!===============================================================================! ! ! ! A Mechanism of Aromatics Formation and Growth ! ! in Laminar Premixed Acetylene and Ethylene Flames ! ! ! ! In final form: January 1996 ! ! Release date: November 1996 ! ! ! ! ! ! Hai Wang Michael Frenklach ! ! Department of Mechanical Engineering Department of Mechanical Engineering ! ! University of Delaware University of California, Berkeley ! ! D102C Spencer Laboratory Berkeley, CA 94720-1740 ! ! Newark, DE 19716-3140 Phone: (510) 643-1676 ! ! Email: hwang@me.udel.EDU Email: myf@euler.berkeley.EDU ! ! ! !===============================================================================! ! ! ! ! ! Source of C1 and C2 chemistry ! ! ! ! GRI-Mech 1.2 ! ! ! ! Frenklach, M., Wang, H., Goldenberg, M., Smith, G. P., Golden, D. M., ! ! Bowman, C. T., Hanson, R. K., Gardiner, W. C., and Lissianski, V., ! ! "GRI-MechÑAn Optimized Detailed Chemical Reaction Mechanism for Methane ! ! Combustion," GRI Technical Report No. GRI-95/0058, November 1, 1995. ! ! ! ! with the following changes to better describe acetylene and ethylene flames ! ! ! ! (1) C2H + H2 = C2H2 + H ---> k updated based on new measurments ! ! ! ! (2) CH2 + O2 = HCO + OH ---> CH2 + O2 = CO2 + H + H with the same ! ! rate coefficient to boost CO2 and H ! ! concentrations in low-pressure acetylene ! ! flames. ! ! ! ! (3) C2H3 + O2 = HCO + CH2O ---> Rate coefficient of Bozelli-Dean used. ! ! Added additional reaction channels ! ! involving the C2H3O radical. ! ! ! ! ! ! Larger Species Chemistry ! ! ! ! See related publication 1 for details ! ! ! !===============================================================================! ! ! ! ******NOTE****** ! ! ! ! The pressure-dependent rate coefficients of many reactions are currently ! ! available only at three pressures: 20, 90 and 760 Torr. For some reactions ! ! rate coefficient expressions are also available at 10 and 7600 Torr. ! ! These rate coefficients are explicitly expressed in the modified ! ! Arrhenius form at the pressure indicated on the same line after the ! ! activation energy. You must scan through the file, uncomment the rate ! ! coefficient expressions for the desirable pressure , and comment those ! ! at other pressures by adding a "!" sign in front of the reaction entry. ! ! For example, if you are interested in modeling atmospheric-pressure ! ! flames, the entries for the reaction C2H3 + C2H2 = C4H4 + H should look ! ! like ! ! ! ! !C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr ! ! !C2H2 + C2H3 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr ! ! !C2H2 + C2H3 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr ! ! C2H2 + C2H3 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr ! ! !C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr ! ! ! !===============================================================================! ! ELEMENTS O H C N AR END ! SPECIES H OH HO2 H2 H2O H2O2 O O2 C CH CH2 CH2* CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 C2O HCCO CH2CO HCCOH C2H3O AR N2 C3H2 C3H3 PC3H4 AC3H4 C4H C4H2 H2C4O n-C4H3 i-C4H3 C4H4 n-C4H5 i-C4H5 C4H6 C4H612 C5H2 C5H3 C6H C6H2 C6H3 l-C6H4 c-C6H4 n-C6H5 i-C6H5 l-C6H6 n-C6H7 i-C6H7 c-C6H7 C6H8 A1 A1- C6H5O C6H5OH C5H6 C5H5 C5H5O C5H4OH C5H4O n-A1C2H2 i-A1C2H2 A1C2H3 A1C2H3* A1C2H A1C2H* A1C2H- A1C2H)2 A2 A2-1 A2-2 naphthyne A2C2HA A2C2HB A2C2HA* A2C2HB* A2C2H2 A2C2H)2 A3 A3-1 A3-4 A3C2H A3C2H2 A4 A4- P2 P2- P2-H END ! REACTIONS ! ! Reactions of H2/O2 ! H+O2 = O+OH 8.300E+13 0.000 14413.0 O+H2 = H+OH 5.000E+04 2.670 6290.0 OH+H2 = H+H2O 2.160E+08 1.510 3430.0 OH+OH = O+H2O 3.570E+04 2.400 -2110.0 H+H+M = H2+M 1.000E+18 -1.000 0.0 H2/0.0/ H2O/0.0/ CH4/2.0/ CO2/0.0/ C2H6/3.00/ AR/0.63/ H+H+H2 = H2+H2 9.000E+16 -0.600 0.0 H+H+H2O = H2+H2O 6.000E+19 -1.250 0.0 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.0 H+OH+M = H2O+M 2.200E+22 -2.000 0.0 H2/0.73/ H2O/3.65/ CH4/2.0/ C2H6/3.0/ AR/0.38/ O+H+M = OH+M 5.000E+17 -1.000 0.0 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ O+O+M = O2+M 1.200E+17 -1.000 0.0 H2/ 2.4/ H2O/15.4/ CH4/ 2.0/ CO/ 1.75/ CO2/ 3.6/ C2H6/ 3.0/ AR/ 0.83/ H+O2+M = HO2+M 2.800E+18 -0.860 0.0 O2/0.0/ H2O/0.0/ CO/0.75/ CO2/1.5/ C2H6/1.5/ N2/0.0/ AR/0.0/ H+O2+O2 = HO2+O2 3.000E+20 -1.720 0.0 H+O2+H2O = HO2+H2O 9.380E+18 -0.760 0.0 H+O2+N2 = HO2+N2 3.750E+20 -1.720 0.0 H+O2+AR = HO2+AR 7.000E+17 -0.800 0.0 OH+OH(+M) = H2O2(+M) 7.400E+13 -0.370 0.0 LOW / 2.300E+18 -0.900 -1700.00/ TROE/ 0.7346 94.00 1756.00 5182.