH3 # Reactions of C6H12 # Reaction 855 reaction('C6H12 <=> aC3H5 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 856 reaction('C6H12 <=> C3H6 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 857 reaction('C6H12 + H <=> C2H4 + pC4H9', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 858 reaction('C6H12 + H <=> C3H6 + nC3H7', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 859 reaction('C6H12 + H <=> PXC6H11 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 860 reaction('C6H12 + H <=> SXC6H11 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 861 reaction('C6H12 + H <=> S2XC6H11 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 862 reaction('C6H12 + H <=> SAXC6H11 + H2', [5.400000e+04, 2.5, -1900.0]) # 05/TO-BU !BS # Reaction 863 reaction('C6H12 + O <=> PXC5H11 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 864 reaction('C6H12 + O <=> PXC6H11 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 865 reaction('C6H12 + OH <=> PXC6H11 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 866 reaction('C6H12 + O2 <=> PXC6H11 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 867 reaction('C6H12 + HO2 <=> PXC6H11 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 868 reaction('C6H12 + CH3 <=> PXC6H11 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC6H13 # Beta-scission Reactions of hexyl radicals # Reaction 869 falloff_reaction('PXC6H13 (+ M) <=> C2H4 + pC4H9 (+ M)', kf=[1.020000e+12, 0.3, 27273.6], kf0=[7.100000e-35, 15.411, -600.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-5.91, T3=333.0, T1=28.0, T2=50000.0)) # 07TSA !B # Reaction 870 falloff_reaction('SXC6H13 (+ M) <=> C3H6 + nC3H7 (+ M)', kf=[4.470000e+11, 0.57, 28044.5], kf0=[3.700000e-33, 14.91, -600.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-6.53, T3=333.0, T1=28.0, T2=50000.0)) # 07TSA !B # Reaction 871 falloff_reaction('S2XC6H13 (+ M) <=> C2H5 + C4H81 (+ M)', kf=[3.550000e+12, 0.29, 28296.9], kf0=[4.500000e-26, 13.09, -600.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-0.74, T3=308.0, T1=28.0, T2=50000.0)) # 07TSA !B # Reaction 872 falloff_reaction('S2XC6H13 (+ M) <=> C5H10 + CH3 (+ M)', kf=[8.130000e+10, 0.78, 29648.0], kf0=[4.000000e-39, 16.782, -600.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-7.03, T3=314.0, T1=28.0, T2=50000.0)) # 07TSA !B # PXC6H13+H = pC4H9+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 873 reaction('PXC6H13 + H <=> pC4H9 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC6H13+H = pC4H9+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 874 reaction('PXC6H13 + H <=> C6H12 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 875 reaction('PXC6H13 + O <=> PXC5H11 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 876 reaction('PXC6H13 + OH <=> C6H12 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 877 reaction('PXC6H13 + O2 <=> C6H12 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 878 reaction('PXC6H13 + HO2 <=> PXC5H11 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 879 reaction('PXC6H13 + HCO <=> NC6H14 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 880 reaction('PXC6H13 + CH3 <=> C6H12 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC6H13 # C3H6+nC3H7 = SXC6H13 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B # Reaction 881 falloff_reaction('SXC6H13 + H (+ M) <=> NC6H14 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Reaction 882 reaction('SXC6H13 + H <=> pC4H9 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 883 reaction('SXC6H13 + H <=> C6H12 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 884 reaction('SXC6H13 + O <=> CH3CHO + pC4H9', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 885 reaction('SXC6H13 + OH <=> C6H12 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 886 reaction('SXC6H13 + O2 <=> C6H12 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 887 reaction('SXC6H13 + HO2 <=> CH3CHO + pC4H9 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 888 reaction('SXC6H13 + HCO <=> NC6H14 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 889 reaction('SXC6H13 + CH3 <=> CH4 + C6H12', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reactions of S2XC6H13 # Reaction 890 reaction('S2XC6H13 + O2 <=> C6H12 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC6H14 # Reaction 891 reaction('PXC5H11 + CH3 <=> NC6H14', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 892 reaction('pC4H9 + C2H5 <=> NC6H14', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 893 reaction('nC3H7 + nC3H7 <=> NC6H14', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 894 reaction('NC6H14 + OH <=> PXC6H13 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 895 reaction('NC6H14 + OH <=> SXC6H13 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 896 reaction('NC6H14 + OH <=> S2XC6H13 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 897 reaction('NC6H14 + O2 <=> PXC6H13 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 898 reaction('NC6H14 + O2 <=> SXC6H13 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 899 reaction('NC6H14 + O2 <=> S2XC6H13 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 900 reaction('NC6H14 + HO2 <=> PXC6H13 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 901 reaction('NC6H14 + HO2 <=> SXC6H13 + H2O2', [1.420000e+04, 2.77, 14913.0]) # = (C3H8+HO2)*2 # Reaction 902 reaction('NC6H14 + HO2 <=> S2XC6H13 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 903 reaction('NC6H14 + H <=> PXC6H13 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 904 reaction('NC6H14 + H <=> SXC6H13 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 905 reaction('NC6H14 + H <=> S2XC6H13 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 906 reaction('NC6H14 + O <=> PXC6H13 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 907 reaction('NC6H14 + O <=> SXC6H13 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 908 reaction('NC6H14 + O <=> S2XC6H13 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 909 reaction('NC6H14 + CH3 <=> PXC6H13 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 910 reaction('NC6H14 + CH3 <=> SXC6H13 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 911 reaction('NC6H14 + CH3 <=> S2XC6H13 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC7H13 # Reaction 912 falloff_reaction('PXC7H13 + H (+ M) <=> C7H14 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 913 reaction('PXC7H13 + H <=> CH3 + PXC6H11', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 914 reaction('PXC7H13 + HO2 <=> CH2O + OH + PXC6H11', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 915 reaction('PXC7H13 + HCO <=> C7H14 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 916 reaction('C2H4 + PXC5H9 <=> PXC7H13', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C7H14 # Reaction 917 reaction('C7H14 <=> pC4H9 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 918 reaction('C7H14 <=> C4H81 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 919 reaction('C7H14 + H <=> C2H4 + PXC5H11', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 920 reaction('C7H14 + H <=> C3H6 + pC4H9', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 921 reaction('C7H14 + H <=> PXC7H13 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 922 reaction('C7H14 + O <=> PXC6H13 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 923 reaction('C7H14 + O <=> PXC7H13 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 924 reaction('C7H14 + OH <=> PXC7H13 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 925 reaction('C7H14 + O2 <=> PXC7H13 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 926 reaction('C7H14 + HO2 <=> PXC7H13 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 927 reaction('C7H14 + CH3 <=> PXC7H13 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC7H15 # C2H4+PXC5H11 = PXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B # Beta-scission Reactions of heptyl radicals # Reaction 928 falloff_reaction('PXC7H15 (+ M) <=> C2H4 + PXC5H11 (+ M)', kf=[7.940000e+11, 0.33, 27210.0], kf0=[2.800000e-44, 18.729, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-14.66, T3=219.0, T1=28.0, T2=50000.0)) # 08TSAa !B # Reaction 929 falloff_reaction('SXC7H15 (+ M) <=> pC4H9 + C3H6 (+ M)', kf=[5.010000e+11, 0.56, 28092.2], kf0=[8.900000e-39, 16.934, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.27, T3=223.0, T1=28.0, T2=50000.0)) # 08TSAa !B # Reaction 930 falloff_reaction('S2XC7H15 (+ M) <=> nC3H7 + C4H81 (+ M)', kf=[2.950000e+12, 0.31, 28257.1], kf0=[2.000000e-38, 16.814, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.96, T3=221.0, T1=28.0, T2=50000.0)) # 08TSAa !B # Reaction 931 falloff_reaction('S2XC7H15 (+ M) <=> C6H12 + CH3 (+ M)', kf=[1.100000e+11, 0.75, 29401.6], kf0=[1.060000e-42, 18.004, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.94, T3=217.0, T1=28.0, T2=50000.0)) # 08TSAa !B # Reaction 932 falloff_reaction('S3XC7H15 (+ M) <=> C2H5 + C5H10 (+ M)', kf=[5.890000e+12, 0.31, 28257.1], kf0=[2.100000e-38, 16.897, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.54, T3=224.0, T1=28.0, T2=50000.0)) # 08TSAa !B # Reaction 933 falloff_reaction('PXC7H15 + H (+ M) <=> NC7H16 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC7H15+H = PXC5H11+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 934 reaction('PXC7H15 + H <=> PXC5H11 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC7H15+H = PXC5H11+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 935 reaction('PXC7H15 + H <=> C7H14 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 936 reaction('PXC7H15 + O <=> PXC6H13 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 937 reaction('PXC7H15 + OH <=> C7H14 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 938 reaction('PXC7H15 + O2 <=> C7H14 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 939 reaction('PXC7H15 + HO2 <=> PXC6H13 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 940 reaction('PXC7H15 + HCO <=> NC7H16 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 941 reaction('PXC7H15 + CH3 <=> C7H14 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC7H15 # Reaction 942 reaction('SXC7H15 + H <=> PXC5H11 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 943 reaction('SXC7H15 + H <=> C7H14 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 944 reaction('SXC7H15 + O <=> CH3CHO + PXC5H11', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 945 reaction('SXC7H15 + OH <=> C7H14 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 946 reaction('SXC7H15 + O2 <=> C7H14 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 947 reaction('SXC7H15 + HO2 <=> CH3CHO + PXC5H11 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 948 reaction('SXC7H15 + HCO <=> NC7H16 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 949 reaction('SXC7H15 + CH3 <=> CH4 + C7H14', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # LOW / 2.31E+28 -4.27 1831.0 / # TROE / 0.565 60000.0 534.2 3007.2 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ # Reaction 950 reaction('S2XC7H15 + O2 <=> C7H14 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of S3XC7H15 # C2H5+C5H10 = S3XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B # Reaction 951 reaction('S3XC7H15 + O2 <=> C7H14 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC7H16 # Reaction 952 reaction('PXC6H13 + CH3 <=> NC7H16', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 953 reaction('PXC5H11 + C2H5 <=> NC7H16', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 954 reaction('pC4H9 + nC3H7 <=> NC7H16', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 955 reaction('NC7H16 + OH <=> PXC7H15 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 956 reaction('NC7H16 + OH <=> SXC7H15 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 957 reaction('NC7H16 + OH <=> S2XC7H15 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 958 reaction('NC7H16 + OH <=> S3XC7H15 + H2O', [5.620000e+11, 0.32, 846.5]) # 09SI/MI # Reaction 959 reaction('NC7H16 + O2 <=> PXC7H15 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 960 reaction('NC7H16 + O2 <=> SXC7H15 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 961 reaction('NC7H16 + O2 <=> S2XC7H15 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 962 reaction('NC7H16 + O2 <=> S3XC7H15 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 963 reaction('NC7H16 + HO2 <=> PXC7H15 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 964 reaction('NC7H16 + HO2 <=> SXC7H15 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 965 reaction('NC7H16 + HO2 <=> S2XC7H15 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 966 reaction('NC7H16 + HO2 <=> S3XC7H15 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 967 reaction('NC7H16 + H <=> PXC7H15 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 968 reaction('NC7H16 + H <=> SXC7H15 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 969 reaction('NC7H16 + H <=> S2XC7H15 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 970 reaction('NC7H16 + H <=> S3XC7H15 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 971 reaction('NC7H16 + O <=> PXC7H15 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 972 reaction('NC7H16 + O <=> SXC7H15 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 973 reaction('NC7H16 + O <=> S2XC7H15 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 974 reaction('NC7H16 + O <=> S3XC7H15 + OH', [1.820000e+01, 3.75, 825.0]) # 10LV # Reaction 975 reaction('NC7H16 + CH3 <=> PXC7H15 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 976 reaction('NC7H16 + CH3 <=> SXC7H15 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 977 reaction('NC7H16 + CH3 <=> S2XC7H15 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 978 reaction('NC7H16 + CH3 <=> S3XC7H15 + CH4', [1.410000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC8H15 # Reaction 979 falloff_reaction('PXC8H15 + H (+ M) <=> C8H16 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 980 reaction('PXC8H15 + H <=> CH3 + PXC7H13', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 981 reaction('PXC8H15 + HO2 <=> CH2O + OH + PXC7H13', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 982 reaction('PXC8H15 + HCO <=> C8H16 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 983 reaction('C2H4 + PXC6H11 <=> PXC8H15', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C8H16 # C8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B # LOW / 6.26E+38 -6.66 7000.0 / # TROE / 1.000 1000.0 1310.0 48097.0 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ # C8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B # LOW / 8.70E+42 -7.50 4721.8 / # TROE / 1.000 1000.0 645.4 6844.3 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ # Reaction 984 reaction('C8H16 <=> PXC5H11 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 985 reaction('C8H16 <=> C5H10 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 986 reaction('C8H16 + H <=> C2H4 + PXC6H13', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 987 reaction('C8H16 + H <=> C3H6 + PXC5H11', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 988 reaction('C8H16 + H <=> PXC8H15 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 989 reaction('C8H16 + O <=> PXC7H15 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 990 reaction('C8H16 + O <=> PXC8H15 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 991 reaction('C8H16 + OH <=> PXC8H15 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 992 reaction('C8H16 + O2 <=> PXC8H15 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 993 reaction('C8H16 + HO2 <=> PXC8H15 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 994 reaction('C8H16 + CH3 <=> PXC8H15 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC8H17 # Beta-scission Reactions of octyl radicals # Reaction 995 falloff_reaction('PXC8H17 (+ M) <=> C2H4 + PXC6H13 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 996 falloff_reaction('SXC8H17 (+ M) <=> PXC5H11 + C3H6 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 997 falloff_reaction('S2XC8H17 (+ M) <=> pC4H9 + C4H81 (+ M)', kf=[2.040000e+13, 0.04, 28493.6], kf0=[3.000000e-43, 18.43, -602.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.47, T3=208.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 998 falloff_reaction('S2XC8H17 (+ M) <=> C7H14 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 999 falloff_reaction('S3XC8H17 (+ M) <=> nC3H7 + C5H10 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 1000 falloff_reaction('S3XC8H17 (+ M) <=> C6H12 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # 08TSAb !B # Reaction 1001 falloff_reaction('PXC8H17 + H (+ M) <=> NC8H18 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC8H17+H = PXC6H13+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1002 reaction('PXC8H17 + H <=> PXC6H13 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC8H17+H = PXC6H13+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1003 reaction('PXC8H17 + H <=> C8H16 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 1004 reaction('PXC8H17 + O <=> PXC7H15 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1005 reaction('PXC8H17 + OH <=> C8H16 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 1006 reaction('PXC8H17 + O2 <=> C8H16 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 1007 reaction('PXC8H17 + HO2 <=> PXC7H15 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 1008 reaction('PXC8H17 + HCO <=> NC8H18 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 1009 reaction('PXC8H17 + CH3 <=> C8H16 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC8H17 # PXC5H11+C3H6 = SXC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS # Reaction 1010 falloff_reaction('SXC8H17 + H (+ M) <=> NC8H18 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Reaction 1011 reaction('SXC8H17 + H <=> PXC6H13 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 1012 reaction('SXC8H17 + H <=> C8H16 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 1013 reaction('SXC8H17 + O <=> CH3CHO + PXC6H13', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 1014 reaction('SXC8H17 + OH <=> C8H16 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 1015 reaction('SXC8H17 + O2 <=> C8H16 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1016 reaction('SXC8H17 + HO2 <=> CH3CHO + PXC6H13 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 1017 reaction('SXC8H17 + HCO <=> NC8H18 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 1018 reaction('SXC8H17 + CH3 <=> CH4 + C8H16', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reaction 1019 reaction('S2XC8H17 + O2 <=> C8H16 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1020 reaction('S3XC8H17 + O2 <=> C8H16 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC8H18 # Reaction 1021 reaction('PXC7H15 + CH3 <=> NC8H18', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1022 reaction('PXC6H13 + C2H5 <=> NC8H18', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1023 reaction('PXC5H11 + nC3H7 <=> NC8H18', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1024 reaction('pC4H9 + pC4H9 <=> NC8H18', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1025 reaction('NC8H18 + OH <=> PXC8H17 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 1026 reaction('NC8H18 + OH <=> SXC8H17 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 1027 reaction('NC8H18 + OH <=> S2XC8H17 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 1028 reaction('NC8H18 + OH <=> S3XC8H17 