!**************************************************************************** ! ! A 38-species skeletal model for RP2-2 POSF5433 ! Developed by Tianfeng Lu (tianfeng.lu@uconn.edu) ! University of Connecticut ! ! based on ! ! HyChem model for RP2-2 POSF5433 ! Version 2.0 - High temperature chemistry ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! HyChem model for RP2-2 POSF5433 ! Version 2.0 - High temperature chemistry ! ! H. Wang, R. Xu, K. Wang, C.T. Bowman, D.F. Davidson, R.K. Hanson, ! K. Brezinsky, F.N. Egolfopoulos, A physics-based approach to modeling ! real-fuel combustion chemistry - I. Evidence from experiments, and ! thermodynamic, chemical kinetic and statistical considerations, ! Combustion and Flame 193 (2018) 502-519. ! ! R. Xu, K. Wang, S. Banerjee, J. Shao, T. Parise, Y. Zhu, S. Wang, ! A. Movaghar, D.J. Lee, R. Zhao, X. Han, Y. Gao, T. Lu, K. Brezinsky, ! F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang, ! A physics-based approach to modeling real-fuel combustion chemistry - ! II. Reaction kinetic models of jet and rocket fuels, ! Combustion and Flame 193 (2018) 520-537. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! Model description: Seven reaction steps to describe RP2-2 POSF5433 thermal ! decomposition and USC Mech IIa as the foundational fuel chemistry model. ! The cracked products considered are C2H4, H2, CH4, C3H6, 1-C4H8, i-C4H8, ! benzene, tuluene, CH3 and H. The oxidation kinetics of these cracking ! products are described by USC Mech IIa. ! !**************************************************************************** ELEMENTS O H C N END SPECIES POSF5433 C2H4 CH4 C3H6 iC4H8 C4H81 H2 C2H6 CO C6H6 C2H2 C6H5CH3 CH3 O2 O OH HO2 H2O H2O2 H CH2 CH2* HCO CH2O CH3O CO2 C2H3 C2H5 HCCO CH2CO CH2CHO C3H3 aC3H5 C5H4O C5H5 C6H5 C6H5O N2 END REACTIONS !For ChemKin Pro users, please uncomment the following line and comment out the above "REACTIONS" line !REACTIONS MAXSP=12 ! !R1 POSF5433 => 3.0917160C2H4+0.8038462C3H6+0.1545858iC4H8+0.3091716C4H81+0.1166667C6H6+0.05C6H5CH3+0.5H+1.5CH3 5.86E+25 -2.66 86197.0 !R2 POSF5433+H =>H2+0.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 7.66E-02 4.76 1294.9 !R3 POSF5433+CH3=>1.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 4.76E-07 5.95 4748.4 !R4 POSF5433+OH =>H2O+0.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 3.55E+10 1.02 213.2 !R5 POSF5433+O2 =>HO2+0.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 1.78E+15 0.06 43532.6 !R6 POSF5433+HO2=>H2O2+0.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 5.82E+04 2.94 11810.0 !R7 POSF5433+O=>OH+0.25CH4+3.0991124C2H4+0.8057692C3H6+0.1549556iC4H8+0.3099112C4H81+0.175C6H6+0.075C6H5CH3+0.3H+0.7CH3 8.94E+01 3.86 765.1 !R8 H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 !R9 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19 !R10 OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 !R11 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 !R12 H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78 H2/0.0/ H2O/0.0/ CO2/0.0/ !R13 H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 !R14 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 !R15 H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00 H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ !R16 O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00 H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ !R17 O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0 H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ !R18 H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00 TROE - Based on M=N2 * 1.10 LOW / 6.328E+19 -1.400 0.00 / TROE/ 0.5 1E-30 1E+30 / O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ !R19 H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 !R20 OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50 LOW / 2.010E+17 -0.584 -2293.00 /!Fit 88ZEL/EWI and 92BAU/COB TROE / 0.7346 94. 1756.00 5182.0 /!H2O=6xN2 88ZEL/EWI H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ !R21 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 !R22 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 !R23 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE !R24 HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE !R25 OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 Duplicate !R26 OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 Duplicate !R27 OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 Duplicate !R28 H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 !R29 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM !R30 H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM !R31 H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE !R32 H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K !R33 CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76 LOW / 1.173E+24 -2.79 4191. / H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ !R34 CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE !R35 CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE !R36 CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 !R37 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG !R38 HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 !R39 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 !R40 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 !R41 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM !R42 HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00 H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ !R43 HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 !R44 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB !R45 CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 !GRI LOW / 5.070E+27 -3.420 84350.00 / TROE/ 0.9320 197.00 1540.00 10300. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R46 HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 !GRI LOW / 1.350E+24 -2.570 1425.00 / TROE/ 0.7824 271.0 2755.00 6570.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R47 CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 !GRI LOW / 3.200E+27 -3.140 1230.00 / TROE/ 0.6800 78.00 1995.0 5590.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R48 CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI !R49 CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI !R50 CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI !R51 CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## !R52 CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## !R53 CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 !GRI LOW / 2.690E+33 -5.110 7095.00 / TROE/ 0.5907 275.0 1226.00 5185.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R54 CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI !R55 CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI !R56 CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI !R57 CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI !R58 CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI !R59 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI !R60 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI !R61 CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI !R62 CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI !R63 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI !R64 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI !R65 CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 !GRI LOW / 2.200E+30 -4.800 5560.00 / TROE/ 0.7580 94.00 1555.0 4200.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R66 CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI !R67 CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI !R68 CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI !R69 CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI !R70 CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI !R71 CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 !GRI LOW / 2.477E+33 -4.760 2440.00 / TROE/ 0.7830 74.00 2941.00 6964.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R72 CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI !R73 CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI !R74 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI !R75 CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI !R76 CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI !R77 CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI !R78 CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI !R79 CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI !R80 CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI !R81 CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI !R82 CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI !R83 CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 !GRI LOW / 1.770E+50 -9.670 6220.00 / TROE/ 0.5325 151.0 1038.00 4970.