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ ! ! Reactions of HO2 ! HO2+H = O+H2O 3.970E+12 0.000 671.0 HO2+H = O2+H2 2.800E+13 0.000 1068.0 HO2+H = OH+OH 1.340E+14 0.000 635.0 HO2+O = OH+O2 2.000E+13 0.000 0.0 HO2+OH = O2+H2O 2.900E+13 0.000 -500.0 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.0 DUPLICATE HO2+HO2 = O2+H2O2 4.200E+14 0.000 12000.0 DUPLICATE ! ! Reactions of H2O2 ! H2O2+H = HO2+H2 1.210E+07 2.000 5200.0 H2O2+H = OH+H2O 1.000E+13 0.000 3600.0 H2O2+O = OH+HO2 9.630E+06 2.000 4000.0 H2O2+OH = HO2+H2O 1.750E+12 0.000 320.0 DUPLICATE H2O2+OH = HO2+H2O 5.800E+14 0.000 9560.0 DUPLICATE ! ! Reactions of CO/CO2 ! CO+O+M = CO2+M 6.020E+14 0.000 3000.0 H2/2.0/ O2/6.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/3.5/ C2H6/3.0/ AR/0.5/ CO+OH = CO2+H 4.760E+07 1.228 70.0 CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.0 LOW / 5.070E+27 -3.420 84350.00/ TROE/ 0.9320 197.00 1540.00 10300.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CO+O2 = CO2+O 2.500E+12 0.000 47800.0 CO+HO2 = CO2+OH 1.500E+14 0.000 23600.0 ! ! Reactions of C ! C+OH = CO+H 5.000E+13 0.000 0.0 C+O2 = CO+O 5.800E+13 0.000 576.0 ! ! Reactions of CH ! CH+H = C+H2 1.100E+14 0.000 0.0 CH+O = CO+H 5.700E+13 0.000 0.0 CH+OH = HCO+H 3.000E+13 0.000 0.0 CH+H2 = CH2+H 1.107E+08 1.790 1670.0 CH+H2O = CH2O+H 5.710E+12 0.000 -755.0 CH+O2 = HCO+O 3.300E+13 0.000 0.0 CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.0 LOW / 2.690E+28 -3.740 1936.00/ TROE/ 0.5757 237.00 1652.00 5069.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH+CO2 = HCO+CO 3.400E+12 0.000 690.0 ! ! Reactions of HCO ! HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.0 LOW / 1.350E+24 -2.570 1425.00/ TROE/ 0.7824 271.00 2755.00 6570.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HCO+H = CO+H2 7.340E+13 0.000 0.0 HCO+O = CO+OH 3.000E+13 0.000 0.0 HCO+O = CO2+H 3.000E+13 0.000 0.0 HCO+OH = CO+H2O 5.000E+13 0.000 0.0 HCO+M = CO+H+M 1.870E+17 -1.000 17000.0 H2/2.0/ H2O/12.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ HCO+O2 = CO+HO2 7.600E+12 0.000 400.0 ! ! Reactions of CH2(triplet) ! CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.0 LOW / 3.200E+27 -3.140 1230.00/ TROE/ 0.6800 78.00 1995.00 5590.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2+O = HCO+H 8.000E+13 0.000 0.0 CH2+OH = CH2O+H 2.000E+13 0.000 0.0 CH2+OH = CH+H2O 1.130E+07 2.000 3000.0 CH2+H2 = H+CH3 5.000E+05 2.000 7230.0 CH2+O2 = CO2+H+H 1.320E+13 0.000 1500.0 CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.0 CH2+C = C2H+H 5.000E+13 0.000 0.0 CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.0 LOW / 2.690E+33 -5.110 7095.00/ TROE/ 0.5907 275.00 1226.00 5185.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2+CH = C2H2+H 4.000E+13 0.000 0.0 CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.0 ! ! Reactions of CH2(singlet) ! CH2*+N2 = CH2+N2 1.500E+13 0.000 600.0 CH2*+AR = CH2+AR 9.000E+12 0.000 600.0 CH2*+H = CH+H2 3.000E+13 0.000 0.0 CH2*+O = CO+H2 1.500E+13 0.000 0.0 CH2*+O = HCO+H 1.500E+13 0.000 0.0 CH2*+OH = CH2O+H 3.000E+13 0.000 0.0 CH2*+H2 = CH3+H 7.000E+13 0.000 0.0 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.0 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.0 CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.0 LOW / 2.700E+38 -6.300 3100.00/ TROE/ 0.1507 134.00 2383.00 7265.