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1029 reaction('NC8H18 + O2 <=> PXC8H17 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1030 reaction('NC8H18 + O2 <=> SXC8H17 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 1031 reaction('NC8H18 + O2 <=> S2XC8H17 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1032 reaction('NC8H18 + O2 <=> S3XC8H17 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1033 reaction('NC8H18 + HO2 <=> PXC8H17 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1034 reaction('NC8H18 + HO2 <=> SXC8H17 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 1035 reaction('NC8H18 + HO2 <=> S2XC8H17 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1036 reaction('NC8H18 + HO2 <=> S3XC8H17 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1037 reaction('NC8H18 + H <=> PXC8H17 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 1038 reaction('NC8H18 + H <=> SXC8H17 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1039 reaction('NC8H18 + H <=> S2XC8H17 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1040 reaction('NC8H18 + H <=> S3XC8H17 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1041 reaction('NC8H18 + O <=> PXC8H17 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 1042 reaction('NC8H18 + O <=> SXC8H17 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1043 reaction('NC8H18 + O <=> S2XC8H17 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1044 reaction('NC8H18 + O <=> S3XC8H17 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1045 reaction('NC8H18 + CH3 <=> PXC8H17 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 1046 reaction('NC8H18 + CH3 <=> SXC8H17 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1047 reaction('NC8H18 + CH3 <=> S2XC8H17 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1048 reaction('NC8H18 + CH3 <=> S3XC8H17 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC9H17 # Reaction 1049 falloff_reaction('PXC9H17 + H (+ M) <=> C9H18 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 1050 reaction('PXC9H17 + H <=> CH3 + PXC8H15', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 1051 reaction('PXC9H17 + HO2 <=> CH2O + OH + PXC8H15', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 1052 reaction('PXC9H17 + HCO <=> C9H18 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 1053 reaction('C2H4 + PXC7H13 <=> PXC9H17', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C9H18 # Reaction 1054 reaction('C9H18 <=> PXC6H13 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 1055 reaction('C9H18 <=> C6H12 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 1056 reaction('C9H18 + H <=> C2H4 + PXC7H15', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1057 reaction('C9H18 + H <=> C3H6 + PXC6H13', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 1058 reaction('C9H18 + H <=> PXC9H17 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 1059 reaction('C9H18 + O <=> PXC8H17 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1060 reaction('C9H18 + O <=> PXC9H17 + OH', [7.450000e-01, 4.17, 2766.0]) # =(C4H81+O) 2010 # Reaction 1061 reaction('C9H18 + OH <=> PXC9H17 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 1062 reaction('C9H18 + O2 <=> PXC9H17 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1063 reaction('C9H18 + HO2 <=> PXC9H17 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 1064 reaction('C9H18 + CH3 <=> PXC9H17 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC9H19 # C2H4+PXC7H15 = PXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS # Beta-scission Reactions of nonyl radicals # Reaction 1065 falloff_reaction('PXC9H19 (+ M) <=> C2H4 + PXC7H15 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1066 falloff_reaction('SXC9H19 (+ M) <=> C3H6 + PXC6H13 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1067 falloff_reaction('S2XC9H19 (+ M) <=> PXC5H11 + C4H81 (+ M)', kf=[2.040000e+13, 0.04, 28493.6], kf0=[3.000000e-43, 18.43, -602.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.47, T3=208.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1068 falloff_reaction('S2XC9H19 (+ M) <=> C8H16 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1069 falloff_reaction('S3XC9H19 (+ M) <=> pC4H9 + C5H10 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1070 falloff_reaction('S3XC9H19 (+ M) <=> C7H14 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1071 falloff_reaction('S4XC9H19 (+ M) <=> nC3H7 + C6H12 (+ M)', kf=[1.100000e+12, 0.55, 28084.3], kf0=[6.200000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb * 2 !BS # Reaction 1072 falloff_reaction('PXC9H19 + H (+ M) <=> NC9H20 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC9H19+H = PXC7H15+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1073 reaction('PXC9H19 + H <=> PXC7H15 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC9H19+H = PXC7H15+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1074 reaction('PXC9H19 + H <=> C9H18 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 1075 reaction('PXC9H19 + O <=> PXC8H17 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1076 reaction('PXC9H19 + OH <=> C9H18 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 1077 reaction('PXC9H19 + O2 <=> C9H18 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 1078 reaction('PXC9H19 + HO2 <=> PXC8H17 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 1079 reaction('PXC9H19 + HCO <=> NC9H20 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 1080 reaction('PXC9H19 + CH3 <=> C9H18 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC9H19 # C3H6+PXC6H13 = SXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS # Reaction 1081 falloff_reaction('SXC9H19 + H (+ M) <=> NC9H20 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Reaction 1082 reaction('SXC9H19 + H <=> PXC7H15 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 1083 reaction('SXC9H19 + H <=> C9H18 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 1084 reaction('SXC9H19 + O <=> CH3CHO + PXC7H15', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 1085 reaction('SXC9H19 + OH <=> C9H18 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 1086 reaction('SXC9H19 + O2 <=> C9H18 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1087 reaction('SXC9H19 + HO2 <=> CH3CHO + PXC7H15 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 1088 reaction('SXC9H19 + HCO <=> NC9H20 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 1089 reaction('SXC9H19 + CH3 <=> CH4 + C9H18', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reaction 1090 reaction('S2XC9H19 + O2 <=> C9H18 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1091 reaction('S3XC9H19 + O2 <=> C9H18 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1092 reaction('S4XC9H19 + O2 <=> C9H18 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC9H20 # Reaction 1093 reaction('PXC8H17 + CH3 <=> NC9H20', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1094 reaction('PXC7H15 + C2H5 <=> NC9H20', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1095 reaction('PXC6H13 + nC3H7 <=> NC9H20', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1096 reaction('PXC5H11 + pC4H9 <=> NC9H20', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1097 reaction('NC9H20 + OH <=> PXC9H19 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 1098 reaction('NC9H20 + OH <=> SXC9H19 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 1099 reaction('NC9H20 + OH <=> S2XC9H19 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 1100 reaction('NC9H20 + OH <=> S3XC9H19 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1101 reaction('NC9H20 + OH <=> S4XC9H19 + H2O', [5.620000e+11, 0.32, 846.5]) # 09SI/MI # Reaction 1102 reaction('NC9H20 + O2 <=> PXC9H19 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1103 reaction('NC9H20 + O2 <=> SXC9H19 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 1104 reaction('NC9H20 + O2 <=> S2XC9H19 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1105 reaction('NC9H20 + O2 <=> S3XC9H19 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1106 reaction('NC9H20 + O2 <=> S4XC9H19 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1107 reaction('NC9H20 + HO2 <=> PXC9H19 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1108 reaction('NC9H20 + HO2 <=> SXC9H19 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 1109 reaction('NC9H20 + HO2 <=> S2XC9H19 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1110 reaction('NC9H20 + HO2 <=> S3XC9H19 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1111 reaction('NC9H20 + HO2 <=> S4XC9H19 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1112 reaction('NC9H20 + H <=> PXC9H19 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 1113 reaction('NC9H20 + H <=> SXC9H19 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1114 reaction('NC9H20 + H <=> S2XC9H19 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1115 reaction('NC9H20 + H <=> S3XC9H19 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1116 reaction('NC9H20 + H <=> S4XC9H19 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 1117 reaction('NC9H20 + O <=> PXC9H19 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 1118 reaction('NC9H20 + O <=> SXC9H19 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1119 reaction('NC9H20 + O <=> S2XC9H19 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1120 reaction('NC9H20 + O <=> S3XC9H19 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1121 reaction('NC9H20 + O <=> S4XC9H19 + OH', [1.820000e+01, 3.75, 825.0]) # 10LV # Reaction 1122 reaction('NC9H20 + CH3 <=> PXC9H19 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 1123 reaction('NC9H20 + CH3 <=> SXC9H19 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1124 reaction('NC9H20 + CH3 <=> S2XC9H19 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1125 reaction('NC9H20 + CH3 <=> S3XC9H19 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1126 reaction('NC9H20 + CH3 <=> S4XC9H19 + CH4', [1.410000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC10H19 # Reaction 1127 falloff_reaction('PXC10H19 + H (+ M) <=> C10H20 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 1128 reaction('PXC10H19 + H <=> CH3 + PXC9H17', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 1129 reaction('PXC10H19 + HO2 <=> CH2O + OH + PXC9H17', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 1130 reaction('PXC10H19 + HCO <=> C10H20 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 1131 reaction('C2H4 + PXC8H15 <=> PXC10H19', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C10H20 # Reaction 1132 reaction('C10H20 <=> PXC7H15 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 1133 reaction('C10H20 <=> C7H14 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 1134 reaction('C10H20 + H <=> C2H4 + PXC8H17', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1135 reaction('C10H20 + H <=> C3H6 + PXC7H15', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 1136 reaction('C10H20 + H <=> PXC10H19 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 1137 reaction('C10H20 + O <=> PXC9H19 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1138 reaction('C10H20 + O <=> PXC10H19 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 1139 reaction('C10H20 + OH <=> PXC10H19 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 1140 reaction('C10H20 + O2 <=> PXC10H19 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1141 reaction('C10H20 + HO2 <=> PXC10H19 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 1142 reaction('C10H20 + CH3 <=> PXC10H19 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC10H21 # Beta-scission Reactions of decyl radicals # Reaction 1143 falloff_reaction('PXC10H21 (+ M) <=> C2H4 + PXC8H17 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1144 falloff_reaction('SXC10H21 (+ M) <=> C3H6 + PXC7H15 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1145 falloff_reaction('S2XC10H21 (+ M) <=> PXC6H13 + C4H81 (+ M)', kf=[2.040000e+13, 0.04, 28493.6], kf0=[3.000000e-43, 18.43, -602.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.47, T3=208.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1146 falloff_reaction('S2XC10H21 (+ M) <=> C9H18 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1147 falloff_reaction('S3XC10H21 (+ M) <=> PXC5H11 + C5H10 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1148 falloff_reaction('S3XC10H21 (+ M) <=> C8H16 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1149 falloff_reaction('S4XC10H21 (+ M) <=> pC4H9 + C6H12 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1150 falloff_reaction('S4XC10H21 (+ M) <=> C7H14 + nC3H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1151 falloff_reaction('PXC10H21 + H (+ M) <=> NC10H22 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC10H21+H = PXC8H17+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1152 reaction('PXC10H21 + H <=> PXC8H17 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC10H21+H = PXC8H17+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1153 reaction('PXC10H21 + H <=> C10H20 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 1154 reaction('PXC10H21 + O <=> PXC9H19 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1155 reaction('PXC10H21 + OH <=> C10H20 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 1156 reaction('PXC10H21 + O2 <=> C10H20 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 1157 reaction('PXC10H21 + HO2 <=> PXC9H19 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 1158 reaction('PXC10H21 + HCO <=> NC10H22 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 1159 reaction('PXC10H21 + CH3 <=> C10H20 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC10H21 # Reaction 1160 falloff_reaction('SXC10H21 + H (+ M) <=> NC10H22 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Reaction 1161 reaction('SXC10H21 + H <=> PXC8H17 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 1162 reaction('SXC10H21 + H <=> C10H20 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 1163 reaction('SXC10H21 + O <=> CH3CHO + PXC8H17', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 1164 reaction('SXC10H21 + OH <=> C10H20 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 1165 reaction('SXC10H21 + O2 <=> C10H20 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1166 reaction('SXC10H21 + HO2 <=> CH3CHO + PXC8H17 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 1167 reaction('SXC10H21 + HCO <=> NC10H22 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 1168 reaction('SXC10H21 + CH3 <=> CH4 + C10H20', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reactions of S2XC10H21 # Reaction 1169 reaction('S2XC10H21 + O2 <=> C10H20 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1170 reaction('S3XC10H21 + O2 <=> C10H20 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1171 reaction('S4XC10H21 + O2 <=> C10H20 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC10H22 # Reaction 1172 reaction('PXC9H19 + CH3 <=> NC10H22', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1173 reaction('PXC8H17 + C2H5 <=> NC10H22', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1174 reaction('PXC7H15 + nC3H7 <=> NC10H22', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1175 reaction('PXC6H13 + pC4H9 <=> NC10H22', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1176 reaction('PXC5H11 + PXC5H11 <=> NC10H22', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1177 reaction('NC10H22 + OH <=> PXC10H21 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 1178 reaction('NC10H22 + OH <=> SXC10H21 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 1179 reaction('NC10H22 + OH <=> S2XC10H21 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 1180 reaction('NC10H22 + OH <=> S3XC10H21 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1181 reaction('NC10H22 + OH <=> S4XC10H21 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1182 reaction('NC10H22 + O2 <=> PXC10H21 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1183 reaction('NC10H22 + O2 <=> SXC10H21 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 1184 reaction('NC10H22 + O2 <=> S2XC10H21 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1185 reaction('NC10H22 + O2 <=> S3XC10H21 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1186 reaction('NC10H22 + O2 <=> S4XC10H21 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1187 reaction('NC10H22 + HO2 <=> PXC10H21 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1188 reaction('NC10H22 + HO2 <=> SXC10H21 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 1189 reaction('NC10H22 + HO2 <=> S2XC10H21 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1190 reaction('NC10H22 + HO2 <=> S3XC10H21 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1191 reaction('NC10H22 + HO2 <=> S4XC10H21 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1192 reaction('NC10H22 + H <=> PXC10H21 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 1193 reaction('NC10H22 + H <=> SXC10H21 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1194 reaction('NC10H22 + H <=> S2XC10H21 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1195 reaction('NC10H22 + H <=> S3XC10H21 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1196 reaction('NC10H22 + H <=> S4XC10H21 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1197 reaction('NC10H22 + O <=> PXC10H21 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 1198 reaction('NC10H22 + O <=> SXC10H21 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1199 reaction('NC10H22 + O <=> S2XC10H21 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1200 reaction('NC10H22 + O <=> S3XC10H21 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1201 reaction('NC10H22 + O <=> S4XC10H21 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1202 reaction('NC10H22 + CH3 <=> PXC10H21 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 1203 reaction('NC10H22 + CH3 <=> SXC10H21 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1204 reaction('NC10H22 + CH3 <=> S2XC10H21 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1205 reaction('NC10H22 + CH3 <=> S3XC10H21 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1206 reaction('NC10H22 + CH3 <=> S4XC10H21 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC11H21 # Reaction 1207 falloff_reaction('PXC11H21 + H (+ M) <=> C11H22 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 1208 reaction('PXC11H21 + H <=> CH3 + PXC10H19', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 1209 reaction('PXC11H21 + HO2 <=> CH2O + OH + PXC10H19', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 1210 reaction('PXC11H21 + HCO <=> C11H22 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 1211 reaction('C2H4 + PXC9H17 <=> PXC11H21', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C11H22 # Reaction 1212 reaction('C11H22 <=> PXC8H17 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 1213 reaction('C11H22 <=> C8H16 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 1214 reaction('C11H22 + H <=> C2H4 + PXC9H19', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1215 reaction('C11H22 + H <=> C3H6 + PXC8H17', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 1216 reaction('C11H22 + H <=> PXC11H21 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 1217 reaction('C11H22 + O <=> PXC10H21 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1218 reaction('C11H22 + O <=> PXC11H21 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 1219 reaction('C11H22 + OH <=> PXC11H21 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 1220 reaction('C11H22 + O2 <=> PXC11H21 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1221 reaction('C11H22 + HO2 <=> PXC11H21 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 1222 reaction('C11H22 + CH3 <=> PXC11H21 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC11H23 # Beta-scission Reactions of undecyl radicals # Reaction 1223 falloff_reaction('PXC11H23 (+ M) <=> C2H4 + PXC9H19 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1224 falloff_reaction('SXC11H23 (+ M) <=> PXC8H17 + C3H6 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1225 falloff_reaction('S2XC11H23 (+ M) <=> PXC7H15 + C4H81 (+ M)', kf=[2.040000e+13, 0.04, 28493.6], kf0=[3.000000e-43, 18.43, -602.