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R84 CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI !R85 CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated !R86 CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI !R87 CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI !R88 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI !R89 CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI !R90 CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI !R91 CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI !R92 CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI !R93 CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI !R94 CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI !R95 CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI !R96 HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI !R97 HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI !R98 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI !R99 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI !R100 C2H3 (+M) = C2H2+H (+M) 3.860E+08 1.620 37048.2 !96KNY/SLA LOW / 2.565E+27 -3.400 35798.72 / TROE/ 1.9816 5383.7 4.2932 -0.0795 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ !R101 C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) !R102 C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) !R103 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI !R104 C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI !R105 C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated !R106 C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA !R107 C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE !R108 C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !R109 CH2CO+H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 !calculated RRKM LOW /3.800E+41 -7.640 11900.00 / TROE /0.337 1707. 3200. 4131. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R110 CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI !R111 CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM !R112 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI !R113 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI !R114 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI !R115 C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 !GRI1.2 LOW / 1.400E+30 -3.860 3320.00 / TROE/ 0.7820 207.50 2663.00 6095.00/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ !R116 C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM !R117 C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM !R118 C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM !R119 C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM !R120 C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA !R121 C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA !R122 C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA !R123 C2H3+CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 !86TSA/HAM 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/C2H2/3.00/ C2H4/3.00/ !R124 C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM !R125 CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm !R126 CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated !R127 CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT !R128 CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT !R129 CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT !R130 CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB !R131 CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB !R132 C2H4+H(+M) = C2H5(+M) 1.37E+09 1.463 1355. !F=2 MK04, corrected from initial USC Mech II LOW /2.90E+39 -6.642 5769./ ! MK04 TROE/1.569 -9147 299 152.4/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R133 C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN !R134 C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR !R135 C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR !R136 C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR !R137 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 !R138 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated !R139 C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated !R140 C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated !R141 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI !R142 C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM !R143 C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 !GRI LOW / 1.990E+41 -7.080 6685.00 / TROE / 0.8422 125.0 2219.00 6882.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R144 C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI !R145 C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM !R146 C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA !R147 C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM !R148 C2H5+C2H3(+M) = C4H81(+M) 1.50E+13 0.00 0.0 !86TSA/HAM LOW / 1.55E+56 -11.79 8984.5 / TROE / 0.198 2277.9 60000.0 5723.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R149 C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm !R150 C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI !R151 C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI !R152 C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI !R153 C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI !R154 C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT !R155 C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated !R156 C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN !R157 C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE !R158 C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE !R159 aC3H5+H(+M) = C3H6(+M) 2.00E+14 0.00 0.0 !91TSA LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R160 aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB !R161 aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB !R162 aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA !R163 aC3H5+CH3(+M) = C4H81(+M) 1.00E+14 -0.32 -262.3 !91TSA LOW / 3.91E+60 -12.81 6250.0 / TROE / 0.104 1606.0 60000.0 6118.4 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R164 C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !R165 C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 !R166 C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA !R167 C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA !R168 C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA !R169 C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA !R170 C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 !R171 C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H !R172 C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated !R173 iC4H8+H <=> C3H6+CH3 6.16E+22 -2.538 11629. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 7% err !R174 iC4H8+O = CH3+CH3+CH2CO 2.40E+08 1.65 327.0 ! =(C3H6+O) TS5 * 2 due to symmetry !R175 iC4H8+HO2 = CH2O+C3H6+OH 2.18E+12 0.00 14200.00 ! =(C3H6+HO2) * 2 !R176 C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) !R177 C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) !R178 C6H5 + H (+M) = C6H6 (+M) 1.000E+14 0.000 0.00 ! LOW / 6.600E+75 -16.300 7000.00 /! (HW, RRKM) TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ !R179 C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ !R180 C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM !R181 C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon !R182 C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN !R183 C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER !R184 C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER !R185 C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. !R186 C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 !R187 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) !R188 C6H5O = CO + C5H5 3.760E+54 -12.060 72800.00 ! DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) !R189 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ !R190 C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm !R191 C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18) !R192 C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O END