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.0 CH2*+CO = CH2+CO 9.000E+12 0.000 0.0 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.0 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.0 ! ! Reactions of CH2O ! CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.0 LOW / 1.270E+32 -4.820 6530.00/ TROE/ 0.7187 103.00 1291.00 4160.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.0 LOW / 2.200E+30 -4.800 5560.00/ TROE/ 0.7580 94.00 1555.00 4200.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O+H = HCO+H2 2.300E+10 1.050 3275.0 CH2O+O = HCO+OH 3.900E+13 0.000 3540.0 CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.0 CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.0 CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.0 CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.0 ! ! Reactions of CH3 ! CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.0 LOW / 2.477E+33 -4.760 2440.00/ TROE/ 0.7830 74.00 2941.00 6964.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3+O = CH2O+H 8.430E+13 0.000 0.0 CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.0 LOW / 2.700E+38 -6.300 3100.00/ TROE/ 0.2105 83.50 5398.00 8370.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3+OH = CH2+H2O 5.600E+07 1.600 5420.0 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.0 CH3+O2 = O+CH3O 2.675E+13 0.000 28800.0 CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.0 CH3+HO2 = CH4+O2 1.000E+12 0.000 0.0 CH3+HO2 = CH3O+OH 2.000E+13 0.000 0.0 CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.0 CH3+C = C2H2+H 5.000E+13 0.000 0.0 CH3+CH = C2H3+H 3.000E+13 0.000 0.0 CH3+HCO = CH4+CO 2.648E+13 0.000 0.0 CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.0 CH3+CH2 = C2H4+H 4.000E+13 0.000 0.0 CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.0 CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.0 LOW / 1.770E+50 -9.670 6220.00/ TROE/ 0.5325 151.00 1038.00 4970.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.0 ! ! Reactions of CH3O/CH2OH ! CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.0 LOW / 8.600E+28 -4.000 3025.00/ TROE/ 0.8902 144.00 2838.00 45569.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3O+H = CH2OH+H 3.400E+06 1.600 0.0 CH3O+H = CH2O+H2 2.000E+13 0.000 0.0 CH3O+H = CH3+OH 3.200E+13 0.000 0.0 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.0 CH3O+O = CH2O+OH 1.000E+13 0.000 0.0 CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.0 CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.0 ! CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.0 LOW / 3.000E+31 -4.800 3300.00/ TROE/ 0.7679 338.00 1812.00 5081.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2OH+H = CH2O+H2 2.000E+13 0.000 0.0 CH2OH+H = CH3+OH 1.200E+13 0.000 0.0 CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.0 CH2OH+O = CH2O+OH 1.000E+13 0.000 0.0 CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.0 CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.0 ! ! Reactions of CH4 ! CH4+H = CH3+H2 6.600E+08 1.620 10840.0 CH4+O = CH3+OH 1.020E+09 1.500 8600.0 CH4+OH = CH3+H2O 1.000E+08 1.600 3120.0 CH4+CH = C2H4+H 6.000E+13 0.000 0.0 CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.0 CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.0 ! ! Reactions of CH3OH ! CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.0 CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.0 CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.0 CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.0 CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.0 CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.0 CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.0 CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.0 ! ! Reactions of C2H ! C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.0 LOW / 3.750E+33 -4.800 1900.00/ TROE/ 0.6464 132.00 1315.00 5566.