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.47, T3=208.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1226 falloff_reaction('S2XC11H23 (+ M) <=> C10H20 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1227 falloff_reaction('S3XC11H23 (+ M) <=> PXC6H13 + C5H10 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1228 falloff_reaction('S3XC11H23 (+ M) <=> C9H18 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1229 falloff_reaction('S4XC11H23 (+ M) <=> PXC5H11 + C6H12 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1230 falloff_reaction('S4XC11H23 (+ M) <=> C8H16 + nC3H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1231 falloff_reaction('S5XC11H23 (+ M) <=> pC4H9 + C7H14 (+ M)', kf=[1.100000e+12, 0.55, 28084.3], kf0=[6.200000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb * 2 !BS # Reaction 1232 falloff_reaction('PXC11H23 + H (+ M) <=> NC11H24 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC11H23+H = PXC9H19+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1233 reaction('PXC11H23 + H <=> PXC9H19 + C2H5', [3.700000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC11H23+H = PXC9H19+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1234 reaction('PXC11H23 + H <=> C11H22 + H2', [1.800000e+12, 0.0, 0.0]) # =(nC3H7+H) # Reaction 1235 reaction('PXC11H23 + O <=> PXC10H21 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1236 reaction('PXC11H23 + OH <=> C11H22 + H2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+OH) # Reaction 1237 reaction('PXC11H23 + O2 <=> C11H22 + HO2', [9.000000e+10, 0.0, 0.0]) # =(nC3H7+O2) # Reaction 1238 reaction('PXC11H23 + HO2 <=> PXC10H21 + OH + CH2O', [2.400000e+13, 0.0, 0.0]) # =(nC3H7+HO2) # Reaction 1239 reaction('PXC11H23 + HCO <=> NC11H24 + CO', [9.000000e+13, 0.0, 0.0]) # =(nC3H7+HCO) # Reaction 1240 reaction('PXC11H23 + CH3 <=> C11H22 + CH4', [1.100000e+13, 0.0, 0.0]) # =(nC3H7+CH3) # Reactions of SXC11H23 # Reaction 1241 falloff_reaction('SXC11H23 + H (+ M) <=> NC11H24 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Reaction 1242 reaction('SXC11H23 + H <=> PXC9H19 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 1243 reaction('SXC11H23 + H <=> C11H22 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 1244 reaction('SXC11H23 + O <=> CH3CHO + PXC9H19', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 1245 reaction('SXC11H23 + OH <=> C11H22 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 1246 reaction('SXC11H23 + O2 <=> C11H22 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1247 reaction('SXC11H23 + HO2 <=> CH3CHO + PXC9H19 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 1248 reaction('SXC11H23 + HCO <=> NC11H24 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 1249 reaction('SXC11H23 + CH3 <=> CH4 + C11H22', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reaction 1250 reaction('S2XC11H23 + O2 <=> C11H22 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1251 reaction('S3XC11H23 + O2 <=> C11H22 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1252 reaction('S4XC11H23 + O2 <=> C11H22 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1253 reaction('S5XC11H23 + O2 <=> C11H22 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reactions of NC11H24 # Reaction 1254 reaction('PXC10H21 + CH3 <=> NC11H24', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1255 reaction('PXC9H19 + C2H5 <=> NC11H24', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1256 reaction('PXC8H17 + nC3H7 <=> NC11H24', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1257 reaction('PXC7H15 + pC4H9 <=> NC11H24', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1258 reaction('PXC6H13 + PXC5H11 <=> NC11H24', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1259 reaction('NC11H24 + OH <=> PXC11H23 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 1260 reaction('NC11H24 + OH <=> SXC11H23 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 1261 reaction('NC11H24 + OH <=> S2XC11H23 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 1262 reaction('NC11H24 + OH <=> S3XC11H23 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1263 reaction('NC11H24 + OH <=> S4XC11H23 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1264 reaction('NC11H24 + OH <=> S5XC11H23 + H2O', [5.620000e+11, 0.32, 846.5]) # 09SI/MI # Reaction 1265 reaction('NC11H24 + O2 <=> PXC11H23 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1266 reaction('NC11H24 + O2 <=> SXC11H23 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 # Reaction 1267 reaction('NC11H24 + O2 <=> S2XC11H23 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1268 reaction('NC11H24 + O2 <=> S3XC11H23 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1269 reaction('NC11H24 + O2 <=> S4XC11H23 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2)*2 EDames # Reaction 1270 reaction('NC11H24 + O2 <=> S5XC11H23 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1271 reaction('NC11H24 + HO2 <=> PXC11H23 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1272 reaction('NC11H24 + HO2 <=> SXC11H23 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 # Reaction 1273 reaction('NC11H24 + HO2 <=> S2XC11H23 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1274 reaction('NC11H24 + HO2 <=> S3XC11H23 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1275 reaction('NC11H24 + HO2 <=> S4XC11H23 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2)*2 EDames # Reaction 1276 reaction('NC11H24 + HO2 <=> S5XC11H23 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1277 reaction('NC11H24 + H <=> PXC11H23 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 1278 reaction('NC11H24 + H <=> SXC11H23 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1279 reaction('NC11H24 + H <=> S2XC11H23 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1280 reaction('NC11H24 + H <=> S3XC11H23 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1281 reaction('NC11H24 + H <=> S4XC11H23 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1282 reaction('NC11H24 + H <=> S5XC11H23 + H2', [3.170000e-02, 4.65, 1340.0]) # 10LV # Reaction 1283 reaction('NC11H24 + O <=> PXC11H23 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 1284 reaction('NC11H24 + O <=> SXC11H23 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1285 reaction('NC11H24 + O <=> S2XC11H23 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1286 reaction('NC11H24 + O <=> S3XC11H23 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1287 reaction('NC11H24 + O <=> S4XC11H23 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1288 reaction('NC11H24 + O <=> S5XC11H23 + OH', [1.820000e+01, 3.75, 825.0]) # 10LV # Reaction 1289 reaction('NC11H24 + CH3 <=> PXC11H23 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 1290 reaction('NC11H24 + CH3 <=> SXC11H23 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1291 reaction('NC11H24 + CH3 <=> S2XC11H23 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1292 reaction('NC11H24 + CH3 <=> S3XC11H23 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1293 reaction('NC11H24 + CH3 <=> S4XC11H23 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1294 reaction('NC11H24 + CH3 <=> S5XC11H23 + CH4', [1.410000e-07, 5.89, 4768.0]) # 10LV # Reactions of PXC12H23 # Reaction 1295 falloff_reaction('PXC12H23 + H (+ M) <=> C12H24 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 1296 reaction('PXC12H23 + H <=> CH3 + PXC11H21', [2.000000e+21, -2.0, 11000.0]) # =(C4H7+H) # Reaction 1297 reaction('PXC12H23 + HO2 <=> CH2O + OH + PXC11H21', [2.400000e+13, 0.0, 0.0]) # = nC3H7+HO2 # Reaction 1298 reaction('PXC12H23 + HCO <=> C12H24 + CO', [6.000000e+13, 0.0, 0.0]) # = nC3H7+HCO # Reaction 1299 reaction('C2H4 + PXC10H19 <=> PXC12H23', [3.000000e+11, 0.0, 7300.0]) # =(C2H4+C2H5)*2 # Reactions of C12H24 # Reaction 1300 reaction('C12H24 <=> PXC9H19 + aC3H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip !BS # Reaction 1301 reaction('C12H24 <=> C9H18 + C3H6', [7.080000e+06, 1.65, 53752.0]) # 08/TSAwip !BS # Reaction 1302 reaction('C12H24 + H <=> C2H4 + PXC10H21', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1303 reaction('C12H24 + H <=> C3H6 + PXC9H19', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 1304 reaction('C12H24 + H <=> PXC12H23 + H2', [3.230000e-02, 4.7, 3679.0]) # 10LV # Reaction 1305 reaction('C12H24 + O <=> PXC11H23 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1306 reaction('C12H24 + O <=> PXC12H23 + OH', [7.450000e-01, 4.17, 2766.0]) # 10LV # Reaction 1307 reaction('C12H24 + OH <=> PXC12H23 + H2O', [7.000000e+02, 2.66, 527.0]) # =(C3H8+OH) # Reaction 1308 reaction('C12H24 + O2 <=> PXC12H23 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1309 reaction('C12H24 + HO2 <=> PXC12H23 + H2O2', [1.000000e+12, 0.0, 14340.0]) # =(C4H81+HO2) # Reaction 1310 reaction('C12H24 + CH3 <=> PXC12H23 + CH4', [2.580000e-08, 6.08, 6223.0]) # 10LV # Reactions of PXC12H25 # Beta-scission Reactions of dodecyl radicals # Reaction 1311 falloff_reaction('PXC12H25 (+ M) <=> C2H4 + PXC10H21 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1312 falloff_reaction('SXC12H25 (+ M) <=> C3H6 + PXC9H19 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1313 falloff_reaction('S2XC12H25 (+ M) <=> C4H81 + PXC8H17 (+ M)', kf=[2.040000e+13, 0.04, 28493.6], kf0=[3.000000e-43, 18.43, -602.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.47, T3=208.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1314 falloff_reaction('S2XC12H25 (+ M) <=> C11H22 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1315 falloff_reaction('S3XC12H25 (+ M) <=> C5H10 + PXC7H15 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1316 falloff_reaction('S3XC12H25 (+ M) <=> C10H20 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1317 falloff_reaction('S4XC12H25 (+ M) <=> C6H12 + PXC6H13 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1318 falloff_reaction('S4XC12H25 (+ M) <=> C9H18 + nC3H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1319 falloff_reaction('S5XC12H25 (+ M) <=> C7H14 + PXC5H11 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1320 falloff_reaction('S5XC12H25 (+ M) <=> C8H16 + pC4H9 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # From 08TSAb !BS # Reaction 1321 falloff_reaction('PXC12H25 + H (+ M) <=> NC12H26 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # Reactions of SXC12H25 # Reaction 1322 reaction('SXC12H25 + H <=> PXC10H21 + C2H5', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) # Reaction 1323 reaction('SXC12H25 + H <=> C12H24 + H2', [3.200000e+12, 0.0, 0.0]) # =(iC3H7+H) # Reaction 1324 reaction('SXC12H25 + O <=> CH3CHO + PXC10H21', [9.600000e+13, 0.0, 0.0]) # =(iC3H7+O) # Reaction 1325 reaction('SXC12H25 + OH <=> C12H24 + H2O', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+OH) # Reaction 1326 reaction('SXC12H25 + O2 <=> C12H24 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1327 reaction('SXC12H25 + HO2 <=> CH3CHO + PXC10H21 + OH', [2.400000e+13, 0.0, 0.0]) # =(iC3H7+HO2) # Reaction 1328 reaction('SXC12H25 + HCO <=> NC12H26 + CO', [1.200000e+14, 0.0, 0.0]) # =(iC3H7+HCO) # Reaction 1329 reaction('SXC12H25 + CH3 <=> CH4 + C12H24', [2.200000e+14, -0.68, 0.0]) # =(iC3H7+CH3) # Reaction 1330 reaction('S2XC12H25 + O2 <=> C12H24 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1331 reaction('S3XC12H25 + O2 <=> C12H24 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1332 reaction('S4XC12H25 + O2 <=> C12H24 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # Reaction 1333 reaction('S5XC12H25 + O2 <=> C12H24 + HO2', [1.300000e+11, 0.0, 0.0]) # =(iC3H7+O2) # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Primary -> Secondary H_1,4 shift: ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1334 falloff_reaction('PXC12H25 (+ M) <=> S3XC12H25 (+ M)', kf=[5.130000e+00, 3.23, 16847.8], kf0=[5.100000e-44, 18.749, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.15, T3=205.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1335 falloff_reaction('PXC11H23 (+ M) <=> S3XC11H23 (+ M)', kf=[5.130000e+00, 3.23, 16847.8], kf0=[5.100000e-44, 18.749, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.15, T3=205.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1336 falloff_reaction('PXC10H21 (+ M) <=> S3XC10H21 (+ M)', kf=[5.130000e+00, 3.23, 16847.8], kf0=[5.100000e-44, 18.749, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.15, T3=205.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1337 falloff_reaction('PXC9H19 (+ M) <=> S3XC9H19 (+ M)', kf=[5.130000e+00, 3.23, 16847.8], kf0=[5.100000e-44, 18.749, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.15, T3=205.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1338 falloff_reaction('PXC8H17 (+ M) <=> S3XC8H17 (+ M)', kf=[5.130000e+00, 3.23, 16847.8], kf0=[5.100000e-44, 18.749, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-20.15, T3=205.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1339 falloff_reaction('PXC7H15 (+ M) <=> S3XC7H15 (+ M)', kf=[1.170000e+02, 2.85, 17247.2], kf0=[1.900000e-31, 14.521, -599.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-8.1, T3=259.0, T1=28.0, T2=5000000.0)) # BS 08TSAa # Reaction 1340 falloff_reaction('PXC6H13 (+ M) <=> S2XC6H13 (+ M)', kf=[6.980000e+00, 3.2, 16557.7], kf0=[2.000000e-26, 12.833, -600.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-10.14, T3=307.0, T1=28.0, T2=5000000.0)) # BS 07TSA # Reaction 1341 falloff_reaction('PXC5H11 (+ M) <=> SXC5H11 (+ M)', kf=[1.000000e+12, 0.0, 22453.1], kf0=[2.000000e-26, 12.833, -600.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-10.14, T3=307.0, T1=28.0, T2=5000000.0)) # BS 98TSA # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Primary -> Secondary H_1,5 shift: ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1342 falloff_reaction('PXC12H25 (+ M) <=> S4XC12H25 (+ M)', kf=[2.290000e+01, 2.82, 10755.6], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1343 falloff_reaction('PXC11H23 (+ M) <=> S4XC11H23 (+ M)', kf=[2.290000e+01, 2.82, 10755.6], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1344 falloff_reaction('PXC10H21 (+ M) <=> S4XC10H21 (+ M)', kf=[2.290000e+01, 2.82, 10755.6], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1345 falloff_reaction('PXC9H19 (+ M) <=> S4XC9H19 (+ M)', kf=[2.290000e+01, 2.82, 10755.6], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1346 falloff_reaction('PXC8H17 (+ M) <=> S3XC8H17 (+ M)', kf=[2.290000e+01, 2.82, 10755.6], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1347 falloff_reaction('PXC7H15 (+ M) <=> S2XC7H15 (+ M)', kf=[6.760000e+02, 2.39, 10405.9], kf0=[5.400000e-26, 13.202, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.39, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAa # Reaction 1348 falloff_reaction('PXC6H13 (+ M) <=> SXC6H13 (+ M)', kf=[1.830000e+02, 2.55, 10960.3], kf0=[5.400000e-26, 13.087, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.38, T3=215.0, T1=28.0, T2=5000000.0)) # BS 07TSA # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Primary -> Secondary H_1,6 shift ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1349 falloff_reaction('PXC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[2.950000e+00, 3.08, 11015.9], kf0=[3.900000e-34, 15.855, -606.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1350 falloff_reaction('PXC11H23 (+ M) <=> S5XC11H23 (+ M)', kf=[2.950000e+00, 3.08, 11015.9], kf0=[3.900000e-34, 15.855, -606.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1351 falloff_reaction('PXC10H21 (+ M) <=> S4XC10H21 (+ M)', kf=[2.950000e+00, 3.08, 11015.9], kf0=[3.900000e-34, 15.855, -606.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1352 falloff_reaction('PXC9H19 (+ M) <=> S3XC9H19 (+ M)', kf=[2.950000e+00, 3.08, 11015.9], kf0=[3.900000e-34, 15.855, -606.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1353 falloff_reaction('PXC8H17 (+ M) <=> S2XC8H17 (+ M)', kf=[2.950000e+00, 3.08, 11015.9], kf0=[3.900000e-34, 15.855, -606.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1354 falloff_reaction('PXC7H15 (+ M) <=> SXC7H15 (+ M)', kf=[2.450000e+02, 2.51, 12502.2], kf0=[3.300000e-30, 14.309, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.19, T3=220.0, T1=28.0, T2=5000000.0)) # BS 08TSAa # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Secondary -> Secondary H_1,4 shift ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1355 falloff_reaction('S3XC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1356 falloff_reaction('S2XC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1357 falloff_reaction('SXC12H25 (+ M) <=> S4XC12H25 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1358 falloff_reaction('S3XC11H23 (+ M) <=> S4XC11H23 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1359 falloff_reaction('S2XC11H23 (+ M) <=> S5XC11H23 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1360 falloff_reaction('SXC11H23 (+ M) <=> S4XC11H23 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1361 falloff_reaction('S4XC10H21 (+ M) <=> S2XC10H21 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1362 falloff_reaction('S4XC10H21 (+ M) <=> SXC10H21 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1363 falloff_reaction('SXC9H19 (+ M) <=> S4XC9H19 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1364 falloff_reaction('S3XC9H19 (+ M) <=> S2XC9H19 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1365 falloff_reaction('SXC8H17 (+ M) <=> S3XC8H17 (+ M)', kf=[1.410000e+00, 3.32, 16144.4], kf0=[5.200000e-30, 14.079, -606.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.93, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1366 falloff_reaction('SXC7H15 (+ M) <=> S2XC7H15 (+ M)', kf=[2.450000e+01, 3.09, 18107.5], kf0=[1.300000e-32, 14.834, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-28.41, T3=219.0, T1=28.0, T2=5000000.0)) # BS 08TSAa # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Secondary -> Secondary H_1,5 shift ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1367 falloff_reaction('SXC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1368 falloff_reaction('S2XC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1369 falloff_reaction('S3XC12H25 (+ M) <=> S4XC12H25 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1370 falloff_reaction('SXC11H23 (+ M) <=> S5XC11H23 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1371 falloff_reaction('S2XC11H23 (+ M) <=> S4XC11H23 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1372 falloff_reaction('S2XC10H21 (+ M) <=> S3XC10H21 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # Reaction 1373 falloff_reaction('SXC10H21 (+ M) <=> S4XC10H21 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1374 falloff_reaction('SXC9H19 (+ M) <=> S2XC9H19 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0), options='duplicate') # BS 08TSAb # Reaction 1375 falloff_reaction('SXC8H17 (+ M) <=> S2XC8H17 (+ M)', kf=[1.860000e+00, 3.27, 13197.7], kf0=[3.000000e-27, 13.481, -606.