!**************************************************************************** ! ! A 42-species skeletal model for Cat C1 ! Developed by Yang Gao, Tianfeng Lu (tianfeng.lu@uconn.edu) ! University of Connecticut ! ! based on ! ! HyChem model for GEVO ATJ (C1) ! Version 2.1 - High temperature chemistry ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! HyChem model for GEVO ATJ (C1) ! Version 2.1 - High temperature chemistry ! ! K. Wang, R. Xu, T. Parise, J. Shao, A. Movaghar, D.J. Lee, J. Park, ! Y. Gao, T. Lu, F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, ! C.T. Bowman, H. Wang, A physics-based approach to modeling real-fuel ! combustion chemistry - IV. HyChem Modeling of Combustion Kinetics of ! a Bio-derived Jet Fuel and its Blends with a Conventional Jet A, ! Combustion and Flame 198 (2018) 477–489. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! Model description: Seven reaction steps to describe C1 thermal ! decomposition and USC Mech IIa as the foundational fuel chemistry model. ! The cracked products considered are i-C4H8, C3H6, C2H4, H2, CH4, CH3, ! and H. The oxidation kinetics of these cracking products are described ! by USC Mech IIa. ! !**************************************************************************** ELEMENTS O H C N AR HE END SPECIES POSF11498 C2H4 CH4 C3H6 iC4H8 C4H81 H2 C2H6 CO C2H2 pC3H4 aC3H4 CH3 O2 H OH HO2 O H2O H2O2 CH2 CH2* HCO CH2O CH3O CO2 C2H3 C2H5 HCCO CH2CO CH3CO CH2CHO C3H3 aC3H5 CH3CCH2 iC3H7 C2H3CHO iC4H7 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 POSF11498 =>2.4625807iC4H8+0.5710129C3H6+0.2461822C2H4+1.055726H+0.944274CH3 2.83E+26 -2.58 80197.0 !R2 POSF11498+H =>H2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 8.72E+05 2.40 2580.0 !R3 POSF11498+CH3=>CH4+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 4.64E+00 3.46 4600.0 !R4 POSF11498+OH =>H2O+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 4.88E+10 0.51 64.0 !R5 POSF11498+O2 =>HO2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 1.49E+15 0.00 43000.0 !R6 POSF11498+HO2=>H2O2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 9.03E+03 2.77 10500.0 !R7 POSF11498+O =>OH+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 7.85E+04 2.50 1110.0 !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/ C2H6/3.0/ !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/ C2H6/3.0/ !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/ C2H6/3.0/ !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/ C2H6/3.0/ !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/ C2H6/3.0/ !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/ C2H6/3.0/ !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 !R110 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/ !R111 CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !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/ C2H6/3.0/ 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 !R177 C2H2+CH3 = aC3H4+H 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm !R178 C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !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/ C2H6/3/ 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/ C2H6/3.0/ 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/ C2H6/3/ 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 !R218 CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated !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 !R225 CH3+CO (+M) = CH3CO (+M) 4.850E+07 1.650 6150.00 !kinf, RRKM LOW /7.800E+30 -5.395 8600.00 / TROE /0.258 598. 21002. 1773. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R227 CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM !R228 CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB !R229 CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB !R230 CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM !R231 CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R232 CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R248 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/ !R249 C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN !R250 C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR !R251 C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR !R252 C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR !R253 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 !R254 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated !R257 C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated !R259 C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated !R260 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI !R263 C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM !R266 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/ !R267 C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI !R268 C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM !R270 C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA !R271 C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM !R272 C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM !R273 C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM !R274 C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM !R275 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/ !R276 C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm !R277 C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI !R278 C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI !R279 C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI !R280 C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI !R281 C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI !R282 C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated !R283 C3H3+H = aC3H4 2.50E+12 0.0 0.0 !Estimated !R285 C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT !R286 C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated !R287 C3H3+HO2 = aC3H4+O2 3.00E+11 0.0 0.0 !99DAV/LAW !R288 C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW !R289 C3H3+HCO = aC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R290 C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R295 C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN !R296 C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE !R300 