!**************************************************************************** ! A 40-species skeletal model for JP-10 ! Genrated by: ! Ji-Woong Park ! Tianfeng Lu, tlu@engr.uconn.edu ! University of Connecticut ! 24-Aug-2017 ! ! Based on: ! ! HyChem model for JP10 ! Version 1.0 - High temperature chemistry ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! HyChem model for JP10 ! Version 1.0 - High temperature chemistry ! ! Y. Tao, R. Xu, K. Wang, J. Shao, S. Johnson, T. Parise, A. Movaghar, ! D.J. Lee, X. Han, J. Park, 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 - III. Reaction ! kinetic model of JP10” Combustion and Flame 198 (2018) 466–476. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! Model description: Seven reaction steps to describe JP10 thermal ! decomposition and USC Mech IIa as the foundational fuel chemistry model. ! The cracked products considered are C2H4, H2, C3H6, C5H6, benzene, ! toluene, CH3, C3H5 and H. The oxidation kinetics of these cracking ! products are described by USC Mech IIa. ! !**************************************************************************** ! ELEMENTS O H C N AR HE END SPECIES C10H16 H2 CH3 CH4 C2H4 C2H2 C3H6 C6H6 C6H5CH3 C5H6 O2 CO pC3H4 O OH HO2 H2O H2O2 H CH2 CH2* HCO CH2O CH3O CO2 C2H3 HCCO CH2CO CH2CHO C3H3 aC3H5 C2H3CHO c-C4H5 C4H81 C5H4O C5H5O(2,4) 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 C10H16=> 1.79H+0.01CH3+0.20aC3H5+0.866256C2H4+0.069300C3H6+0.952882C5H6+0.407143H2+0.351373C6H6+0.082420C6H5CH3 3.20E+15 0.000 72500 !R2 C10H16+H=> H2+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 1.83E+04 2.765 2551 !R3 C10H16+CH3=> CH4+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 1.84E-05 4.891 3621 !R4 C10H16+OH=> H2O+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 1.42E+04 2.878 -1052 !R5 C10H16+O2=> HO2+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 4.37E+12 0.949 43495 !R6 C10H16+O=> OH+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 1.03E+06 2.731 1158 !R7 C10H16+HO2=>H2O2+0.43H+0.26CH3+0.31aC3H5+0.781607C2H4+0.062529C3H6+0.859765C5H6+0.367353H2+0.361213C6H6+0.084728C6H5CH3 4.33E-06 4.983 8992 !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+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 !R16 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/ !R17 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/ !R18 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/ !R19 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/ !R20 H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 !R21 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/ !R22 HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 !R23 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 !R24 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 !R25 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE !R26 HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE !R27 OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 Duplicate !R28 OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 Duplicate !R29 OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 Duplicate !R30 OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 Duplicate !R31 OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07 Duplicate !R32 H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 !R33 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM !R34 H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM !R35 H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE !R36 H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K !R37 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/ !R38 CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE !R39 CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE !R40 CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 !R41 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG !R42 HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 !R43 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 !R44 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 !R45 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM !R46 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/ !R47 HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 !R48 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB !R49 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/ !R60 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/ !R61 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/ !R62 CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI !R63 CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI !R65 CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI !R66 CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## !R67 CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## !R68 CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI !R70 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/ !R72 CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI !R73 CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI !R75 CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI !R76 CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI !R77 CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI !R78 CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI !R79 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI !R80 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI !R82 CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI !R83 CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI !R84 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI !R85 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI !R87 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/ !R88 CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI !R89 CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI !R90 CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI !R91 CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI !R92 CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI !R94 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/ !R95 CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI !R97 CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI !R98 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI !R99 CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI !R100 CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI !R101 CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI !R102 CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI !R103 CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI !R106 CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI !R107 CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI !R108 CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI !R109 CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI !R112 CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated !R116 CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI !R117 CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI !R118 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI !R119 CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI !R120 CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI !R121 CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI !R129 CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI !R130 CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI !R131 CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI !R133 CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI !R134 CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI !R153 HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI !R154 HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI !R155 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI !R157 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI !R158 HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI !R161 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/ C2H2/3.00/ C2H4/3.00/ !R163 C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) !R164 