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.7, T3=215.0, T1=28.0, T2=5000000.0)) # BS 08TSAb # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Secondary -> Secondary H_1,6 shift ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1376 falloff_reaction('S2XC12H25 (+ M) <=> S4XC12H25 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS Est (see notes) # Reaction 1377 falloff_reaction('SXC12H25 (+ M) <=> S5XC12H25 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0), options='duplicate') # BS Est (see notes) # Reaction 1378 falloff_reaction('S2XC11H23 (+ M) <=> S3XC11H23 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS Est (see notes) # Reaction 1379 falloff_reaction('SXC11H23 (+ M) <=> S4XC11H23 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0), options='duplicate') # BS Est (see notes) # Reaction 1380 falloff_reaction('SXC10H21 (+ M) <=> S3XC10H21 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0)) # BS Est (see notes) # Reaction 1381 falloff_reaction('SXC9H19 (+ M) <=> S2XC9H19 (+ M)', kf=[2.950000e+00, 3.08, 12865.9], kf0=[3.900000e-34, 15.855, 1243.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-15.24, T3=216.0, T1=28.0, T2=5000000.0), options='duplicate') # BS Est (see notes) # Reactions of NC12H26 # Reaction 1382 reaction('PXC11H23 + CH3 <=> NC12H26', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1383 reaction('PXC10H21 + C2H5 <=> NC12H26', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1384 reaction('PXC9H19 + nC3H7 <=> NC12H26', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1385 reaction('PXC8H17 + pC4H9 <=> NC12H26', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1386 reaction('PXC7H15 + PXC5H11 <=> NC12H26', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1387 reaction('PXC6H13 + PXC6H13 <=> NC12H26', [9.400000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1388 reaction('NC12H26 + OH <=> PXC12H25 + H2O', [2.730000e+07, 1.81, 868.3]) # 09SI/MI # Reaction 1389 reaction('NC12H26 + OH <=> SXC12H25 + H2O', [1.410000e+10, 0.94, 504.7]) # 09SI/MI # Reaction 1390 reaction('NC12H26 + OH <=> S2XC12H25 + H2O', [1.140000e+07, 1.81, -1015.4]) # 09SI/MI # Reaction 1391 reaction('NC12H26 + OH <=> S3XC12H25 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1392 reaction('NC12H26 + OH <=> S4XC12H25 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1393 reaction('NC12H26 + OH <=> S5XC12H25 + H2O', [1.120000e+12, 0.32, 846.5]) # 09SI/MI # Reaction 1394 reaction('NC12H26 + O2 <=> PXC12H25 + HO2', [4.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1395 reaction('NC12H26 + O2 <=> SXC12H25 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1396 reaction('NC12H26 + O2 <=> S2XC12H25 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1397 reaction('NC12H26 + O2 <=> S3XC12H25 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1398 reaction('NC12H26 + O2 <=> S4XC12H25 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1399 reaction('NC12H26 + O2 <=> S5XC12H25 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) EDames # Reaction 1400 reaction('NC12H26 + HO2 <=> PXC12H25 + H2O2', [6.110000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1401 reaction('NC12H26 + HO2 <=> SXC12H25 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1402 reaction('NC12H26 + HO2 <=> S2XC12H25 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1403 reaction('NC12H26 + HO2 <=> S3XC12H25 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1404 reaction('NC12H26 + HO2 <=> S4XC12H25 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1405 reaction('NC12H26 + HO2 <=> S5XC12H25 + H2O2', [1.420000e+04, 2.77, 14913.0]) # =(C3H8+HO2) EDames # Reaction 1406 reaction('NC12H26 + H <=> PXC12H25 + H2', [6.450000e-02, 4.7, 3679.0]) # 10LV # Reaction 1407 reaction('NC12H26 + H <=> SXC12H25 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1408 reaction('NC12H26 + H <=> S2XC12H25 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1409 reaction('NC12H26 + H <=> S3XC12H25 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1410 reaction('NC12H26 + H <=> S4XC12H25 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1411 reaction('NC12H26 + H <=> S5XC12H25 + H2', [6.340000e-02, 4.65, 1340.0]) # 10LV # Reaction 1412 reaction('NC12H26 + O <=> PXC12H25 + OH', [1.490000e+00, 4.17, 2766.0]) # 10LV # Reaction 1413 reaction('NC12H26 + O <=> SXC12H25 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1414 reaction('NC12H26 + O <=> S2XC12H25 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1415 reaction('NC12H26 + O <=> S3XC12H25 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1416 reaction('NC12H26 + O <=> S4XC12H25 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1417 reaction('NC12H26 + O <=> S5XC12H25 + OH', [3.650000e+01, 3.75, 825.0]) # 10LV # Reaction 1418 reaction('NC12H26 + CH3 <=> PXC12H25 + CH4', [5.160000e-08, 6.08, 6223.0]) # 10LV # Reaction 1419 reaction('NC12H26 + CH3 <=> SXC12H25 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1420 reaction('NC12H26 + CH3 <=> S2XC12H25 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1421 reaction('NC12H26 + CH3 <=> S3XC12H25 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1422 reaction('NC12H26 + CH3 <=> S4XC12H25 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Reaction 1423 reaction('NC12H26 + CH3 <=> S5XC12H25 + CH4', [2.820000e-07, 5.89, 4768.0]) # 10LV # Low T of C12 (Global) # Reaction 1424 reaction('PXC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1425 reaction('SXC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1426 reaction('S2XC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1427 reaction('S3XC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1428 reaction('S4XC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1429 reaction('S5XC12H25 + O2 <=> PC12H25O2', [3.000000e+48, -11.66, 10000.0]) # 10HW Fit # Reaction 1430 reaction('PC12H25O2 => P12OOHX2', [2.000000e+12, 0.0, 17017.2]) # Reaction 1431 reaction('P12OOHX2 => PC12H25O2', [1.000000e+11, 0.0, 12500.0]) # Reaction 1432 reaction('P12OOHX2 <=> C12H24 + HO2', [8.500000e+12, 0.0, 25573.6]) # Reaction 1433 reaction('P12OOHX2 + O2 => OC12OOH + OH', [4.000000e+11, 0.0, 0.0]) # Reaction 1434 reaction('OC12OOH => CH2O + 4 C2H4 + C2H5 + OH + CO', [7.000000e+14, 0.0, 42065.0]) # Cycloalkanes reactions # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Butylcyclohexane ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Inital C-C bond fission of butylcyclohexane # Reaction 1435 reaction('PXC3H6cC6H11 + CH3 <=> C4H9cC6H11', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1436 reaction('PXC2H4cC6H11 + C2H5 <=> C4H9cC6H11', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1437 reaction('PXCH2cC6H11 + nC3H7 <=> C4H9cC6H11', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1438 reaction('cC6H11 + pC4H9 <=> C4H9cC6H11', [1.290000e+14, -0.35, 0.0]) # 88TSA (iC3H7+nC3H7) # Reaction 1439 reaction('C4H9cC6H11 <=> C10H20-5', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reaction 1440 reaction('C4H9cC6H11 <=> C4H9-2-1C6H11', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reactions of C10H20 isomers - X-C6H12 and X-C7H14 isomers lumped - # Reaction 1441 reaction('C10H20-5 <=> SAXC7H13 + nC3H7', [2.140000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1442 reaction('C10H20-5 <=> C7H14 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1443 reaction('C10H20-5 + H <=> nC3H7 + C7H14', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1444 reaction('C10H20-5 + H <=> pC4H9 + C6H12', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1445 reaction('C4H9-2-1C6H11 <=> PAXCH2-2-1C6H11 + nC3H7', [2.140000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1446 reaction('C4H9-2-1C6H11 <=> CH3-2-1C6H11 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1447 reaction('C4H9-2-1C6H11 + H <=> nC3H7 + CH3-2-1C6H11', [1.600000e+22, -2.39, 11180.0]) # Estimated # Reaction 1448 reaction('C4H9-2-1C6H11 + H <=> C6H12 + pC4H9', [8.000000e+21, -2.39, 11180.0]) # =(iC4H8+H) TS5 1 atm # H-abstractions butylcyclohexane # Reaction 1449 reaction('C4H9cC6H11 + H <=> S3XC4H8cC6H11 + H2', [3.100000e+05, 2.51, 4286.0]) # 10LV # Reaction 1450 reaction('C4H9cC6H11 + H <=> S2XC4H8cC6H11 + H2', [2.350000e+05, 2.53, 4218.0]) # 10LV # Reaction 1451 reaction('C4H9cC6H11 + H <=> SXC4H8cC6H11 + H2', [3.800000e+05, 2.5, 4467.0]) # 10LV # Reaction 1452 reaction('C4H9cC6H11 + H <=> PXC4H8cC6H11 + H2', [3.060000e+05, 2.59, 6603.0]) # 10LV # Reaction 1453 reaction('C4H9cC6H11 + H <=> C4H9TXcC6H10 + H2', [3.830000e+05, 2.41, 2653.0]) # 10LV # Reaction 1454 reaction('C4H9cC6H11 + H <=> C4H9S2XcC6H10 + H2', [4.560000e+05, 2.54, 5324.0]) # 10LV # Reaction 1455 reaction('C4H9cC6H11 + H <=> C4H9S3XcC6H10 + H2', [2.760000e+05, 2.6, 4078.0]) # 10LV # Reaction 1456 reaction('C4H9cC6H11 + H <=> C4H9S4XcC6H10 + H2', [2.850000e+05, 2.52, 4463.0]) # 10LV # Reaction 1457 reaction('C4H9cC6H11 + O <=> PXC4H8cC6H11 + OH', [2.200000e+06, 2.4, 5504.0]) # 86/CW # Reaction 1458 reaction('C4H9cC6H11 + O <=> SXC4H8cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1459 reaction('C4H9cC6H11 + O <=> S2XC4H8cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1460 reaction('C4H9cC6H11 + O <=> S3XC4H8cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1461 reaction('C4H9cC6H11 + O <=> C4H9TXcC6H10 + OH', [1.570000e+05, 2.5, 1110.0]) # (iC4H10+O) # Reaction 1462 reaction('C4H9cC6H11 + O <=> C4H9S2XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1463 reaction('C4H9cC6H11 + O <=> C4H9S3XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1464 reaction('C4H9cC6H11 + O <=> C4H9S4XcC6H10 + OH', [4.760000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1465 reaction('C4H9cC6H11 + OH <=> S3XC4H8cC6H11 + H2O', [4.640000e+03, 2.83, -1746.0]) # 10LV # Reaction 1466 reaction('C4H9cC6H11 + OH <=> S2XC4H8cC6H11 + H2O', [3.490000e+03, 2.82, -1428.0]) # 10LV # Reaction 1467 reaction('C4H9cC6H11 + OH <=> SXC4H8cC6H11 + H2O', [3.670000e+03, 2.87, -1026.0]) # 10LV # Reaction 1468 reaction('C4H9cC6H11 + OH <=> PXC4H8cC6H11 + H2O', [7.530000e+03, 2.9, 605.0]) # 10LV # Reaction 1469 reaction('C4H9cC6H11 + OH <=> C4H9TXcC6H10 + H2O', [1.430000e+03, 2.92, -2653.0]) # 10LV # Reaction 1470 reaction('C4H9cC6H11 + OH <=> C4H9S2XcC6H10 + H2O', [1.300000e+04, 2.86, -1846.0]) # 10LV # Reaction 1471 reaction('C4H9cC6H11 + OH <=> C4H9S3XcC6H10 + H2O', [1.030000e+04, 2.86, -1197.0]) # 10LV # Reaction 1472 reaction('C4H9cC6H11 + OH <=> C4H9S4XcC6H10 + H2O', [8.040000e+03, 2.88, -1226.0]) # 10LV # Reaction 1473 reaction('C4H9cC6H11 + O2 <=> PXC4H8cC6H11 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1474 reaction('C4H9cC6H11 + O2 <=> SXC4H8cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1475 reaction('C4H9cC6H11 + O2 <=> S2XC4H8cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1476 reaction('C4H9cC6H11 + O2 <=> S3XC4H8cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1477 reaction('C4H9cC6H11 + O2 <=> C4H9TXcC6H10 + HO2', [4.000000e+13, 0.0, 44000.0]) # =(iC4H10+O2) # Reaction 1478 reaction('C4H9cC6H11 + O2 <=> C4H9S2XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1479 reaction('C4H9cC6H11 + O2 <=> C4H9S3XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1480 reaction('C4H9cC6H11 + O2 <=> C4H9S4XcC6H10 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1481 reaction('C4H9cC6H11 + HO2 <=> PXC4H8cC6H11 + H2O2', [3.050000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1482 reaction('C4H9cC6H11 + HO2 <=> SXC4H8cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1483 reaction('C4H9cC6H11 + HO2 <=> S2XC4H8cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1484 reaction('C4H9cC6H11 + HO2 <=> S3XC4H8cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1485 reaction('C4H9cC6H11 + HO2 <=> C4H9TXcC6H10 + H2O2', [1.240000e+03, 2.77, 10500.0]) # =(iC4H10+HO2) # Reaction 1486 reaction('C4H9cC6H11 + HO2 <=> C4H9S2XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1487 reaction('C4H9cC6H11 + HO2 <=> C4H9S3XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1488 reaction('C4H9cC6H11 + HO2 <=> C4H9S4XcC6H10 + H2O2', [1.400000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1489 reaction('C4H9cC6H11 + CH3 <=> S3XC4H8cC6H11 + CH4', [9.910000e+01, 3.26, 13774.0]) # 10LV # Reaction 1490 reaction('C4H9cC6H11 + CH3 <=> S2XC4H8cC6H11 + CH4', [3.230000e+01, 3.29, 11053.0]) # 10LV # Reaction 1491 reaction('C4H9cC6H11 + CH3 <=> SXC4H8cC6H11 + CH4', [1.780000e+02, 3.14, 11394.0]) # 10LV # Reaction 1492 reaction('C4H9cC6H11 + CH3 <=> PXC4H8cC6H11 + CH4', [2.750000e+01, 3.26, 10901.0]) # 10LV # Reaction 1493 reaction('C4H9cC6H11 + CH3 <=> C4H9TXcC6H10 + CH4', [9.990000e+00, 3.29, 8715.0]) # 10LV # Reaction 1494 reaction('C4H9cC6H11 + CH3 <=> C4H9S2XcC6H10 + CH4', [2.280000e+02, 3.2, 11161.0]) # 10LV # Reaction 1495 reaction('C4H9cC6H11 + CH3 <=> C4H9S3XcC6H10 + CH4', [2.150000e+02, 3.17, 11468.0]) # 10LV # Reaction 1496 reaction('C4H9cC6H11 + CH3 <=> C4H9S4XcC6H10 + CH4', [1.430000e+02, 3.24, 11347.0]) # 10LV # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of butylcyclohexyl (C10H19) radicals ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # C-C bond beta scission reactions # Reaction 1497 falloff_reaction('PXC4H8cC6H11 (+ M) <=> PXC2H4cC6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1498 falloff_reaction('SXC4H8cC6H11 (+ M) <=> PXCH2cC6H11 + C3H6 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1499 falloff_reaction('S2XC4H8cC6H11 (+ M) <=> cC6H11 + C4H81 (+ M)', kf=[5.810000e+10, 0.85, 23824.1], kf0=[8.900000e-37, 16.685, -661.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-64.15, T3=179.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1500 falloff_reaction('S2XC4H8cC6H11 (+ M) <=> C3H5cC6H11 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1501 falloff_reaction('S3XC4H8cC6H11 (+ M) <=> C2H3cC6H11 + C2H5 (+ M)', kf=[6.760000e+09, 1.11, 27023.2], kf0=[8.200000e-43, 18.276, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.04, T3=210.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1502 falloff_reaction('S3XC4H8cC6H11 (+ M) <=> PX10-4C10H19 (+ M)', kf=[6.030000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1503 falloff_reaction('C4H9TXcC6H10 (+ M) <=> CH2cC6H10 + nC3H7 (+ M)', kf=[3.630000e+11, 0.68, 24579.2], kf0=[1.100000e-39, 17.57, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-31.51, T3=219.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1504 falloff_reaction('C4H9TXcC6H10 (+ M) <=> PXC4H8-2-1C6H11 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1505 falloff_reaction('C4H9S2XcC6H10 (+ M) <=> cC6H10 + pC4H9 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1506 falloff_reaction('C4H9S2XcC6H10 (+ M) <=> PX10-5C10H19 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1507 falloff_reaction('C4H9S2XcC6H10 (+ M) <=> PXC3H6-3-1C7H13 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1508 falloff_reaction('C4H9S3XcC6H10 (+ M) <=> S4XC10H19 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1509 falloff_reaction('C4H9S3XcC6H10 (+ M) <=> PXC2H4-4-1C8H15 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1510 falloff_reaction('C4H9S4XcC6H10 (+ M) <=> PXCH2-5-1C9H17 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Bimolecular reactions # Reaction 1511 falloff_reaction('PXC4H8cC6H11 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.500000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC4H8cC6H11+H = cC6H11+pC4H9 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1512 reaction('PXC4H8cC6H11 + H <=> cC6H11 + pC4H9', [1.850000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC4H8cC6H11+H = cC6H11+pC4H9 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1513 reaction('PXC4H8cC6H11 + O <=> PXC3H6cC6H11 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1514 falloff_reaction('SXC4H8cC6H11 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # SXC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1515 reaction('SXC4H8cC6H11 + H <=> cC6H11 + pC4H9', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # SXC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1516 falloff_reaction('S2XC4H8cC6H11 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # S2XC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1517 reaction('S2XC4H8cC6H11 + H <=> cC6H11 + pC4H9', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # S2XC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1518 falloff_reaction('S3XC4H8cC6H11 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # S3XC4H8cC6H11+H = cC6H11+pC4H9 5.90E+23 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1519 reaction('S3XC4H8cC6H11 + H <=> cC6H11 + pC4H9', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # S3XC4H8cC6H11+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1520 falloff_reaction('C4H9TXcC6H10 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # =(tC4H9+H) # C4H9TXcC6H10+H = cC6H11+pC4H9 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) # Reaction 1521 reaction('C4H9TXcC6H10 + H <=> cC6H11 + pC4H9', [2.600000e+36, -6.12, 25640.0]) # =(tC4H9+H) # C4H9TXcC6H10+H = cC6H11+pC4H9 2.60E+36 -6.12 25640.0 ! =(tC4H9+H) # Reaction 1522 falloff_reaction('C4H9S2XcC6H10 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C4H9S2XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1523 reaction('C4H9S2XcC6H10 + H <=> cC6H11 + pC4H9', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C4H9S2XcC6H10+H = cC6H11+pC4H9 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1524 falloff_reaction('C4H9S3XcC6H10 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C4H9S3XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1525 reaction('C4H9S3XcC6H10 + H <=> cC6H11 + pC4H9', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C4H9S3XcC6H10+H = cC6H11+pC4H9 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1526 falloff_reaction('C4H9S4XcC6H10 + H (+ M) <=> C4H9cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C4H9S4XcC6H10+H = cC6H11+pC4H9 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1527 reaction('C4H9S4XcC6H10 + H <=> cC6H11 + pC4H9', [1.400000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C4H9S4XcC6H10+H = cC6H11+pC4H9 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Internal H transfer reactions # Reaction 1528 reaction('PXC4H8cC6H11 <=> S3XC4H8cC6H11', [7.140000e+08, 0.93, 17627.0]) # 09/SI-WA # Reaction 1529 reaction('PXC4H8cC6H11 <=> C4H9TXcC6H10', [5.100000e+08, 0.73, 9950.0]) # 09/SI-WA # Reaction 1530 reaction('PXC4H8cC6H11 <=> C4H9S2XcC6H10', [1.200000e+09, 0.74, 11027.0]) # 09/SI-WA # Reaction 1531 reaction('PXC4H8cC6H11 <=> C4H9S3XcC6H10', [9.760000e+07, 0.8, 18020.0]) # 09/SI-WA # Reaction 1532 reaction('PXC4H8cC6H11 <=> C4H9S4XcC6H10', [3.330000e+07, 0.84, 26554.0]) # 09/SI-WA # Reaction 1533 reaction('SXC4H8cC6H11 <=> C4H9TXcC6H10', [3.570000e+08, 0.93, 17967.0]) # 09/SI-WA # Reaction 1534 reaction('SXC4H8cC6H11 <=> C4H9S2XcC6H10', [1.050000e+09, 0.82, 15027.0]) # 09/SI-WA # Reaction 1535 reaction('SXC4H8cC6H11 <=> C4H9S3XcC6H10', [3.950000e+08, 0.79, 18372.0]) # 09/SI-WA # Reaction 1536 reaction('SXC4H8cC6H11 <=> C4H9S4XcC6H10', [1.750000e+08, 0.78, 24300.0]) # 09/SI-WA # Reaction 1537 reaction('S2XC4H8cC6H11 <=> C4H9S2XcC6H10', [4.580000e+08, 0.9, 22900.0]) # 09/SI-WA # Reaction 1538 reaction('S2XC4H8cC6H11 <=> C4H9S3XcC6H10', [4.940000e+08, 0.78, 18644.0]) # 09/SI-WA # Reaction 1539 reaction('S2XC4H8cC6H11 <=> C4H9S4XcC6H10', [7.970000e+08, 0.78, 22740.0]) # 09/SI-WA # Reaction 1540 reaction('S3XC4H8cC6H11 <=> C4H9S3XcC6H10', [4.650000e+08, 1.02, 28687.0]) # 09/SI-WA # Reaction 1541 reaction('S3XC4H8cC6H11 <=> C4H9S4XcC6H10', [1.190000e+09, 0.92, 22700.0]) # 09/SI-WA # Reactions of C10H19 alkenyl radicals # Reaction 1542 falloff_reaction('PX10-4C10H19 (+ M) <=> SAX6-4C10H19 (+ M)', kf=[1.460000e+11, 0.0, 10516.8], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # Est-2 # Reaction 1543 falloff_reaction('PX10-4C10H19 (+ M) <=> PX1-4C8H15 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1544 falloff_reaction('PXC4H8-2-1C6H11 (+ M) <=> SAXC4H8-2-1C6H11 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1545 falloff_reaction('PXC4H8-2-1C6H11 (+ M) <=> PXC2H4-2-1C6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1546 falloff_reaction('PX10-5C10H19 (+ M) <=> SAX4-5C10H19 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1547 falloff_reaction('PX10-5C10H19 (+ M) <=> PX1-3C8H15 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1548 falloff_reaction('PXC3H6-3-1C7H13 (+ M) <=> C3H7-3-TAX1C7H13 (+ M)', kf=[8.600000e+01, 2.62, 8722.9], kf0=[8.100000e-33, 15.214, -677.