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H+O = CH+CO 5.000E+13 0.000 0.0 C2H+OH = H+HCCO 2.000E+13 0.000 0.0 C2H+O2 = HCO+CO 5.000E+13 0.000 1500.0 C2H+H2 = H+C2H2 4.900E+05 2.500 560.0 ! ! Reactions of HCCO ! HCCO+H = CH2*+CO 1.000E+14 0.000 0.0 HCCO+O = H+CO+CO 1.000E+14 0.000 0.0 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.0 HCCO+CH = C2H2+CO 5.000E+13 0.000 0.0 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.0 HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.0 ! ! Reactions of C2H2 ! C2H2+H(+M) = C2H3(+M) 5.600E+12 0.000 2400.0 LOW / 3.800E+40 -7.270 7220.00/ TROE/ 0.7507 98.50 1302.00 4167.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2+O = HCCO+H 1.020E+07 2.000 1900.0 C2H2+O = C2H+OH 4.600E+19 -1.410 28950.0 C2H2+O = CH2+CO 1.020E+07 2.000 1900.0 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.0 C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.0 C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.0 C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.0 ! ! Reactions of CH2CO/HCCOH ! CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.0 CH2CO+H = CH3+CO 1.130E+13 0.000 3428.0 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.0 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.0 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.0 ! HCCOH+H = CH2CO+H 1.000E+13 0.000 0.0 ! ! Reactions of C2H3 ! C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.0 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/ AR/0.7/ C2H3+H = C2H2+H2 3.000E+13 0.000 0.0 C2H3+O = CH2CO+H 3.000E+13 0.000 0.0 C2H3+OH = C2H2+H2O 5.000E+12 0.000 0.0 ! C2H3+O2 = C2H2+HO2 1.66E+14 -0.830 2540.0 !C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 20 Torr !C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 90 Torr C2H3+O2 = C2H3O+O 1.24E+13 -0.120 1696.0 ! 760 Torr !C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 20 Torr !C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 90 Torr C2H3+O2 = HCO+CH2O 8.60E+21 -2.970 3320.0 ! 760 Torr ! ! Reactions of C2H4 ! C2H4(+M) = H2+C2H2(+M) 8.000E+12 0.440 88770.0 LOW / 7.000E+50 -9.310 99860.00/ TROE/ 0.7345 180.00 1035.00 5417.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4+H(+M) = C2H5(+M) 1.080E+12 0.454 1820.0 LOW / 1.200E+42 -7.620 6970.00/ TROE/ 0.9753 210.00 984.00 4374.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4+H = C2H3+H2 1.325E+06 2.530 12240.0 C2H4+O = CH3+HCO 1.920E+07 1.830 220.0 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.0 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.0 ! ! Reactions of C2H5 ! C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.0 LOW / 1.990E+41 -7.080 6685.00/ TROE/ 0.8422 125.00 2219.00 6882.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H5+H = C2H4+H2 2.000E+12 0.000 0.0 C2H5+O = CH3+CH2O 1.320E+14 0.000 0.0 C2H5+O2 = C2H4+HO2 8.400E+11 0.000 3875.0 ! ! Reactions of C2H6 ! C2H6+H = C2H5+H2 1.150E+08 1.900 7530.0 C2H6+O = C2H5+OH 8.980E+07 1.920 5690.0 C2H6+OH = C2H5+H2O 3.540E+06 2.120 870.0 C2H6+CH2* = C2H5+CH3 4.000E+13 0.000 -550.0 C2H6+CH3 = C2H5+CH4 6.140E+06 1.740 10450.0 ! ! C2O chemistry taken from Miller-Melius ! HCCO + OH = C2O + H2O 3.00E+13 0.0 0.0 C2O + H = CH + CO 5.00E+13 0.0 0.0 C2O + O = CO + CO 5.00E+13 0.0 0.0 C2O + OH = CO + CO + H 2.00E+13 0.0 0.0 C2O + O2 = CO + CO + O 2.00E+13 0.0 0.0 ! ! C2H3O chemistry ! CH2CO + H = C2H3O 5.40E+11 0.454 1820.0 ! half of kinf(C2H4+H) C2H3O + H = CH2CO + H2 1.00E+13 0.0 0.0 ! Estimated C2H3O + O = CH2O + HCO 9.60E+06 1.83 220.0 ! half of k(C2H4+O) C2H3O + O = CH2CO + OH 1.00E+13 0.0 0.0 ! Estimated C2H3O + OH = CH2CO + H2O 5.00E+12 0.0 0.0 ! Estimated ! CH3 + HCCO = C2H4 + CO 5.00E+13 0.0 0.0 ! Estimated CH3 + C2H = C3H3 + H 2.41E+13 0.0 0.0 ! Tsang-Hampson CH4 + C2H = C2H2 + CH3 1.81E+12 0.0 500.0 ! Tsang-Hampson ! C2H2 + CH = C3H2 + H 3.00E+13 0.0 0.0 ! Warnatz 83 C2H2 + CH2 = C3H3 + H 1.20E+13 0.0 6620.0 ! Bohland 86 C2H2 + CH2* = C3H3 + H 2.00E+13 0.0 0.0 ! Estimated ! !C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 20 Torr Westmoreland !C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 90 Torr Westmoreland C2H2 + CH3 = AC3H4 + H 5.72E+20 -2.36 31500.0 ! 