C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) !R165 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI !R168 C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI !R169 C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated !R170 C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA !R171 C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE !R175 C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL !R176 C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !R180 C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !R186 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/ C2H2/3.00/ C2H4/3.00/ !R187 CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI !R188 CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM !R189 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI !R190 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI !R191 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI !R193 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/ C2H2/3.00/ C2H4/3.00/ !R194 C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM !R196 C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM !R197 C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM !R198 C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM !R199 C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA !R200 C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA !R201 C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA !R202 C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated !R203 C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM !R204 C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM !R205 C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM !R206 C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM !R207 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/ C2H2/3.00/ C2H4/3.00/ !R208 C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM !R215 C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB !R216 CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm !R219 CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated !R220 CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT !R221 CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT !R222 CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT !R223 CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB !R224 CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB !R244 C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN !R245 C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR !R246 C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR !R247 C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR !R248 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 !R252 C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated !R254 C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated !R255 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI !R258 C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM !R276 C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated !R279 C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT !R280 C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated !R282 C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW !R284 C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R289 C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN !R290 C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE !R291 C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE !R306 pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm !R307 pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE !R309 pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# !R310 pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# !R311 pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW !R313 pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER !R314 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/ !R316 aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA !R317 aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm !R321 aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm !R322 aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB !R323 aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB !R324 aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA !R325 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/ !R347 C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !R348 C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 !R351 C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA !R352 C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA !R354 C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA !R357 C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA !R360 C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA !R361 C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 !R365 C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H !R366 C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O !R367 C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O !R368 C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH !R487 C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated !R498 C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) !R503 C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) !R534 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/ !R535 C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ !R537 C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM !R538 C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon !R539 C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN !R542 C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER !R544 C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER !R545 C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. !R546 C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. !R547 C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 !R548 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) !R550 C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1) !R554 C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 !R555 C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 !R556 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) !R565 C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ !R567 C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN !R568 C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. !R572 C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. !R573 C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. !R574 C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est. !R575 C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. !R576 C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. !R577 C5H5 + H (+M)= C5H6 (+M) 1.000E+14 0.000 0.00 ! 92-EMD-BRE, est., 94-FRA-HER LOW / 4.400E+80 -18.280 12994.0 / !96-DAV-WAN, 97-WAN-FRE TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ !R578 C5H5 + O2 = C5H5O(2,4) + O 7.780E+15 -0.730 48740.00 ! 10/18 !R579 C5H5 + O = C5H5O(2,4) 1.120E-12 5.870 -17310.00 ! 10/18 !R580 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ !R583 C5H5 + OH = C5H5O(2,4) + H 1.360E+51 -10.460 57100.00 ! 10/18 !R584 C5H5 + HO2 = C5H5O(2,4) + OH 6.270E+29 -4.690 11650.00 ! 10/18 !R588 C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm !R594 C5H5O(2,4) = C5H4O + H 2.000E+13 0.000 30000.00 ! (est. HW) !R595 C5H5O(2,4) + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! (est. HW) !R600 C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18) !R601 C5H4O + H = CO + c-C4H5 4.300E+09 1.450 3900.00 ! Est. HW = C6H6 + H kinf, possiblly too large !R602 C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O !R604 c-C4H5 + H = C2H4 + C2H2 1.000E+13 0.000 0.00 ! Est. HW !R605 c-C4H5 + O = CH2CHO + C2H2 1.000E+14 0.000 0.00 ! Est. HW !R606 c-C4H5 + O2 = CH2CHO + CH2CO 4.800E+11 0.000 19000.00 ! Est. HW, C3H5+O2 !R608 c-C4H5 = C2H3 + C2H2 2.000E+12 0.000 58000.00 ! Est. HW !R616 aC3H5+C3H6=>C5H6+H2+CH3 2E+13 0.0 11000.0 !est. END