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.39, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAc & Est-2 # Reaction 1549 falloff_reaction('PXC3H6-3-1C7H13 (+ M) <=> PXCH2-3-1C7H13 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1550 falloff_reaction('S4XC10H19 (+ M) <=> SAXC10H19 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1551 falloff_reaction('S4XC10H19 (+ M) <=> C6H12 + C4H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1552 falloff_reaction('S4XC10H19 (+ M) <=> C7H12-16 + nC3H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1553 falloff_reaction('PXC2H4-4-1C8H15 (+ M) <=> C2H5-4-SAX1C8H14 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1554 falloff_reaction('PXC2H4-4-1C8H15 (+ M) <=> S4XC8H15 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1555 falloff_reaction('PXCH2-5-1C9H17 (+ M) <=> CH3-5-SAX1C9H16 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1556 falloff_reaction('PXCH2-5-1C9H17 (+ M) <=> C6H10-15 + pC4H9 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1557 falloff_reaction('PXCH2-5-1C9H17 (+ M) <=> C4H7 + C6H12 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1558 falloff_reaction('SAX6-4C10H19 (+ M) <=> nC3H7 + C7H12-13 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1559 falloff_reaction('SAX6-4C10H19 (+ M) <=> C2H5 + C8H14-13 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1560 falloff_reaction('SAXC4H8-2-1C6H11 (+ M) <=> CH2-3-1C7H12 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1561 falloff_reaction('SAX4-5C10H19 (+ M) <=> C2H5 + C8H14-13 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1562 falloff_reaction('C3H7-3-TAX1C7H13 (+ M) <=> CH2-3-1C7H12 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1563 falloff_reaction('C3H7-3-TAX1C7H13 (+ M) <=> CH2-3-1C6H10 + nC3H7 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1564 falloff_reaction('SAXC10H19 (+ M) <=> C4H6 + PXC6H13 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1565 falloff_reaction('C2H5-4-SAX1C8H14 (+ M) <=> C8H14-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1566 falloff_reaction('C2H5-4-SAX1C8H14 (+ M) <=> C6H10-13 + pC4H9 (+ M)', kf=[3.390000e+11, 0.66, 31262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal/mol Cs-Ct) # Reaction 1567 falloff_reaction('CH3-5-SAX1C9H16 (+ M) <=> C4H6 + SXC6H13 (+ M)', kf=[3.390000e+11, 0.66, 31262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal/mol Cs-Ct) # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Propylcyclohexane ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Inital C-C bond fission of propylcyclohexane # Reaction 1568 reaction('PXC2H4cC6H11 + CH3 <=> C3H7cC6H11', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1569 reaction('PXCH2cC6H11 + C2H5 <=> C3H7cC6H11', [1.880000e+14, -0.5, 0.0]) # =(C2H5+C2H5) # Reaction 1570 reaction('cC6H11 + nC3H7 <=> C3H7cC6H11', [1.290000e+14, -0.35, 0.0]) # 88TSA (iC3H7+nC3H7) # Reaction 1571 reaction('C3H7cC6H11 <=> C9H18-4', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reaction 1572 reaction('C3H7cC6H11 <=> C3H7-2-1C6H11', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reactions of C9H18 isomers (X-C6H12 isomers lumped) # Reaction 1573 reaction('C9H18-4 <=> SAXC7H13 + C2H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1574 reaction('C9H18-4 <=> SAXC6H11 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1575 reaction('C9H18-4 <=> C6H12 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1576 reaction('C9H18-4 + H <=> pC4H9 + C5H10', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1577 reaction('C9H18-4 + H <=> C6H12 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1578 reaction('C3H7-2-1C6H11 <=> PAXCH2-2-1C6H11 + C2H5', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1579 reaction('C3H7-2-1C6H11 <=> PAXCH2-2-1C5H9 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1580 reaction('C3H7-2-1C6H11 <=> CH3-2-1C5H9 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1581 reaction('C3H7-2-1C6H11 + H <=> CH3-2-1C5H9 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1582 reaction('C3H7-2-1C6H11 + H <=> C6H12 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # H-abstractions propylcyclohexane # Reaction 1583 reaction('C3H7cC6H11 + H <=> S2XC3H6cC6H11 + H2', [3.800000e+05, 2.44, 4688.0]) # 10LV # Reaction 1584 reaction('C3H7cC6H11 + H <=> SXC3H6cC6H11 + H2', [4.170000e+05, 2.49, 4470.0]) # 10LV # Reaction 1585 reaction('C3H7cC6H11 + H <=> PXC3H6cC6H11 + H2', [2.610000e+05, 2.57, 6628.0]) # 10LV # Reaction 1586 reaction('C3H7cC6H11 + H <=> C3H7TXcC6H10 + H2', [4.130000e+05, 2.36, 2835.0]) # 10LV # Reaction 1587 reaction('C3H7cC6H11 + H <=> C3H7S2XcC6H10 + H2', [3.920000e+05, 2.53, 4353.0]) # 10LV # Reaction 1588 reaction('C3H7cC6H11 + H <=> C3H7S3XcC6H10 + H2', [3.030000e+05, 2.58, 4116.0]) # 10LV # Reaction 1589 reaction('C3H7cC6H11 + H <=> C3H7S4XcC6H10 + H2', [2.520000e+05, 2.53, 4406.0]) # 10LV # Reaction 1590 reaction('C3H7cC6H11 + O <=> PXC3H6cC6H11 + OH', [2.200000e+06, 2.4, 5504.0]) # 86/CW # Reaction 1591 reaction('C3H7cC6H11 + O <=> SXC3H6cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1592 reaction('C3H7cC6H11 + O <=> S2XC3H6cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1593 reaction('C3H7cC6H11 + O <=> C3H7TXcC6H10 + OH', [1.570000e+05, 2.5, 1110.0]) # (iC4H10+O) # Reaction 1594 reaction('C3H7cC6H11 + O <=> C3H7S2XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1595 reaction('C3H7cC6H11 + O <=> C3H7S3XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1596 reaction('C3H7cC6H11 + O <=> C3H7S4XcC6H10 + OH', [4.760000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1597 reaction('C3H7cC6H11 + OH <=> S2XC3H6cC6H11 + H2O', [3.630000e+03, 2.81, -1585.0]) # 10LV # Reaction 1598 reaction('C3H7cC6H11 + OH <=> SXC3H6cC6H11 + H2O', [4.140000e+03, 2.85, -1084.0]) # 10LV # Reaction 1599 reaction('C3H7cC6H11 + OH <=> PXC3H6cC6H11 + H2O', [6.280000e+03, 2.9, 426.0]) # 10LV # Reaction 1600 reaction('C3H7cC6H11 + OH <=> C3H7TXcC6H10 + H2O', [1.430000e+03, 2.92, -2601.0]) # 10LV # Reaction 1601 reaction('C3H7cC6H11 + OH <=> C3H7S2XcC6H10 + H2O', [7.790000e+03, 2.85, -1764.0]) # 10LV # Reaction 1602 reaction('C3H7cC6H11 + OH <=> C3H7S3XcC6H10 + H2O', [9.940000e+03, 2.86, -1139.0]) # 10LV # Reaction 1603 reaction('C3H7cC6H11 + OH <=> C3H7S4XcC6H10 + H2O', [6.700000e+03, 2.86, -1149.0]) # 10LV # Reaction 1604 reaction('C3H7cC6H11 + O2 <=> PXC3H6cC6H11 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1605 reaction('C3H7cC6H11 + O2 <=> SXC3H6cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1606 reaction('C3H7cC6H11 + O2 <=> S2XC3H6cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1607 reaction('C3H7cC6H11 + O2 <=> C3H7TXcC6H10 + HO2', [4.000000e+13, 0.0, 44000.0]) # =(iC4H10+O2) # Reaction 1608 reaction('C3H7cC6H11 + O2 <=> C3H7S2XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1609 reaction('C3H7cC6H11 + O2 <=> C3H7S3XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1610 reaction('C3H7cC6H11 + O2 <=> C3H7S4XcC6H10 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1611 reaction('C3H7cC6H11 + HO2 <=> PXC3H6cC6H11 + H2O2', [3.050000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1612 reaction('C3H7cC6H11 + HO2 <=> SXC3H6cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1613 reaction('C3H7cC6H11 + HO2 <=> S2XC3H6cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1614 reaction('C3H7cC6H11 + HO2 <=> C3H7TXcC6H10 + H2O2', [1.240000e+03, 2.77, 10500.0]) # =(iC4H10+HO2) # Reaction 1615 reaction('C3H7cC6H11 + HO2 <=> C3H7S2XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1616 reaction('C3H7cC6H11 + HO2 <=> C3H7S3XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1617 reaction('C3H7cC6H11 + HO2 <=> C3H7S4XcC6H10 + H2O2', [1.400000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1618 reaction('C3H7cC6H11 + CH3 <=> S2XC3H6cC6H11 + CH4', [7.380000e+01, 3.3, 13603.0]) # 10LV # Reaction 1619 reaction('C3H7cC6H11 + CH3 <=> SXC3H6cC6H11 + CH4', [4.900000e+01, 3.25, 11163.0]) # 10LV # Reaction 1620 reaction('C3H7cC6H11 + CH3 <=> PXC3H6cC6H11 + CH4', [5.320000e+01, 3.1, 11666.0]) # 10LV # Reaction 1621 reaction('C3H7cC6H11 + CH3 <=> C3H7TXcC6H10 + CH4', [6.340000e+00, 3.27, 8906.0]) # 10LV # Reaction 1622 reaction('C3H7cC6H11 + CH3 <=> C3H7S2XcC6H10 + CH4', [3.370000e+01, 3.36, 10569.0]) # 10LV # Reaction 1623 reaction('C3H7cC6H11 + CH3 <=> C3H7S3XcC6H10 + CH4', [1.440000e+02, 3.21, 11387.0]) # 10LV # Reaction 1624 reaction('C3H7cC6H11 + CH3 <=> C3H7S4XcC6H10 + CH4', [3.000000e+01, 3.28, 11233.0]) # 10LV # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of propylcyclohexyl (C9H17) radicals ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # C-C bond beta scission reactions # Reaction 1625 falloff_reaction('PXC3H6cC6H11 (+ M) <=> PXCH2cC6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1626 falloff_reaction('SXC3H6cC6H11 (+ M) <=> cC6H11 + C3H6 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1627 falloff_reaction('S2XC3H6cC6H11 (+ M) <=> PX9-3C9H17 (+ M)', kf=[6.030000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1628 falloff_reaction('S2XC3H6cC6H11 (+ M) <=> C2H3cC6H11 + CH3 (+ M)', kf=[9.550000e+09, 1.08, 29387.7], kf0=[5.300000e-46, 19.133, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-34.36, T3=210.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1629 falloff_reaction('C3H7S2XcC6H10 (+ M) <=> cC6H10 + nC3H7 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1630 falloff_reaction('C3H7S2XcC6H10 (+ M) <=> PX9-4C9H17 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1631 falloff_reaction('C3H7S2XcC6H10 (+ M) <=> PXC3H6-3-1C6H11 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1632 falloff_reaction('C3H7TXcC6H10 (+ M) <=> CH2cC6H10 + C2H5 (+ M)', kf=[3.630000e+11, 0.68, 24579.2], kf0=[1.100000e-39, 17.57, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-31.51, T3=219.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1633 falloff_reaction('C3H7TXcC6H10 (+ M) <=> C3H7-2-PXC6H10 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1634 falloff_reaction('C3H7S3XcC6H10 (+ M) <=> S3XC9H17 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1635 falloff_reaction('C3H7S3XcC6H10 (+ M) <=> PXC2H4-4-1C7H13 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1636 falloff_reaction('C3H7S4XcC6H10 (+ M) <=> PXCH2-5-1C8H15 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Internal H transfer reactions # Reaction 1637 reaction('PXC3H6cC6H11 <=> C3H7S2XcC6H10', [1.050000e+09, 0.82, 15027.0]) # 09/SI-WA # Reaction 1638 reaction('PXC3H6cC6H11 <=> C3H7TXcC6H10', [3.570000e+08, 0.93, 17967.0]) # 09/SI-WA # Reaction 1639 reaction('PXC3H6cC6H11 <=> C3H7S3XcC6H10', [3.950000e+08, 0.79, 18372.0]) # 09/SI-WA # Reaction 1640 reaction('PXC3H6cC6H11 <=> C3H7S4XcC6H10', [1.750000e+08, 0.78, 24300.0]) # 09/SI-WA # Reaction 1641 reaction('SXC3H6cC6H11 <=> C3H7S2XcC6H10', [4.580000e+08, 0.9, 22900.0]) # 09/SI-WA # Reaction 1642 reaction('SXC3H6cC6H11 <=> C3H7S3XcC6H10', [4.940000e+08, 0.78, 18644.0]) # 09/SI-WA # Reaction 1643 reaction('SXC3H6cC6H11 <=> C3H7S4XcC6H10', [7.970000e+08, 0.78, 22740.0]) # 09/SI-WA # Reaction 1644 reaction('S2XC3H6cC6H11 <=> C3H7S3XcC6H10', [4.650000e+08, 1.02, 28687.0]) # 09/SI-WA # Reaction 1645 reaction('S2XC3H6cC6H11 <=> C3H7S4XcC6H10', [1.190000e+09, 0.92, 22700.0]) # 09/SI-WA # Bimolecular reactions # Reaction 1646 falloff_reaction('PXC3H6cC6H11 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.500000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC3H6cC6H11+H = cC6H11+nC3H7 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1647 reaction('PXC3H6cC6H11 + H <=> cC6H11 + nC3H7', [1.850000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC3H6cC6H11+H = cC6H11+nC3H7 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1648 reaction('PXC3H6cC6H11 + O <=> PXC2H4cC6H11 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1649 falloff_reaction('SXC3H6cC6H11 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # SXC3H6cC6H11+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1650 reaction('SXC3H6cC6H11 + H <=> cC6H11 + nC3H7', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # SXC3H6cC6H11+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1651 falloff_reaction('S2XC3H6cC6H11 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # S2XC3H6cC6H11+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1652 reaction('S2XC3H6cC6H11 + H <=> cC6H11 + nC3H7', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # S2XC3H6cC6H11+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1653 falloff_reaction('C3H7S2XcC6H10 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C3H7S2XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1654 reaction('C3H7S2XcC6H10 + H <=> cC6H11 + nC3H7', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C3H7S2XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1655 falloff_reaction('C3H7TXcC6H10 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # =(tC4H9+H) # C3H7TXcC6H10+H = cC6H11+nC3H7 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) # Reaction 1656 reaction('C3H7TXcC6H10 + H <=> cC6H11 + nC3H7', [2.600000e+36, -6.12, 25640.0]) # =(tC4H9+H) # C3H7TXcC6H10+H = cC6H11+nC3H7 2.60E+36 -6.12 25640.0 ! =(tC4H9+H) # Reaction 1657 falloff_reaction('C3H7S3XcC6H10 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C3H7S3XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1658 reaction('C3H7S3XcC6H10 + H <=> cC6H11 + nC3H7', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C3H7S3XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1659 falloff_reaction('C3H7S4XcC6H10 + H (+ M) <=> C3H7cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C3H7S4XcC6H10+H = cC6H11+nC3H7 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1660 reaction('C3H7S4XcC6H10 + H <=> cC6H11 + nC3H7', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C3H7S4XcC6H10+H = cC6H11+nC3H7 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reactions of C9H17 alkenyl radicals # Reaction 1661 falloff_reaction('PX9-3C9H17 (+ M) <=> PX1-3C7H13 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1662 falloff_reaction('PX9-3C9H17 (+ M) <=> SAX5-3C9H17 (+ M)', kf=[1.460000e+11, 0.0, 10516.8], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # Est-2 # Reaction 1663 falloff_reaction('PX9-4C9H17 (+ M) <=> PX1-3C7H13 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1664 falloff_reaction('PX9-4C9H17 (+ M) <=> SAX6-4C9H17 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1665 falloff_reaction('PXC3H6-3-1C6H11 (+ M) <=> PXCH2-3-1C6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1666 falloff_reaction('PXC3H6-3-1C6H11 (+ M) <=> C3H7-3-TAX1C6H10 (+ M)', kf=[8.600000e+01, 2.62, 8722.9], kf0=[8.100000e-33, 15.214, -677.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.39, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAc & Est-2 # Reaction 1667 falloff_reaction('C3H7-2-PXC6H10 (+ M) <=> PXC2H4-2-1C5H9 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1668 falloff_reaction('C3H7-2-PXC6H10 (+ M) <=> C3H7-2-SAXC6H10 (+ M)', kf=[1.460000e+11, 0.0, 10516.8], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # Est-2 # Reaction 1669 falloff_reaction('S3XC9H17 (+ M) <=> C7H12-16 + C2H5 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1670 falloff_reaction('S3XC9H17 (+ M) <=> C5H10 + C4H7 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1671 falloff_reaction('S3XC9H17 (+ M) <=> SAXC9H17 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1672 falloff_reaction('PXC2H4-4-1C7H13 (+ M) <=> S3XC7H13 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1673 falloff_reaction('PXC2H4-4-1C7H13 (+ M) <=> C2H5-4-SAX1C7H12 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1674 falloff_reaction('PXCH2-5-1C8H15 (+ M) <=> CH3-5-SAX1C8H14 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1675 falloff_reaction('PXCH2-5-1C8H15 (+ M) <=> C5H10 + C4H7 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1676 falloff_reaction('PXCH2-5-1C8H15 (+ M) <=> C6H10-15 + nC3H7 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1677 falloff_reaction('SAX5-3C9H17 (+ M) <=> C6H10-13 + nC3H7 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1678 falloff_reaction('SAX6-4C9H17 (+ M) <=> C7H12-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1679 falloff_reaction('C3H7-3-TAX1C6H10 (+ M) <=> CH2-3-1C6H10 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1680 falloff_reaction('C3H7-2-SAXC6H10 (+ M) <=> CH2-3-1C6H10 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1681 falloff_reaction('SAXC9H17 (+ M) <=> PXC5H11 + C4H6 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1682 falloff_reaction('C2H5-4-SAX1C7H12 (+ M) <=> C7H12-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1683 falloff_reaction('C2H5-4-SAX1C7H12 (+ M) <=> C6H10-12 + nC3H7 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1684 falloff_reaction('CH3-5-SAX1C8H14 (+ M) <=> PXC5H11 + C4H6 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reactions of C9H16 # Reaction 1685 reaction('C3H5cC6H11 + H <=> C2H4 + PXCH2cC6H11', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1686 reaction('C3H5cC6H11 + O <=> PXC2H4cC6H11 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1687 reaction('aC3H5 + cC6H11 <=> C3H5cC6H11', [1.150000e+14, -0.35, 0.0]) # 91TSA (aC3H5+iC3H7) # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Ethylcyclohexane ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Inital C-C bond fission of Ethylcyclohexane # Reaction 1688 reaction('PXCH2cC6H11 + CH3 <=> C2H5cC6H11', [1.930000e+14, -0.32, 0.0]) # =(CH3+C2H5) # Reaction 1689 reaction('cC6H11 + C2H5 <=> C2H5cC6H11', [1.950000e+14, -0.35, 0.0]) # 88TSA (iC3H7+C2H5) # Reaction 1690 reaction('C2H5cC6H11 <=> C8H16-3', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reaction 1691 reaction('C2H5cC6H11 <=> C2H5-2-1C6H11', [4.170000e+15, 0.0, 74000.0]) # HW EST # Reactions of C8H16 isomers (X-C5H10 isomers lumped) # Reaction 1692 reaction('C8H16-3 <=> SAXC5H9 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1693 