aC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !99DAV/LAW !R302 aC3H4+H = CH3CCH2 9.46E+42 -9.43 11190.0 !99DAV/LAW RRKM 1 atm !R303 aC3H4+H = aC3H5 1.52E+59 -13.54 26949.0 !99DAV/LAW RRKM 1 atm !R304 aC3H4+O = C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW !R305 aC3H4+OH = C3H3+H2O 5.30E+06 2.0 2000.0 !97WAN/FRE !R306 aC3H4+CH3 = C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER !R307 aC3H4+CH3 = iC4H7 4.95E+46 -10.415 22655. !2.37E+11 0.00 4968.0 !Kun updated From Tsang 1973 A*1.5 !R309 pC3H4 = aC3H4 5.15E+60 -13.93 91117.0 !99DAV/LAW RRKM 1 atm !R310 pC3H4+H = aC3H4+H 6.27E+17 -0.91 10079.0 !99DAV/LAW RRKM 1 atm !R311 pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm !R313 pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm !R314 pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE !R315 pC3H4+C3H3 = aC3H4+C3H3 6.14E+06 1.74 10450. !Estimated !R316 pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# !R317 pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# !R318 pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW !R320 pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER !R321 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/ !R322 aC3H5+H = aC3H4+H2 1.80E+13 0.00 0.0 !91TSA !R323 aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA !R324 aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm !R325 aC3H5+OH = aC3H4+H2O 6.00E+12 0.00 0.0 !91TSA !R326 aC3H5+O2 = aC3H4+HO2 4.99E+15 -1.40 22428.0 !93BOZ/DEA RRKM 1 atm !R327 aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm !R328 aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm !R329 aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB !R330 aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB !R331 aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA !R332 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/ !R333 aC3H5+CH3 = aC3H4+CH4 3.00E+12 -0.32 -131.0 !91TSA ! !R334 aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm !R337 CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW !R338 CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated !R339 CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated !R340 CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW !R341 CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated !R342 CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated !R343 CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW !R344 CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P !R353 C3H6+H(+M) = iC3H7(+M) 1.33E+13 0.00 1559.8 !91TSA 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/ !R354 C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !R355 C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 !R356 C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA !R358 C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA !R359 C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA !R360 C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA !R361 C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA !R362 C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA !R364 C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA !R365 C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA !R367 C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA !R368 C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 !R369 C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA !R373 C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H !R374 C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O !R375 C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O !R376 C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH !R386 iC3H7+H = CH3+C2H5 1.40E+28 -3.94 15916.0 !88TSA RRKM 1 atm !R387 iC3H7+H = C3H6+H2 3.20E+12 0.00 0.0 !88TSA !R389 iC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA !R390 iC3H7+O2 = C3H6+HO2 1.30E+11 0.00 0.0 !88TSA !R392 iC3H7+CH3 = CH4 + C3H6 2.20E+14 -0.68 0.0 !88TSA !R499 iC4H7+H(+M) = iC4H8(+M) 1.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 / 2 LOW / 6.70E+59 -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/ !R500 iC4H7+H = CH3CCH2+CH3 1.30E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm /2 !R501 iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated !R503 iC4H7+HO2 = CH3CCH2+CH2O+OH 1.00E+13 0.00 0.0 ! Estimated !R504 iC4H7+O2 = CH2O+CH2CO+CH3 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R505 iC4H7+O2 = C2H4+CH2CO+OH 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R506 C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H !R507 C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated !R516 iC4H8+H = iC4H7+H2 4.36E+06 2.3 4430 !HHC, JPC 2009 !R517 iC4H8+H <=> C3H6+CH3 6.16E+22 -2.538 11629. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 7% err !R519 iC4H8+O = CH3+CH3+CH2CO 2.40E+08 1.65 327.0 ! =(C3H6+O) TS5 * 2 due to symmetry !R520 iC4H8+O = iC3H7+HCO 7.00E+07 1.65 -972.0 ! =(C3H6+O) TS5 k(c) * 2 due to symmetry !R521 iC4H8+O = iC4H7+OH 1.93E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 * corrected w symmetry etc !R522 iC4H8+OH = iC4H7+H2O 1.00E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 * corrected !R523 iC4H8+HO2 = iC4H7+H2O2 1.33E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 * corrected !R524 iC4H8+HO2 = CH2O+C3H6+OH 2.18E+12 0.00 14200.00 ! =(C3H6+HO2) * 2 !R525 iC4H8+O2 = iC4H7+HO2 1.80E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 * corrected !R526 iC4H8+CH3 = iC4H7+CH4 8.91E+01 3.218 7035.0 ! Kun 2014 CBS-QB3 !R583 C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER !R585 C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER !R586 C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. !R587 C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. !R595 C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 !R597 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) !R642 aC3H5+iC4H7=aC3H4+iC4H8 8.40E+10 0.00 -260. ! h transfer est. !R643 aC3H5+iC4H8=C3H6+iC4H7 56.58 3.51 15380.0 !Kun CBS-QB3 March 2014 !R644 aC3H5+aC3H5=aC3H4+C3H6 8.40E+10 0.00 -260. ! h transfer est. !R645 C3H6+C3H6=aC3H5+iC3H7 4.88E+13 0.00 52260.0 !1991 Tsang 07/09/2012 !R655 iC4H7+H=aC3H4+CH4 6.31E+13 0.0 0.0 ! !R656 iC4H7+aC3H5=iC4H8+pC3H4 1.00E+12 0.0 0.0 ! END