reaction('C8H16-3 <=> C5H10 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1694 reaction('C8H16-3 + H <=> C5H10 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1695 reaction('C8H16-3 + H <=> C4H81 + pC4H9', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1696 reaction('C2H5-2-1C6H11 <=> PAXCH2-2-1C4H7 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1697 reaction('C2H5-2-1C6H11 <=> C3H6 + CH3-2-1C4H7', [3.540000e+06, 1.65, 53752.0]) # 08/TSAwip # Reaction 1698 reaction('C2H5-2-1C6H11 + H <=> C6H12 + C2H5', [8.000000e+21, -2.39, 11180.0]) # =(iC4H8+H) TS5 1 atm # Reaction 1699 reaction('C2H5-2-1C6H11 + H <=> nC3H7 + CH3-2-1C4H7', [1.600000e+22, -2.39, 11180.0]) # Estimated # H-abstractions ethylcyclohexane # Reaction 1700 reaction('C2H5cC6H11 + H <=> SXC2H4cC6H11 + H2', [2.550000e+05, 2.53, 4479.0]) # 10LV # Reaction 1701 reaction('C2H5cC6H11 + H <=> PXC2H4cC6H11 + H2', [3.890000e+05, 2.51, 6827.0]) # 10LV # Reaction 1702 reaction('C2H5cC6H11 + H <=> C2H5TXcC6H10 + H2', [5.220000e+05, 2.35, 2912.0]) # 10LV # Reaction 1703 reaction('C2H5cC6H11 + H <=> C2H5S2XcC6H10 + H2', [3.100000e+05, 2.58, 4216.0]) # 10LV # Reaction 1704 reaction('C2H5cC6H11 + H <=> C2H5S3XcC6H10 + H2', [2.070000e+05, 2.63, 3929.0]) # 10LV # Reaction 1705 reaction('C2H5cC6H11 + H <=> C2H5S4XcC6H10 + H2', [2.070000e+05, 2.55, 4330.0]) # 10LV # Reaction 1706 reaction('C2H5cC6H11 + O <=> PXC2H4cC6H11 + OH', [2.200000e+06, 2.4, 5504.0]) # 86/CW # Reaction 1707 reaction('C2H5cC6H11 + O <=> SXC2H4cC6H11 + OH', [3.100000e+05, 2.5, 2225.0]) # 86/CW # Reaction 1708 reaction('C2H5cC6H11 + O <=> C2H5TXcC6H10 + OH', [1.570000e+05, 2.5, 1110.0]) # (iC4H10+O) # Reaction 1709 reaction('C2H5cC6H11 + O <=> C2H5S2XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1710 reaction('C2H5cC6H11 + O <=> C2H5S3XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1711 reaction('C2H5cC6H11 + O <=> C2H5S4XcC6H10 + OH', [4.760000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1712 reaction('C2H5cC6H11 + OH <=> SXC2H4cC6H11 + H2O', [3.050000e+03, 2.85, -1229.0]) # 10LV # Reaction 1713 reaction('C2H5cC6H11 + OH <=> PXC2H4cC6H11 + H2O', [8.820000e+03, 2.9, 273.0]) # 10LV # Reaction 1714 reaction('C2H5cC6H11 + OH <=> C2H5TXcC6H10 + H2O', [1.410000e+03, 2.91, -2538.0]) # 10LV # Reaction 1715 reaction('C2H5cC6H11 + OH <=> C2H5S2XcC6H10 + H2O', [9.230000e+03, 2.84, -1603.0]) # 10LV # Reaction 1716 reaction('C2H5cC6H11 + OH <=> C2H5S3XcC6H10 + H2O', [1.110000e+04, 2.84, -1055.0]) # 10LV # Reaction 1717 reaction('C2H5cC6H11 + OH <=> C2H5S4XcC6H10 + H2O', [4.540000e+03, 2.84, -1012.0]) # 10LV # Reaction 1718 reaction('C2H5cC6H11 + O2 <=> PXC2H4cC6H11 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1719 reaction('C2H5cC6H11 + O2 <=> SXC2H4cC6H11 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1720 reaction('C2H5cC6H11 + O2 <=> C2H5TXcC6H10 + HO2', [4.000000e+13, 0.0, 44000.0]) # =(iC4H10+O2) # Reaction 1721 reaction('C2H5cC6H11 + O2 <=> C2H5S2XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1722 reaction('C2H5cC6H11 + O2 <=> C2H5S3XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1723 reaction('C2H5cC6H11 + O2 <=> C2H5S4XcC6H10 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1724 reaction('C2H5cC6H11 + HO2 <=> PXC2H4cC6H11 + H2O2', [3.050000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1725 reaction('C2H5cC6H11 + HO2 <=> SXC2H4cC6H11 + H2O2', [7.130000e+03, 2.77, 14913.0]) # =(C3H8+HO2) # Reaction 1726 reaction('C2H5cC6H11 + HO2 <=> C2H5TXcC6H10 + H2O2', [1.240000e+03, 2.77, 10500.0]) # =(iC4H10+HO2) # Reaction 1727 reaction('C2H5cC6H11 + HO2 <=> C2H5S2XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1728 reaction('C2H5cC6H11 + HO2 <=> C2H5S3XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1729 reaction('C2H5cC6H11 + HO2 <=> C2H5S4XcC6H10 + H2O2', [1.400000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1730 reaction('C2H5cC6H11 + CH3 <=> SXC2H4cC6H11 + CH4', [7.130000e+01, 3.25, 13556.0]) # 10LV # Reaction 1731 reaction('C2H5cC6H11 + CH3 <=> PXC2H4cC6H11 + CH4', [2.590000e+01, 3.32, 11110.0]) # 10LV # Reaction 1732 reaction('C2H5cC6H11 + CH3 <=> C2H5TXcC6H10 + CH4', [3.130000e+01, 3.33, 8788.0]) # 10LV # Reaction 1733 reaction('C2H5cC6H11 + CH3 <=> C2H5S2XcC6H10 + CH4', [1.060000e+01, 3.47, 10333.0]) # 10LV # Reaction 1734 reaction('C2H5cC6H11 + CH3 <=> C2H5S3XcC6H10 + CH4', [2.980000e+02, 3.12, 11716.0]) # 10LV # Reaction 1735 reaction('C2H5cC6H11 + CH3 <=> C2H5S4XcC6H10 + CH4', [3.600000e+01, 3.25, 11369.0]) # 10LV # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of ethylcyclohexyl (C8H15) radicals ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # C-C bond beta scission reactions # Reaction 1736 falloff_reaction('PXC2H4cC6H11 (+ M) <=> cC6H11 + C2H4 (+ M)', kf=[6.030000e+10, 0.84, 27820.0], kf0=[1.000000e-43, 18.591, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-43.32, T3=200.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1737 falloff_reaction('SXC2H4cC6H11 (+ M) <=> PX8-2C8H15 (+ M)', kf=[6.030000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1738 falloff_reaction('C2H5TXcC6H10 (+ M) <=> CH2cC6H10 + CH3 (+ M)', kf=[3.630000e+11, 0.68, 24579.2], kf0=[1.100000e-39, 17.57, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-31.51, T3=219.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1739 falloff_reaction('C2H5TXcC6H10 (+ M) <=> C2H5-2-PXC6H10 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1740 falloff_reaction('C2H5S2XcC6H10 (+ M) <=> cC6H10 + C2H5 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1741 falloff_reaction('C2H5S2XcC6H10 (+ M) <=> PX8-3C8H15 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1742 falloff_reaction('C2H5S2XcC6H10 (+ M) <=> C2H5-3-PXC6H10 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1743 falloff_reaction('C2H5S3XcC6H10 (+ M) <=> S2XC8H15 (+ M)', kf=[6.030000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1744 falloff_reaction('C2H5S3XcC6H10 (+ M) <=> PXC2H4-4-1C6H11 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1745 falloff_reaction('C2H5S4XcC6H10 (+ M) <=> PXCH2-5-1C7H13 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Internal H transfer reactions # Reaction 1746 reaction('PXC2H4cC6H11 <=> C2H5S2XcC6H10', [4.580000e+08, 0.9, 22900.0]) # 09/SI-WA # Reaction 1747 reaction('PXC2H4cC6H11 <=> C2H5S3XcC6H10', [4.940000e+08, 0.78, 18644.0]) # 09/SI-WA # Reaction 1748 reaction('PXC2H4cC6H11 <=> C2H5S4XcC6H10', [7.970000e+08, 0.78, 22740.0]) # 09/SI-WA # Reaction 1749 reaction('SXC2H4cC6H11 <=> C2H5S3XcC6H10', [4.650000e+08, 1.02, 28687.0]) # 09/SI-WA # Reaction 1750 reaction('SXC2H4cC6H11 <=> C2H5S4XcC6H10', [1.190000e+09, 0.92, 22700.0]) # 09/SI-WA # Bimolecular reactions of ethylcyclohexyl (C8H15) radicals # Reaction 1751 falloff_reaction('PXC2H4cC6H11 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.500000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXC2H4cC6H11+H = cC6H11+C2H5 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1752 reaction('PXC2H4cC6H11 + H <=> cC6H11 + C2H5', [1.850000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXC2H4cC6H11+H = cC6H11+C2H5 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1753 reaction('PXC2H4cC6H11 + O <=> PXCH2cC6H11 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1754 falloff_reaction('SXC2H4cC6H11 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # SXC2H4cC6H11+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1755 reaction('SXC2H4cC6H11 + H <=> cC6H11 + C2H5', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # SXC2H4cC6H11+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1756 falloff_reaction('C2H5TXcC6H10 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # =(tC4H9+H) # C2H5TXcC6H10+H = cC6H11+C2H5 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) # Reaction 1757 reaction('C2H5TXcC6H10 + H <=> cC6H11 + C2H5', [2.600000e+36, -6.12, 25640.0]) # =(tC4H9+H) # C2H5TXcC6H10+H = cC6H11+C2H5 2.60E+36 -6.12 25640.0 ! =(tC4H9+H) # Reaction 1758 falloff_reaction('C2H5S2XcC6H10 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C2H5S2XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1759 reaction('C2H5S2XcC6H10 + H <=> cC6H11 + C2H5', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C2H5S2XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1760 falloff_reaction('C2H5S3XcC6H10 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C2H5S3XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1761 reaction('C2H5S3XcC6H10 + H <=> cC6H11 + C2H5', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C2H5S3XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1762 falloff_reaction('C2H5S4XcC6H10 + H (+ M) <=> C2H5cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # C2H5S4XcC6H10+H = cC6H11+C2H5 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1763 reaction('C2H5S4XcC6H10 + H <=> cC6H11 + C2H5', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # C2H5S4XcC6H10+H = cC6H11+C2H5 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reactions of C8H15 alkenyl radicals # Reaction 1764 falloff_reaction('PX8-2C8H15 (+ M) <=> SAX4-2C8H15 (+ M)', kf=[1.460000e+11, 0.0, 10516.8], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # Est-2 # Reaction 1765 falloff_reaction('PX8-2C8H15 (+ M) <=> PX6-2C6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # C2H5-2-PXC6H10(+M) = C2H5-2-SAX1C6H10(+M) 1.55E+02 2.83 15566.2 ! 08/TSwip # LOW / 1.50E-30 14.56 -602.4 / # TROE / -13.59 214 28 50000.0 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ # Reaction 1766 falloff_reaction('C2H5-2-PXC6H10 (+ M) <=> PXC2H4-2-1C4H7 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1767 falloff_reaction('PX8-3C8H15 (+ M) <=> PX1-3C6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1768 falloff_reaction('PX8-3C8H15 (+ M) <=> SAX5-3C8H15 (+ M)', kf=[1.460000e+11, 0.0, 10516.8], kf0=[9.900000e-38, 17.215, -603.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-16.33, T3=200.0, T1=28.0, T2=5000000.0)) # Est-2 # Reaction 1769 falloff_reaction('C2H5-3-PXC6H10 (+ M) <=> PXCH2-3-1C5H9 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # C2H5-3-PXC6H10(+M) = C2H5-3-TAX1C6H10(+M) 8.60E+01 2.62 8722.9 ! 08TSAc & Est-2 # LOW / 8.10E-33 15.214 -677.4 / # TROE / -30.39 206.0 28.0 50000.0 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ # Reaction 1770 falloff_reaction('S2XC8H15 (+ M) <=> C4H7 + C4H81 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1771 falloff_reaction('S2XC8H15 (+ M) <=> C7H12-16 + CH3 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1772 falloff_reaction('S2XC8H15 (+ M) <=> SAXC8H15 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1773 falloff_reaction('PXC2H4-4-1C6H11 (+ M) <=> S2XC6H11 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1774 falloff_reaction('PXC2H4-4-1C6H11 (+ M) <=> C2H5-4-SAX1C6H10 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1775 falloff_reaction('PXCH2-5-1C7H13 (+ M) <=> C4H7 + C4H81 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc # Reaction 1776 falloff_reaction('PXCH2-5-1C7H13 (+ M) <=> C6H10-15 + C2H5 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1777 falloff_reaction('PXCH2-5-1C7H13 (+ M) <=> CH3-5-SAX1C7H12 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1778 falloff_reaction('SAX4-2C8H15 (+ M) <=> C5H8-13 + nC3H7 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1779 falloff_reaction('C2H5-2-SAX1C6H10 (+ M) <=> CH2-3-1C5H8 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1780 reaction('C6H10-12 + C2H5 <=> C2H5-2-SAX1C6H10', [2.000000e+11, 0.0, 7500.0]) # =(aC3H4+CH3=iC4H7) # Reaction 1781 falloff_reaction('SAX5-3C8H15 (+ M) <=> C6H10-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1782 falloff_reaction('C2H5-3-TAX1C6H10 (+ M) <=> CH2-3-1C6H10 + CH3 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1783 falloff_reaction('C2H5-3-TAX1C6H10 (+ M) <=> CH2-3-1C5H8 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1784 falloff_reaction('SAXC8H15 (+ M) <=> C4H6 + pC4H9 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1785 falloff_reaction('C2H5-4-SAX1C6H10 (+ M) <=> C6H10-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1786 falloff_reaction('CH3-5-SAX1C7H12 (+ M) <=> C4H6 + sC4H9 (+ M)', kf=[3.390000e+11, 0.66, 31262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1787 falloff_reaction('PX1-4C8H15 (+ M) <=> C2H4 + SAXC6H11 (+ M)', kf=[1.040000e+12, -0.37, 25124.2], kf0=[5.900000e-31, 13.982, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-14.78, T3=229.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1788 falloff_reaction('PXC2H4-2-1C6H11 (+ M) <=> C2H5-2-SAX1C6H10 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1789 falloff_reaction('C2H5-2-SAX1C6H10 (+ M) <=> C6H10-12 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1790 falloff_reaction('PX1-3C8H15 (+ M) <=> C8H14-13 + H (+ M)', kf=[3.050000e+08, -1.35, 32487.5], kf0=[2.200000e-38, 13.17, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-58.42, T3=256.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1791 falloff_reaction('PXCH2-3-1C7H13 (+ M) <=> C4H6 + pC4H9 (+ M)', kf=[4.600000e+11, -0.41, 31253.7], kf0=[5.800000e-28, 12.34, -603.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.24, T3=231.0, T1=28.0, T2=50000.0)) # 08TSAwip # Reaction 1792 falloff_reaction('S4XC8H15 (+ M) <=> C5H8-14 + nC3H7 (+ M)', kf=[1.050000e+13, 0.17, 13408.3], kf0=[9.100000e-19, 11.346, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-56.53, T3=201.0, T1=28.0, T2=50000.0)) # 08TSAwip # Reactions of C8H14 # Reaction 1793 reaction('C2H3cC6H11 + H <=> C2H4 + cC6H11', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1794 reaction('C2H3cC6H11 + O <=> PXCH2cC6H11 + HCO', [3.300000e+08, 1.45, -402.0]) # =(C4H81+O) # Reaction 1795 reaction('cC6H11 + C2H3 <=> C2H3cC6H11', [8.250000e+14, -0.7, 0.0]) # 88TSA (C2H3+iC3H7) # Reaction 1796 reaction('C8H14-13 + H <=> C6H12 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1797 reaction('CH2-3-1C7H12 + H <=> C6H12 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of C7H15 branched alkyl radicals ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1798 falloff_reaction('PXCH2-2-C6H13 (+ M) <=> C6H12 + CH3 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1799 falloff_reaction('PXCH2-2-C6H13 (+ M) <=> C3H6 + pC4H9 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1800 falloff_reaction('PXCH2-2-C6H13 (+ M) <=> CH3-2-SXC6H12 (+ M)', kf=[1.830000e+02, 2.55, 10960.3], kf0=[5.400000e-26, 13.087, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.38, T3=215.0, T1=28.0, T2=5000000.0)) # 07TSA # Reaction 1801 falloff_reaction('CH3-2-SXC6H12 (+ M) <=> iC4H9 + C3H6 (+ M)', kf=[4.470000e+11, 0.57, 28044.5], kf0=[3.700000e-33, 14.91, -600.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-6.53, T3=333.0, T1=28.0, T2=50000.0)) # 07TSA # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of methylcyclohexane (C7H14) ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Inital C-C bond fission of methylcyclohexane # Reaction 1802 reaction('cC6H11 + CH3 <=> CH3cC6H11', [1.400000e+15, -0.68, 0.0]) # 90TSA (iC3H7+CH3) # Reaction 1803 reaction('CH3cC6H11 <=> C7H14-2', [4.170000e+15, 0.0, 71000.0]) # HW EST # Reaction 1804 reaction('CH3cC6H11 <=> C7H14', [4.170000e+15, 0.0, 71000.0]) # HW EST # Reactions of C7H14 alkenes # Reaction 1805 reaction('C7H14-2 <=> SAXC4H7 + nC3H7', [1.070000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1806 reaction('C7H14-2 <=> C4H81 + C3H6', [1.420000e+07, 1.65, 53752.0]) # 08/TSAwip # Reaction 1807 reaction('C7H14-2 + H <=> C3H6 + pC4H9', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1808 reaction('C7H14-2 + H <=> C4H81 + nC3H7', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1809 reaction('C7H14-2 + O <=> C2H3CHO + pC4H9 + H', [1.200000e+08, 1.65, 327.0]) # =(C3H6+O) # Reaction 1810 reaction('C7H14-2 + OH <=> aC3H4 + H2O + pC4H9', [3.100000e+06, 2.0, -298.0]) # =(C3H6+OH) # H-abstractions methylcyclohexane # Reaction 1811 reaction('CH3cC6H11 + H <=> PXCH2cC6H11 + H2', [1.680000e+05, 2.61, 6535.0]) # 10LV # Reaction 1812 reaction('CH3cC6H11 + H <=> CH3TXcC6H10 + H2', [5.430000e+05, 2.36, 2887.0]) # 10LV # Reaction 1813 reaction('CH3cC6H11 + H <=> CH3S2XcC6H10 + H2', [3.110000e+05, 2.57, 4359.0]) # 10LV # Reaction 1814 reaction('CH3cC6H11 + H <=> CH3S3XcC6H10 + H2', [2.970000e+05, 2.59, 4138.0]) # 10LV # Reaction 1815 reaction('CH3cC6H11 + H <=> CH3S4XcC6H10 + H2', [2.660000e+05, 2.52, 4452.0]) # 10LV # Reaction 1816 reaction('CH3cC6H11 + O <=> PXCH2cC6H11 + OH', [2.200000e+06, 2.4, 5504.0]) # 86/CW # Reaction 1817 reaction('CH3cC6H11 + O <=> CH3TXcC6H10 + OH', [1.570000e+05, 2.5, 1110.0]) # (iC4H10+O) # Reaction 1818 reaction('CH3cC6H11 + O <=> CH3S2XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1819 reaction('CH3cC6H11 + O <=> CH3S3XcC6H10 + OH', [9.520000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1820 reaction('CH3cC6H11 + O <=> CH3S4XcC6H10 + OH', [4.760000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 1821 reaction('CH3cC6H11 + OH <=> PXCH2cC6H11 + H2O', [5.330000e+03, 2.9, 504.0]) # 10LV # Reaction 1822 reaction('CH3cC6H11 + OH <=> CH3TXcC6H10 + H2O', [6.690000e+03, 2.82, 2966.0]) # 10LV # Reaction 1823 reaction('CH3cC6H11 + OH <=> CH3S2XcC6H10 + H2O', [8.130000e+03, 2.84, -1479.0]) # 10LV # Reaction 1824 reaction('CH3cC6H11 + OH <=> CH3S3XcC6H10 + H2O', [9.500000e+03, 2.85, -1023.0]) # 10LV # Reaction 1825 reaction('CH3cC6H11 + OH <=> CH3S4XcC6H10 + H2O', [5.820000e+03, 2.85, -1011.0]) # 10LV # Reaction 1826 reaction('CH3cC6H11 + O2 <=> PXCH2cC6H11 + HO2', [2.000000e+13, 0.0, 50930.0]) # =(C3H8+O2) # Reaction 1827 reaction('CH3cC6H11 + O2 <=> CH3TXcC6H10 + HO2', [4.000000e+13, 0.0, 44000.0]) # =(iC4H10+O2) # Reaction 1828 reaction('CH3cC6H11 + O2 <=> CH3S2XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1829 reaction('CH3cC6H11 + O2 <=> CH3S3XcC6H10 + HO2', [8.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1830 reaction('CH3cC6H11 + O2 <=> CH3S4XcC6H10 + HO2', [4.000000e+13, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1831 reaction('CH3cC6H11 + HO2 <=> PXCH2cC6H11 + H2O2', [3.050000e+04, 2.65, 17496.0]) # = C3H8+HO2) HW2010 EVAL. # Reaction 1832 reaction('CH3cC6H11 + HO2 <=> CH3TXcC6H10 + H2O2', [1.240000e+03, 2.77, 10500.0]) # =(iC4H10+HO2) # Reaction 1833 reaction('CH3cC6H11 + HO2 <=> CH3S2XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1834 reaction('CH3cC6H11 + HO2 <=> CH3S3XcC6H10 + H2O2', [2.810000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1835 reaction('CH3cC6H11 + HO2 <=> CH3S4XcC6H10 + H2O2', [1.400000e+02, 3.25, 14998.0]) # 10LV cyclohexane # Reaction 1836 reaction('CH3cC6H11 + CH3 <=> PXCH2cC6H11 + CH4', [3.750000e+01, 3.27, 13516.0]) # 10LV # Reaction 1837 reaction('CH3cC6H11 + CH3 <=> CH3TXcC6H10 + CH4', [1.910000e+01, 3.27, 9022.0]) # 10LV # Reaction 1838 reaction('CH3cC6H11 + CH3 <=> CH3S2XcC6H10 + CH4', [6.680000e+01, 3.21, 11418.0]) # 10LV # Reaction 1839 reaction('CH3cC6H11 + CH3 <=> CH3S3XcC6H10 + CH4', [7.180000e+01, 3.26, 11303.0]) # 10LV # Reaction 1840 reaction('CH3cC6H11 + CH3 <=> CH3S4XcC6H10 + CH4', [1.820000e+01, 3.36, 10931.0]) # 10LV # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of methylcyclohexyl (C7H13) radicals ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # C-C bond beta scission reactions # Reaction 1841 falloff_reaction('PXCH2cC6H11 (+ M) <=> PXC7H13 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1842 falloff_reaction('CH3TXcC6H10 (+ M) <=> CH3-2-PXC6H10 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1843 falloff_reaction('CH3S2XcC6H10 (+ M) <=> PX7-2C7H13 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1844 falloff_reaction('CH3S2XcC6H10 (+ M) <=> cC6H10 + CH3 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1845 falloff_reaction('CH3S2XcC6H10 (+ M) <=> CH3-3-PXC6H10 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1846 falloff_reaction('CH3S3XcC6H10 (+ M) <=> SXC7H13 (+ M)', kf=[3.010000e+12, 0.07, 26982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1kcal for Cter-Csec) # Reaction 1847 falloff_reaction('CH3S3XcC6H10 (+ M) <=> CH3-4-PXC6H10 (+ M)', kf=[3.010000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1848 falloff_reaction('CH3S4XcC6H10 (+ M) <=> PXCH2-5-1C6H11 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Internal H transfer reactions # Reaction 1849 reaction('PXCH2cC6H11 <=> CH3S3XcC6H10', [4.650000e+08, 1.02, 28687.0]) # 09/SI-WA # Reaction 1850 reaction('PXCH2cC6H11 <=> CH3S4XcC6H10', [1.190000e+09, 0.92, 22700.0]) # 09/SI-WA # Bimolecular reactions # Reaction 1851 falloff_reaction('PXCH2cC6H11 + H (+ M) <=> CH3cC6H11 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[1.500000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # =(nC3H7+H) # PXCH2cC6H11+H = cC6H11+CH3 1.70E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm # Reaction 1852 reaction('PXCH2cC6H11 + H <=> cC6H11 + CH3', [1.850000e+24, -2.92, 12505.0]) # =(nC3H7+H) 1 atm # PXCH2cC6H11+H = cC6H11+CH3 1.55E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm # Reaction 1853 reaction('PXCH2cC6H11 + O <=> cC6H11 + CH2O', [9.600000e+13, 0.0, 0.0]) # =(nC3H7+O) # Reaction 1854 falloff_reaction('CH3TXcC6H10 + H (+ M) <=> CH3cC6H11 (+ M)', kf=[2.400000e+13, 0.0, 0.0], kf0=[1.470000e+61, -12.94, 8000.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.0, T3=1456.4, T1=1000.0, T2=10000.5)) # =(tC4H9+H) # CH3TXcC6H10+H = cC6H11+CH3 2.80E+34 -5.69 20500.0 ! =(tC4H9+H) # Reaction 1855 reaction('CH3TXcC6H10 + H <=> cC6H11 + CH3', [2.600000e+36, -6.12, 25640.0]) # =(tC4H9+H) # CH3TXcC6H10+H = cC6H11+CH3 2.60E+36 -6.12 25640.0 ! =(tC4H9+H) # Reaction 1856 falloff_reaction('CH3S2XcC6H10 + H (+ M) <=> CH3cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # CH3S2XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1857 reaction('CH3S2XcC6H10 + H <=> cC6H11 + CH3', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # CH3S2XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1858 falloff_reaction('CH3S3XcC6H10 + H (+ M) <=> CH3cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # CH3S3XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1859 reaction('CH3S3XcC6H10 + H <=> cC6H11 + CH3', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # CH3S3XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reaction 1860 falloff_reaction('CH3S4XcC6H10 + H (+ M) <=> CH3cC6H11 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # CH3S4XcC6H10+H = cC6H11+CH3 1.18E+24 -2.81 10009.0 ! =(iC3H7+H)0.1 atm # Reaction 1861 reaction('CH3S4XcC6H10 + H <=> cC6H11 + CH3', [2.800000e+28, -3.94, 15916.0]) # =(iC3H7+H) 1 atm # CH3S4XcC6H10+H = cC6H11+CH3 8.00E+24 -2.83 17542.0 ! =(iC3H7+H) 10 atm # Reactions of C7H13 alkenyl radicals # Reaction 1862 falloff_reaction('SXC7H13 (+ M) <=> SAXC7H13 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1863 falloff_reaction('SXC7H13 (+ M) <=> C4H7 + C3H6 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1864 falloff_reaction('CH3-4-PXC6H10 (+ M) <=> SXC5H9 + C2H4 (+ M)', kf=[1.760000e+11, 0.57, 28791.0], kf0=[2.800000e-44, 18.729, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-14.66, T3=219.0, T1=28.0, T2=50000.0)) # 08TSAa # Reaction 1865 falloff_reaction('CH3-4-PXC6H10 (+ M) <=> CH3-4-SAXC6H10 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1866 falloff_reaction('PXCH2-5-1C6H11 (+ M) <=> C4H7 + C3H6 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1867 falloff_reaction('PXCH2-5-1C6H11 (+ M) <=> C6H10-15 + CH3 (+ M)', kf=[1.760000e+11, 0.57, 28791.6], kf0=[4.700000e-39, 16.77, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-27.89, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reaction 1868 falloff_reaction('PXCH2-5-1C6H11 (+ M) <=> CH3-5-SAXC6H10 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # PX7-2C7H13(+M) = PX5-2C5H9+C2H4(+M) 9.12E+11 0.31 27237.8 ! 08TSAb (lumped C5H9) # Reaction 1869 falloff_reaction('PX7-2C7H13 (+ M) <=> SAXC5H9 + C2H4 (+ M)', kf=[9.120000e+11, 0.31, 27237.8], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb (lumped C5H9 # Reaction 1870 falloff_reaction('PX7-2C7H13 (+ M) <=> SAX4-2C7H13 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1871 falloff_reaction('SAX4-2C7H13 (+ M) <=> C5H8-13 + C2H5 (+ M)', kf=[3.050000e+08, -1.35, 32487.5], kf0=[2.200000e-38, 13.17, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-58.42, T3=256.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1872 falloff_reaction('CH3-2-PXC6H10 (+ M) <=> CH3-2-PXC4H6 + C2H4 (+ M)', kf=[3.980000e+12, 0.12, 27571.6], kf0=[3.300000e-43, 18.35, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.87, T3=227.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1873 falloff_reaction('CH3-2-PXC6H10 + H (+ M) <=> CH3-2-1C6H11 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # = nC3H7+H # Reaction 1874 falloff_reaction('CH3-2-PXC6H10 (+ M) <=> CH3-2-SAXC6H10 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1875 falloff_reaction('CH3-2-SAXC6H10 (+ M) <=> CH3-2-C4H5-13 + C2H5 (+ M)', kf=[3.050000e+08, -1.35, 32487.5], kf0=[2.200000e-38, 13.17, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-58.42, T3=256.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1876 falloff_reaction('CH3-3-PXC6H10 (+ M) <=> PXCH2-3-1C4H7 + C2H4 (+ M)', kf=[2.380000e+11, 0.51, 27281.5], kf0=[1.800000e-57, 23.463, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-2.46, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1877 falloff_reaction('CH3-3-PXC6H10 (+ M) <=> CH3-3-TAXC6H10 (+ M)', kf=[8.600000e+01, 2.62, 8722.9], kf0=[8.100000e-33, 15.214, -677.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-30.39, T3=206.0, T1=28.0, T2=50000.0)) # 08TSAc & Est-2 # Reaction 1878 falloff_reaction('CH3-3-TAXC6H10 (+ M) <=> CH3-2-C4H5-13 + C2H5 (+ M)', kf=[4.600000e+11, -0.41, 31253.7], kf0=[5.800000e-28, 12.34, -603.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.24, T3=231.0, T1=28.0, T2=50000.0)) # 08TSAwip # Reaction 1879 falloff_reaction('CH3-4-SAXC6H10 (+ M) <=> C5H8-13 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 31262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1 kcal/mol Ctert-Csec) # Reaction 1880 falloff_reaction('CH3-4-SAXC6H10 (+ M) <=> C6H10-13 + CH3 (+ M)', kf=[4.600000e+11, -0.41, 31253.7], kf0=[5.800000e-28, 12.34, -603.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.24, T3=231.0, T1=28.0, T2=50000.0)) # 08TSAwip # Reaction 1881 falloff_reaction('SAXC7H13 (+ M) <=> C4H6 + nC3H7 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1882 falloff_reaction('CH3-5-SAXC6H10 (+ M) <=> C4H6 + iC3H7 (+ M)', kf=[3.390000e+11, 0.66, 31262.9], kf0=[4.000000e-42, 18.045, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip (-1 kcal/mol Ctert-Csec) # Reaction 1883 reaction('PAXCH2-2-1C6H11 <=> aC3H4 + pC4H9', [2.000000e+13, 0.0, 50078.0]) # 73/TSA # Reaction 1884 falloff_reaction('PX1-3C7H13 (+ M) <=> C7H12-13 + H (+ M)', kf=[4.270000e+09, -0.96, 31962.9], kf0=[3.000000e-45, 13.55, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-35.89, T3=249.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1885 falloff_reaction('PXCH2-3-1C6H11 (+ M) <=> nC3H7 + C4H6 (+ M)', kf=[4.600000e+11, -0.41, 31253.7], kf0=[5.800000e-28, 12.34, -603.2], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.24, T3=231.0, T1=28.0, T2=50000.0)) # 08TSAwip # Reaction 1886 falloff_reaction('PXC2H4-2-1C5H9 (+ M) <=> C2H5-2-SAX1C5H9 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1887 reaction('C5H8-12 + C2H5 <=> C2H5-2-SAX1C5H9', [2.000000e+11, 0.0, 7500.0]) # =(aC3H4+CH3=iC4H7) # Reaction 1888 reaction('C2H5-2-C4H513 + CH3 <=> C2H5-2-SAX1C5H9', [2.000000e+11, 0.0, 7500.0]) # =(aC3H4+CH3=iC4H7) # Reaction 1889 falloff_reaction('S3XC7H13 (+ M) <=> C5H8-14 + C2H5 (+ M)', kf=[5.500000e+11, 0.55, 28084.3], kf0=[3.100000e-43, 18.418, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-32.13, T3=207.0, T1=28.0, T2=50000.0)) # 08TSAb # Reaction 1890 falloff_reaction('S3XC7H13 (+ M) <=> C2H3 + C5H10 (+ M)', kf=[1.390000e+12, -0.58, 37797.3], kf0=[8.000000e-40, 15.349, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-38.64, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reactions of C7H12 # Reaction 1891 reaction('C7H12-13 + H <=> C5H10 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1892 reaction('C2H5 + lC5H7 <=> C7H12-13', [4.400000e+14, -0.38, 513.0]) # = (reverse C5H10=C2H5+aC3H5) # Reaction 1893 reaction('C7H12-16 <=> aC3H5 + C4H7', [2.140000e+23, -2.03, 74958.0]) # 08/TSAwip # Reaction 1894 reaction('C7H12-16 + H <=> C2H4 + PXC5H9', [1.600000e+22, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1895 reaction('CH2-3-1C6H10 + H <=> C5H10 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1896 reaction('CH2cC6H10 + H <=> PXC7H13', [8.000000e+21, -2.39, 11180.0]) # =(C3H6+H) # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reactions of cyclohexane (C6H12) ! # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Inital C-C bond fission of cyclohexane # Reaction 1897 reaction('cC6H12 <=> C6H12', [5.010000e+16, 0.0, 88232.0]) # 78/TSA # H-abstractions cyclohexane # Reaction 1898 reaction('cC6H12 + H <=> cC6H11 + H2', [3.940000e+05, 2.69, 3837.0]) # 10LV # Reaction 1899 reaction('cC6H12 + O <=> cC6H11 + OH', [1.430000e+05, 2.71, 2106.0]) # =(C3H8+O)*3 # Reaction 1900 reaction('cC6H12 + OH <=> cC6H11 + H2O', [2.830000e+05, 2.88, -1015.0]) # 10LV # Reaction 1901 reaction('cC6H12 + O2 <=> cC6H11 + HO2', [2.400000e+14, 0.0, 47590.0]) # =(C3H8+O2) # Reaction 1902 reaction('cC6H12 + HO2 <=> cC6H11 + H2O2', [8.440000e+02, 3.25, 14998.0]) # 10LV # Reaction 1903 reaction('cC6H12 + CH3 <=> cC6H11 + CH4', [3.820000e+02, 3.21, 11633.65]) # 10LV # Cyclohexyl beta-scission reactions # Reaction 1904 falloff_reaction('cC6H11 (+ M) <=> PXC6H11 (+ M)', kf=[6.030000e+12, 0.07, 27982.9], kf0=[5.100000e-33, 15.29, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-25.11, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1905 falloff_reaction('cC6H11 (+ M) <=> cC6H10 + H (+ M)', kf=[3.340000e+11, 0.69, 33947.9], kf0=[3.000000e-40, 17.33, -602.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-19.22, T3=230.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Bimolecular reactions # Reaction 1906 falloff_reaction('cC6H11 + H (+ M) <=> cC6H12 (+ M)', kf=[4.800000e+13, 0.0, 0.0], kf0=[1.700000e+58, -12.08, 11263.7], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.649, T3=1213.1, T1=1213.1, T2=13369.7)) # =(iC3H7+H) # Low-T chemistry of cyclohexane # Reaction 1907 reaction('cC6H11 + O2 <=> OH + CO + C5H10', [7.190000e+13, 0.0, 18056.0]) # 09FER/ZAD # Reaction 1908 reaction('cC6H11 + O2 <=> cC6H10O2H-2', [6.950000e+13, 0.0, 12080.0]) # 09FER/ZAD # Reaction 1909 reaction('cC6H11 + O2 <=> cC6H11O2', [1.170000e+12, 0.0, -1494.0]) # 09FER/ZAD # Reaction 1910 reaction('cC6H11O2 <=> cC6H10O2H-2', [2.110000e+09, 0.0, 20567.0]) # 09FER/ZAD # Reaction 1911 reaction('cC6H11O2 <=> cC6H10 + HO2', [5.000000e+12, 0.0, 33000.0]) # 10HW EST # Reaction 1912 reaction('cC6H10O2H-2 <=> cC6H10 + HO2', [2.000000e+11, 0.0, 20000.0]) # 10HW EST # Reaction 1913 reaction('cC6H10O2H-2 => OH + CO + C5H10', [2.450000e+12, 0.0, 18060.0]) # 09FER/ZAD # Reaction 1914 reaction('cC6H10O2H-2 + O2 <=> SOOcC6O2H', [4.000000e+12, 0.0, 0.0]) # 10HW EST # Reaction 1915 reaction('SOOcC6O2H <=> SOOcC6O + OH', [1.000000e+13, 0.0, 18000.0]) # 10HW EST # Reaction 1916 reaction('SOOcC6O => CO + OH + C4H81 + HCO', [3.000000e+13, 0.0, 20000.0]) # 10HW EST # Alkenyl C6H11 radicals reactions # Reaction 1917 falloff_reaction('PXC6H11 (+ M) <=> C4H7 + C2H4 (+ M)', kf=[3.980000e+12, 0.12, 27571.6], kf0=[3.300000e-43, 18.35, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.87, T3=227.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1918 falloff_reaction('PXC6H11 (+ M) <=> SAXC6H11 (+ M)', kf=[1.550000e+02, 2.83, 15566.2], kf0=[1.500000e-30, 14.56, -602.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.59, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1919 falloff_reaction('SAXC6H11 + H (+ M) <=> C6H12 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # (aC3H5+H) # Reaction 1920 falloff_reaction('SAXC6H11 (+ M) <=> C4H6 + C2H5 (+ M)', kf=[3.390000e+11, 0.66, 32262.9], kf0=[4.000000e-42, 18.05, -602.6], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.5, T3=246.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1921 falloff_reaction('PXC6H11 (+ M) <=> PXCH2cC5H9 (+ M)', kf=[9.550000e+08, 0.36, 10704.0], kf0=[2.300000e-28, 14.28, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-18.98, T3=214.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1922 falloff_reaction('PXCH2cC5H9 (+ M) <=> CH3S3XcC5H8 (+ M)', kf=[6.610000e+01, 2.85, 21082.1], kf0=[1.100000e-36, 16.12, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.57, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1923 falloff_reaction('CH3S3XcC5H8 (+ M) <=> SXC6H11 (+ M)', kf=[7.590000e+12, 0.15, 32940.5], kf0=[1.100000e-36, 16.19, -602.5], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-21.6, T3=225.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1924 falloff_reaction('CH3S3XcC5H8 (+ M) <=> PXCH2-4-1C5H9 (+ M)', kf=[3.550000e+12, 0.15, 32404.0], kf0=[1.900000e-36, 15.96, -578.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-11.13, T3=269.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1925 falloff_reaction('PXCH2-4-1C5H9 (+ M) <=> aC3H5 + C3H6 (+ M)', kf=[5.370000e+12, 0.12, 23947.3], kf0=[4.900000e-31, 14.54, -578.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-11.9, T3=267.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1926 falloff_reaction('SXC6H11 (+ M) <=> C3H6 + aC3H5 (+ M)', kf=[4.570000e+12, 0.13, 24386.4], kf0=[2.500000e-31, 14.57, -578.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-13.17, T3=268.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1927 falloff_reaction('S2XC6H11 (+ M) <=> C5H8-14 + CH3 (+ M)', kf=[8.130000e+10, 0.78, 29648.0], kf0=[4.000000e-39, 16.782, -600.4], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-7.03, T3=314.0, T1=28.0, T2=50000.0)) # 07TSA # Reaction 1928 falloff_reaction('S2XC6H11 (+ M) <=> PXCH2-3-1C5H9 (+ M)', kf=[7.590000e+06, 1.81, 6447.8], kf0=[9.300000e-19, 11.698, -602.9], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-58.54, T3=201.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1929 falloff_reaction('PXCH2-3-1C5H9 (+ M) <=> C4H6 + C2H5 (+ M)', kf=[4.900000e+12, 0.15, 11139.1], kf0=[1.700000e-14, 9.652, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-76.6, T3=221.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1930 falloff_reaction('PX1-3C6H11 (+ M) <=> C6H10-13 + H (+ M)', kf=[4.270000e+09, -0.96, 31962.9], kf0=[3.000000e-45, 13.55, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-35.89, T3=249.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1931 reaction('PAXCH2-2-1C5H9 <=> aC3H4 + nC3H7', [2.000000e+13, 0.0, 50078.0]) # 73/TSA # Reaction 1932 falloff_reaction('PX6-2C6H11 (+ M) <=> SAXC4H7 + C2H4 (+ M)', kf=[1.040000e+12, -0.37, 25124.2], kf0=[5.900000e-31, 13.982, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-14.78, T3=229.0, T1=28.0, T2=50000.0)) # 08/TSAwip # Reaction 1933 falloff_reaction('PXC2H4-2-1C4H7 (+ M) <=> C2H3-2-1C4H7 + H (+ M)', kf=[4.270000e+09, -0.96, 31962.9], kf0=[3.000000e-45, 13.55, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-35.89, T3=249.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reactions of C6H10 # Reaction 1934 reaction('C6H10-13 + H <=> C4H81 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1935 falloff_reaction('lC5H7 + CH3 (+ M) <=> C6H10-13 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # 91TSA # Reaction 1936 reaction('C6H10-15 + H <=> C4H7 + C2H4', [1.600000e+22, -2.39, 11180.0]) # =(C3H6+H) # Reaction 1937 reaction('aC3H5 + aC3H5 <=> C6H10-15', [1.020000e+13, 0.0, 262.0]) # 91TSA # Reaction 1938 reaction('C6H10-15 + H <=> SAXC6H9-15 + H2', [3.300000e+05, 2.5, 2490.0]) # (=C3H6+H) # Reaction 1939 reaction('C6H10-15 + OH <=> SAXC6H9-15 + H2O', [4.140000e+06, 2.0, -298.0]) # (=C3H6+OH) # Reaction 1940 reaction('C6H10-15 + CH3 <=> SAXC6H9-15 + CH4', [2.940000e+00, 3.5, 5675.0]) # (=C3H6+CH3) # Reaction 1941 reaction('C4H6 + C2H3 <=> SAXC6H9-15', [4.200000e+13, 0.0, 1300.0]) # 04/CAV # Reaction 1942 reaction('C6H10-12 + H <=> C4H6 + C2H5', [2.000000e+13, 0.0, 2000.0]) # 97WAN/FRE # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # cC6H10 reactions # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # Reaction 1943 reaction('cC6H10 <=> C4H6 + C2H4', [5.500000e+12, 0.76, 62450.0]) # 09/SIR # Reaction 1944 reaction('cC6H10 <=> cC6H8-13 + H2', [7.080000e+09, 1.12, 59560.0]) # 09/SIR # Reaction 1945 reaction('cC6H10 + H <=> SAXcC6H9 + H2', [2.300000e+05, 2.5, 2490.0]) # (=C3H6+H) # Reaction 1946 reaction('cC6H10 + O <=> SAXcC6H9 + OH', [2.400000e+11, 0.7, 5880.0]) # (=C3H6+O) # Reaction 1947 reaction('cC6H10 + OH <=> SAXcC6H9 + H2O', [4.140000e+06, 2.0, -298.0]) # (=C3H6+OH) # Reaction 1948 reaction('SAXcC6H9 + HO2 <=> cC6H10 + O2', [2.660000e+12, 0.0, 0.0]) # (=C3H6+O2) # Reaction 1949 reaction('cC6H10 + CH3 <=> SAXcC6H9 + CH4', [2.940000e+00, 3.5, 5675.0]) # (=C3H6+CH3) # Reaction 1950 falloff_reaction('SAXcC6H9 + H (+ M) <=> cC6H10 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # (aC3H5+H) # Reaction 1951 reaction('SAXcC6H9 <=> cC6H8-13 + H', [2.670000e+12, 0.71, 49792.2]) # 09/SIR # Reaction 1952 reaction('SAXcC6H9 + H <=> cC6H8-13 + H2', [1.800000e+12, 0.0, 0.0]) # (=C4H7+H) # Reaction 1953 reaction('SAXcC6H9 + O2 <=> cC6H8-13 + HO2', [1.000000e+11, 0.0, 0.0]) # (=C4H7+H) # Reaction 1954 reaction('SAXcC6H9 + CH3 <=> cC6H8-13 + CH4', [1.100000e+13, 0.0, 0.0]) # (=C4H7+H) # Reaction 1955 reaction('cC6H8-13 <=> C6H6 + H2', [2.510000e+13, 0.0, 59020.0]) # 73/ALF # Reaction 1956 reaction('cC6H8-13 + H <=> SAXcC6H7 + H2', [2.300000e+05, 2.5, 2490.0]) # (=C3H6+H) # Reaction 1957 reaction('cC6H8-13 + O <=> SAXcC6H7 + OH', [2.400000e+11, 0.7, 5880.0]) # (=C3H6+O) # Reaction 1958 reaction('cC6H8-13 + OH <=> SAXcC6H7 + H2O', [4.140000e+06, 2.0, -298.0]) # (=C3H6+OH) # Reaction 1959 reaction('SAXcC6H7 + HO2 <=> cC6H8-13 + O2', [2.660000e+12, 0.0, 0.0]) # (=C3H6+O2) # Reaction 1960 reaction('cC6H8-13 + CH3 <=> SAXcC6H7 + CH4', [2.940000e+00, 3.5, 5675.0]) # (=C3H6+CH3) # Reaction 1961 falloff_reaction('SAXcC6H7 + H (+ M) <=> cC6H8-13 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # (aC3H5+H) # Reaction 1962 reaction('SAXcC6H7 <=> C6H6 + H', [6.760000e+11, 0.78, 30230.0]) # 09/SIR # Reaction 1963 reaction('SAXcC6H7 + H <=> C6H6 + H2', [1.800000e+12, 0.0, 0.0]) # (=C4H7+H) # Reaction 1964 reaction('SAXcC6H7 + O2 <=> C6H6 + HO2', [1.000000e+11, 0.0, 0.0]) # (=C4H7+H) # Reaction 1965 reaction('SAXcC6H7 + CH3 <=> C6H6 + CH4', [1.100000e+13, 0.0, 0.0]) # (=C4H7+H) # Reactions of C5H11 alkyl radicals # Reaction 1966 falloff_reaction('PXCH2-2-C4H9 (+ M) <=> C3H6 + C2H5 (+ M)', kf=[5.470000e+11, 0.5, 27798.1], kf0=[8.500000e-37, 16.21, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-26.7, T3=216.0, T1=28.0, T2=50000.0)) # 08TSAc (2-methyl-pent-4-yl) # Reactions of C5H9 alkenyl radicals # Reaction 1967 reaction('PAXCH2-2-1C4H7 <=> aC3H4 + C2H5', [2.000000e+13, 0.0, 50078.0]) # 73/TSA # Reaction 1968 falloff_reaction('CH3-2-PXC4H6 (+ M) <=> CH3-2-C4H5-13 + H (+ M)', kf=[4.270000e+09, -0.96, 31962.9], kf0=[3.000000e-45, 13.55, -603.1], efficiencies='CH4:2.0 CO:1.5 AR:0.7 CO2:2.0 H2O:6.0 C2H6:3.0 H2:2.0', falloff=Troe(A=-35.89, T3=249.0, T1=28.0, T2=50000.0)) # 08/TSwip # Reaction 1969 reaction('C2H4 + CH3CCH2 <=> CH3-2-PXC4H6', [7.930000e+38, -8.47, 14220.0]) # 97WAN/FRE RRKM 1 atm # Reactions of C5H8 # Reaction 1970 reaction('C5H8-13 + H <=> C2H4 + CH3CHCH', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1971 reaction('C5H8-13 + H <=> C4H6-2 + CH3', [2.000000e+12, 0.0, 7000.0]) # =(C4H6+H) # Reaction 1972 reaction('C5H8-13 + H <=> C4H612 + CH3', [2.000000e+12, 0.0, 7000.0]) # =(C4H6+H) # Reaction 1973 reaction('C5H8-13 + H <=> lC5H7 + H2', [1.730000e+05, 2.5, 2490.0]) # (=C3H6+H) # Reaction 1974 reaction('C5H8-13 + OH <=> lC5H7 + H2O', [3.100000e+06, 2.0, -298.0]) # =(C3H6+OH) # Reaction 1975 reaction('C5H8-13 + CH3 <=> lC5H7 + CH4', [2.200000e+00, 3.5, 5675.0]) # =(C3H6+CH3) # Reaction 1976 reaction('C5H8-12 <=> C5H8-13', [2.200000e+14, 0.0, 67000.0]) # Reaction 1977 reaction('C5H8-12 <=> C2H4 + pC3H4', [6.600000e+12, 0.0, 58100.0]) # Reaction 1978 reaction('nC4H5 + CH3 <=> C5H8-13', [7.230000e+13, 0.0, 0.0]) # 04/LAU-FAR # Reaction 1979 reaction('C5H8-14 + H <=> aC3H5 + C2H4', [1.600000e+22, -2.39, 11180.0]) # = C3H6+H # Reaction 1980 reaction('C5H8-14 + H <=> lC5H7 + H2', [1.150000e+05, 2.5, 2490.0]) # (=C3H6+H) # Reaction 1981 reaction('C5H8-14 + H <=> C4H6 + CH3', [2.000000e+12, 0.0, 7000.0]) # =(C4H6+H) # Reaction 1982 reaction('C5H8-14 + OH <=> lC5H7 + H2O', [2.070000e+06, 2.0, -298.0]) # (=C3H6+OH) # Reaction 1983 reaction('C5H8-14 + CH3 <=> lC5H7 + CH4', [1.470000e+00, 3.5, 5675.0]) # =(C3H6+CH3) # Reaction 1984 reaction('CH3-2-C4H5-13 + H <=> C3H6 + C2H3', [1.460000e+30, -4.34, 21647.0]) # =(C4H6+H) # Reaction 1985 reaction('CH3-2-C4H5-13 + H <=> C4H6 + CH3', [8.000000e+21, -2.39, 11180.0]) # 91TSA RRKM 1 atm # Reaction 1986 reaction('CH3-2-C4H5-13 + H <=> PAXCH2-2-C4H5 + H2', [1.200000e+06, 2.54, 6760.0]) # 89TSA (=iC4H8+H) # Reaction 1987 reaction('CH3-2-C4H5-13 + OH <=> PAXCH2-2-C4H5 + H2O', [3.100000e+06, 2.0, -298.0]) # =(C3H6+OH) # Reaction 1988 reaction('CH3-2-C4H5-13 + CH3 <=> PAXCH2-2-C4H5 + CH4', [2.200000e+00, 3.5, 5675.0]) # =(C3H6+CH3) # Reaction 1989 reaction('CH3 + iC4H5 <=> CH3-2-C4H5-13', [2.000000e+13, 0.0, 0.0]) # PW P # LOW / 4.270E+58 -11.940 9769.80 / # TROE / 0.175 1340.6 60000.0 10139.8 / # H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ # Reaction 1990 reaction('PAXCH2-2-C4H5 <=> aC3H4 + C2H3', [2.000000e+13, 0.0, 50078.0]) # 73/TSA # Reactions of C4H7 alkenyl radicals not included in USC mech II # Reaction 1991 falloff_reaction('SAXC4H7 (+ M) <=> C4H6 + H (+ M)', kf=[4.700000e+08, 1.32, 44697.6], kf0=[4.600000e-37, 15.37, -603.1], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0') # 08/TSAwip # Reaction 1992 falloff_reaction('SAXC4H7 + H (+ M) <=> C4H81 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[2.660000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0') # (ac3H5+H) # 2*(aC3H5+H) # Reaction 1993 falloff_reaction('SAXC4H7 + H (+ M) <=> C4H82 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[2.660000e+60, -12.0, 5967.8], efficiencies='CH4:2.0 CO:1.5 H2O:6.0 CO2:2.0 C2H6:3.0 H2:2.0') # (ac3H5+H) # 2*(aC3H5+H) # Reaction 1994 reaction('SAXC4H7 + H <=> C4H6 + H2', [1.800000e+13, 0.0, 0.0]) # (aC3H5+H) # Reaction 1995 reaction('SAXC4H7 + H <=> C4H612 + H2', [1.800000e+13, 0.0, 0.0]) # EST # Reaction 1996 reaction('C4H7 + H <=> SAXC4H7 + H', [1.000000e+13, 0.0, 0.0]) # EST # Reaction 1997 reaction('SAXC4H7 + O <=> C2H3 + CH3CHO', [6.000000e+13, 0.0, 0.0]) # (aC3H5+O) # Reaction 1998 reaction('SAXC4H7 + OH <=> C4H6 + H2O', [6.000000e+12, 0.0, 0.0]) # (aC3H5+OH) # Reaction 1999 reaction('SAXC4H7 + OH <=> C4H612 + H2O', [6.000000e+12, 0.0, 0.0]) # EST # Reaction 2000 reaction('SAXC4H7 + HO2 <=> C4H81 + O2', [1.000000e+12, 0.0, 0.0]) # EST # Reaction 2001 reaction('SAXC4H7 + HO2 <=> C4H82 + O2', [1.000000e+12, 0.0, 0.0]) # EST # Reaction 2002 reaction('SAXC4H7 + HCO <=> C4H81 + CO', [6.000000e+13, 0.0, 0.0]) # (aC3H5+HCO) # Reaction 2003 reaction('SAXC4H7 + HCO <=> C4H82 + CO', [6.000000e+13, 0.0, 0.0]) # EST # Reaction 2004 reaction('SAXC4H7 + CH3 <=> C4H6 + CH4', [1.000000e+13, 0.0, 0.0]) # EST # Reaction 2005 reaction('SAXC4H7 + CH3 <=> C4H612 + CH4', [1.000000e+13, 0.0, 0.0]) # EST # Reaction 2006 reaction('SAXC4H7 + C2H3 <=> C4H6 + C2H4', [1.000000e+13, 0.0, 0.0]) # EST # Reaction 2007 reaction('SAXC4H7 + C2H3 <=> C4H612 + C2H4', [1.000000e+13, 0.0, 0.0]) # EST # Reaction 2008 reaction('CH3 + aC3H4 <=> SAXC4H7', [5.000000e+12, 0.0, 7500.0]) # EST # Reaction 2009 reaction('CH3 + pC3H4 <=> SAXC4H7', [5.000000e+12, 0.0, 7500.0]) # EST # Reaction 2010 reaction('C4H81 + H <=> SAXC4H7 + H2', [1.300000e+06, 2.4, 4471.0]) # (C3H8+H) # Reaction 2011 reaction('C4H81 + OH <=> SAXC4H7 + H2O', [2.700000e+04, 2.39, 393.0]) # (C3H8+OH) # Reaction 2012 reaction('C4H81 + O <=> SAXC4H7 + OH', [4.760000e+04, 2.71, 2106.0]) # (C3H8+O) # Reaction 2013 reaction('C4H81 + HO2 <=> SAXC4H7 + H2O2', [7.130000e+03, 2.77, 14913.0]) # (C3H8+HO2) # Reaction 2014 reaction('C4H81 + CH3 <=> SAXC4H7 + CH4', [1.000000e+11, 0.0, 7300.0]) # =(C3H6+CH3) # Reaction 2015 reaction('C4H82 + H <=> SAXC4H7 + H2', [3.460000e+05, 2.5, 2490.0]) # 2x(C3H6+H) # Reaction 2016 reaction('C4H82 + O <=> SAXC4H7 + OH', [3.600000e+11, 0.7, 5880.0]) # 2X(C3H6+O) # Reaction 2017 reaction('C4H82 + OH <=> SAXC4H7 + H2O', [6.200000e+06, 2.0, -298.0]) # 2X(C3H6+OH) # Reaction 2018 reaction('C4H82 + HO2 <=> SAXC4H7 + H2O2', [1.420000e+04, 2.77, 14913.0]) # 2X(C3H6+HO2) # Reaction 2019 reaction('C4H82 + CH3 <=> SAXC4H7 + CH4', [4.400000e+00, 3.5, 5675.0]) # 2x(C3H6+CH3) # Low T of Methylcyclohexane (mostly global reactions) # Reaction 2020 reaction('PXCH2cC6H11 + HO2 => OH + CH2O + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2021 reaction('CH3TXcC6H10 + HO2 => OH + CH3CHO + cC5H9', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2022 reaction('CH3S2XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2023 reaction('CH3S3XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2024 reaction('CH3S4XcC6H10 + HO2 => OH + CH3CH2CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2025 reaction('PXCH2cC6H11 + O2 => HCO + C3H6 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2026 reaction('CH3TXcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2027 reaction('CH3S2XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2028 reaction('CH3S3XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2029 reaction('CH3S4XcC6H10 + O2 => HCO + C3H6 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2030 reaction('PXCH2cC6H11 + O2 <=> CH3cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2031 reaction('CH3TXcC6H10 + O2 <=> CH3cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2032 reaction('CH3S2XcC6H10 + O2 <=> CH3cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2033 reaction('CH3S3XcC6H10 + O2 <=> CH3cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2034 reaction('CH3S4XcC6H10 + O2 <=> CH3cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2035 reaction('PXCH2cC6H11 + O2 <=> CH3cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2036 reaction('CH3TXcC6H10 + O2 <=> CH3cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2037 reaction('CH3S2XcC6H10 + O2 <=> CH3cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2038 reaction('CH3S3XcC6H10 + O2 <=> CH3cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2039 reaction('CH3S4XcC6H10 + O2 <=> CH3cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2040 reaction('CH3cC6H10OO <=> CH3cC6H9OOH', [2.110000e+09, 0.0, 20567.0]) # EST # Reaction 2041 reaction('CH3cC6H10OO <=> CH2cC6H10 + HO2', [5.000000e+12, 0.0, 33000.0]) # EST # Reaction 2042 reaction('CH3cC6H9OOH <=> CH2cC6H10 + HO2', [3.000000e+11, 0.0, 13000.0]) # EST # Reaction 2043 reaction('CH3cC6H9OOH => HCO + C3H6 + aC3H5 + OH', [2.450000e+12, 0.0, 18060.0]) # EST # Reaction 2044 reaction('CH3cC6H9OOH + O2 => CH3cC6H9O3 + OH', [4.000000e+12, 0.0, 10000.0]) # EST # Reaction 2045 reaction('CH3cC6H9O3 => OH + CH2CHO + CH2CO + C3H6', [3.000000e+13, 0.0, 20000.0]) # EST # Low T of Ethylcyclohexane (mostly global reactions) # Reaction 2046 reaction('PXC2H4cC6H11 + HO2 => OH + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2047 reaction('SXC2H4cC6H11 + HO2 => OH + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2048 reaction('C2H5TXcC6H10 + HO2 => OH + CH3CH2CHO + cC5H9', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2049 reaction('C2H5S2XcC6H10 + HO2 => OH + C2H4 + CH3CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2050 reaction('C2H5S3XcC6H10 + HO2 => OH + C2H4 + CH3CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2051 reaction('C2H5S4XcC6H10 + HO2 => OH + C2H4 + CH3CHO + C4H7', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2052 reaction('PXC2H4cC6H11 + O2 => OH + HCO + C4H81 + aC3H5', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2053 reaction('SXC2H4cC6H11 + O2 => OH + HCO + C4H81 + aC3H5', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2054 reaction('C2H5TXcC6H10 + O2 => HCO + C4H81 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2055 reaction('C2H5S2XcC6H10 + O2 => HCO + C4H81 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2056 reaction('C2H5S3XcC6H10 + O2 => HCO + C4H81 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2057 reaction('C2H5S4XcC6H10 + O2 => HCO + C4H81 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2058 reaction('PXC2H4cC6H11 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2059 reaction('SXC2H4cC6H11 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2060 reaction('C2H5TXcC6H10 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2061 reaction('C2H5S2XcC6H10 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2062 reaction('C2H5S3XcC6H10 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2063 reaction('C2H5S4XcC6H10 + O2 <=> C2H5cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2064 reaction('PXC2H4cC6H11 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2065 reaction('SXC2H4cC6H11 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2066 reaction('C2H5TXcC6H10 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2067 reaction('C2H5S2XcC6H10 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2068 reaction('C2H5S3XcC6H10 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2069 reaction('C2H5S4XcC6H10 + O2 <=> C2H5cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2070 reaction('C2H5cC6H10OO <=> C2H5cC6H9OOH', [2.110000e+09, 0.0, 20567.0]) # EST # Reaction 2071 reaction('C2H5cC6H10OO <=> C2H4 + cC6H10 + HO2', [5.000000e+12, 0.0, 33000.0]) # EST # Reaction 2072 reaction('C2H5cC6H9OOH <=> C2H4 + cC6H10 + HO2', [3.000000e+11, 0.0, 13000.0]) # EST # Reaction 2073 reaction('C2H5cC6H9OOH => HCO + C4H81 + aC3H5 + OH', [2.450000e+12, 0.0, 18060.0]) # EST # Reaction 2074 reaction('C2H5cC6H9OOH + O2 => C2H5cC6H9O3 + OH', [4.000000e+12, 0.0, 10000.0]) # EST # Reaction 2075 reaction('C2H5cC6H9O3 => OH + CH2CHO + CH2CO + C4H81', [3.000000e+13, 0.0, 20000.0]) # EST # Low T of Propylcyclohexane (mostly global reactions) # Reaction 2076 reaction('PXC3H6cC6H11 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2077 reaction('SXC3H6cC6H11 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2078 reaction('S2XC3H6cC6H11 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2079 reaction('C3H7TXcC6H10 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2080 reaction('C3H7S2XcC6H10 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2081 reaction('C3H7S3XcC6H10 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2082 reaction('C3H7S4XcC6H10 + HO2 => OH + CH3CH2CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2083 reaction('PXC3H6cC6H11 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2084 reaction('SXC3H6cC6H11 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2085 reaction('S2XC3H6cC6H11 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2086 reaction('C3H7TXcC6H10 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2087 reaction('C3H7S2XcC6H10 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2088 reaction('C3H7S3XcC6H10 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2089 reaction('C3H7S4XcC6H10 + O2 => HCO + C5H10 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2090 reaction('PXC3H6cC6H11 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2091 reaction('SXC3H6cC6H11 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2092 reaction('S2XC3H6cC6H11 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2093 reaction('C3H7TXcC6H10 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2094 reaction('C3H7S2XcC6H10 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2095 reaction('C3H7S3XcC6H10 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2096 reaction('C3H7S4XcC6H10 + O2 <=> C3H7cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2097 reaction('PXC3H6cC6H11 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2098 reaction('SXC3H6cC6H11 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2099 reaction('S2XC3H6cC6H11 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2100 reaction('C3H7TXcC6H10 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2101 reaction('C3H7S2XcC6H10 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2102 reaction('C3H7S3XcC6H10 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2103 reaction('C3H7S4XcC6H10 + O2 <=> C3H7cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2104 reaction('C3H7cC6H10OO <=> C3H7cC6H9OOH', [2.110000e+09, 0.0, 20567.0]) # EST # Reaction 2105 reaction('C3H7cC6H10OO <=> C3H5cC6H11 + HO2', [5.000000e+12, 0.0, 33000.0]) # EST # Reaction 2106 reaction('C3H7cC6H9OOH <=> C3H5cC6H11 + HO2', [3.000000e+11, 0.0, 13000.0]) # EST # Reaction 2107 reaction('C3H7cC6H9OOH => HCO + C5H10 + aC3H5 + OH', [2.450000e+12, 0.0, 18060.0]) # EST # Reaction 2108 reaction('C3H7cC6H9OOH + O2 => C3H7cC6H9O3 + OH', [4.000000e+12, 0.0, 10000.0]) # EST # Reaction 2109 reaction('C3H7cC6H9O3 => OH + CH2CHO + CH2CO + C5H10', [3.000000e+13, 0.0, 20000.0]) # EST # Low T of Butylcyclohexane (mostly global reactions) # Reaction 2110 reaction('PXC4H8cC6H11 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2111 reaction('SXC4H8cC6H11 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2112 reaction('S2XC4H8cC6H11 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2113 reaction('C4H9TXcC6H10 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2114 reaction('C4H9S2XcC6H10 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2115 reaction('C4H9S3XcC6H10 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2116 reaction('C4H9S4XcC6H10 + HO2 => OH + C2H4 + CH3CHO + cC6H11', [2.400000e+13, 0.0, 0.0]) # EST # Reaction 2117 reaction('PXC4H8cC6H11 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2118 reaction('SXC4H8cC6H11 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2119 reaction('S2XC4H8cC6H11 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2120 reaction('C4H9TXcC6H10 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2121 reaction('C4H9S2XcC6H10 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2122 reaction('C4H9S3XcC6H10 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2123 reaction('C4H9S4XcC6H10 + O2 => HCO + C6H12 + aC3H5 + OH', [7.190000e+13, 0.0, 18056.0]) # EST # Reaction 2124 reaction('PXC4H8cC6H11 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2125 reaction('SXC4H8cC6H11 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2126 reaction('S2XC4H8cC6H11 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2127 reaction('C4H9TXcC6H10 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2128 reaction('C4H9S2XcC6H10 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2129 reaction('C4H9S3XcC6H10 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2130 reaction('C4H9S4XcC6H10 + O2 <=> C4H9cC6H10OO', [1.170000e+12, 0.0, -1494.0]) # EST # Reaction 2131 reaction('PXC4H8cC6H11 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2132 reaction('SXC4H8cC6H11 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2133 reaction('S2XC4H8cC6H11 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2134 reaction('C4H9TXcC6H10 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2135 reaction('C4H9S2XcC6H10 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2136 reaction('C4H9S3XcC6H10 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2137 reaction('C4H9S4XcC6H10 + O2 <=> C4H9cC6H9OOH', [6.950000e+13, 0.0, 12080.0]) # EST # Reaction 2138 reaction('C4H9cC6H10OO <=> C4H9cC6H9OOH', [2.110000e+09, 0.0, 20567.0]) # EST # Reaction 2139 reaction('C4H9cC6H10OO => C2H3cC6H11 + HO2 + C2H4', [5.000000e+12, 0.0, 33000.0]) # EST # Reaction 2140 reaction('C4H9cC6H9OOH => C2H3cC6H11 + HO2 + C2H4', [3.000000e+11, 0.0, 13000.0]) # EST # Reaction 2141 reaction('C4H9cC6H9OOH => HCO + C6H12 + aC3H5 + OH', [2.450000e+12, 0.0, 18060.0]) # EST # Reaction 2142 reaction('C4H9cC6H9OOH + O2 => C4H9cC6H9O3 + OH', [4.000000e+12, 0.0, 10000.0]) # EST # Reaction 2143 reaction('C4H9cC6H9O3 => OH + CH2CHO + CH2CO + C6H12', [3.000000e+13, 0.0, 20000.0]) # EST # Carbene reactions # Carbene reactions # Reaction 2144 reaction('CH3cC6H11 + O2 <=> CH2CHO + CH2O + pC4H9', [1.300000e+22, -1.16, 72000.0]) # est,10/HW # Reaction 2145 reaction('C2H5cC6H11 + O2 <=> CH2CHO + CH2O + 2 C2H4 + CH3', [1.500000e+24, -1.77, 76000.0]) # est,10/HW # Reaction 2146 reaction('C3H7cC6H11 + O2 <=> CH2CHO + CH2O + 2 C2H4 + C2H5', [1.500000e+24, -1.77, 76000.0]) # est,10/HW # Reaction 2147 reaction('C4H9cC6H11 + O2 <=> CH2CHO + CH2O + 3 C2H4 + CH3', [1.500000e+24, -1.77, 76000.0]) # est,10/HW # CH* emission # Reaction 2148 reaction('CH* => CH', [1.900000e+06, 0.0, 0.0]) # DUPLICATE # Reaction 2149 three_body_reaction('CH* + M => CH + M', [4.000000e+10, 0.5, 0.0]) # DUPLICATE # Reaction 2150 reaction('CH* + O2 => CH + O2', [2.400000e+12, 0.5, 0.0]) # Reaction 2151 reaction('C2H + O2 => CH* + CO2', [4.500000e+15, 0.0, 25000.0]) # OH* Chemiluminescence, Joel M. Hall, Eric L. Petersen, Int. J. Chem. # Kinet. # 38, 714-724 # Reaction 2152 three_body_reaction('H + O + M <=> OH* + M', [3.100000e+14, 0.0, 10000.0]) # Reaction 2153 reaction('OH* + AR <=> OH + AR', [2.170000e+10, 0.5, 2060.0]) # Reaction 2154 reaction('OH* + H2O <=> OH + H2O', [5.920000e+12, 0.5, -861.0]) # Reaction 2155 reaction('OH* + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # Reaction 2156 reaction('OH* + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # Reaction 2157 reaction('OH* + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # Reaction 2158 reaction('OH* + O2 <=> OH + O2', [2.100000e+12, 0.5, -482.0]) # Reaction 2159 reaction('OH* + OH <=> OH + OH', [1.500000e+12, 0.5, 0.0]) # Reaction 2160 reaction('OH* + H <=> OH + H', [1.500000e+12, 0.5, 0.0]) # Reaction 2161 reaction('OH* + O <=> OH + O', [1.500000e+12, 0.5, 0.0]) # Reaction 2162 reaction('OH* + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # Reaction 2163 reaction('OH* <=> OH', [1.400000e+06, 0.0, 0.0])