760 Torr Westmoreland ! !C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 20 Torr Westmoreland !C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 90 Torr Westmoreland C2H2 + CH3 = PC3H4 + H 2.72E+18 -1.97 20200.0 ! 760 Torr Westmoreland ! C2H2 + C2H = C4H2 + H 9.60E+13 0.0 0.0 ! New data ! !C2H2 + C2H = n-C4H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM !C2H2 + C2H = n-C4H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM C2H2 + C2H = n-C4H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM ! !C2H2 + C2H = i-C4H3 4.10E+33 -7.31 4600.0 ! 20 Torr RRKM !C2H2 + C2H = i-C4H3 1.60E+34 -7.28 4830.0 ! 90 Torr RRKM C2H2 + C2H = i-C4H3 2.60E+44 -9.47 14650.0 ! 760 Torr RRKM ! !C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM !C2H2 + C2H3 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM !C2H2 + C2H3 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM C2H2 + C2H3 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr RRKM !C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM ! !C2H3 + C2H2 = n-C4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM !C2H2 + C2H3 = n-C4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM !C2H2 + C2H3 = n-C4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM C2H2 + C2H3 = n-C4H5 9.30E+38 -8.76 12000. ! 760 Torr RRKM !C2H3 + C2H2 = n-C4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM ! !C2H3 + C2H2 = i-C4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM !C2H2 + C2H3 = i-C4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM !C2H2 + C2H3 = i-C4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM C2H2 + C2H3 = i-C4H5 1.60E+46 -10.98 18600. ! 760 Torr RRKM !C2H3 + C2H2 = i-C4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM ! C2H4 + C2H = C4H4 + H 1.20E+13 0.0 0.0 ! Tsang ! !C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM !C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM C2H4 + C2H3 = C4H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr RRKM ! C2H2 + HCCO = C3H3 + CO 1.00E+11 0.0 3000.0 ! Miller-Bowman ! C2H4 + O2 = C2H3 + HO2 4.22E+13 0.0 60800.0 ! Tsang-Hampson Ea+3.2kcal/mol ! C2H3 + H2O2 = C2H4 + HO2 1.21E+10 0.0 -596.0 ! Tsang-Hampson C2H3 + HCO = C2H4 + CO 2.50E+13 0.0 0.0 ! Estimated C2H3 + CH3 = C2H2 + CH4 3.92E+11 0.0 0.0 ! Tsang-Hampson ! !C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr !C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 760 Torr ! !C2H3 + C2H3 = i-C4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr !C2H3 + C2H3 = i-C4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr C2H3 + C2H3 = i-C4H5 + H 1.20E+22 -2.44 13654. ! RRKM 760 Torr ! !C2H3 + C2H3 = n-C4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr !C2H3 + C2H3 = n-C4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr C2H3 + C2H3 = n-C4H5 + H 2.40E+20 -2.04 15361. ! RRKM 760 Torr ! ! Reactions of C3Hx species ! C3H2 + O = C2H2 + CO 6.80E+13 0.0 0.0 ! Warnatz 82 C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0.0 ! Warnatz 82 C3H2 + O2 = HCCO + CO + H 5.00E+13 0.0 0.0 ! Miller-Melius C3H2 + CH = C4H2 + H 5.00E+13 0.0 0.0 ! Estimated C3H2 + CH2 = n-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0.0 ! Estimated C3H2 + HCCO = n-C4H3 + CO 1.00E+13 0.0 0.0 ! Estimated ! C3H3 + H (+M) = AC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated LOW/ 1.4E+31 -5.00 -6000.0/ TROE / 0.5 2000. 10.0 10000.0/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C3H3 + H (+M) = PC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated LOW/ 1.4E+31 -5.00 -6000.0/ TROE / 0.5 2000. 10.0 10000.0/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C3H3 + O = CH2O + C2H 2.00E+13 0.0 0.0 ! Miller-Bowman C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0.0 ! Miller-Bowman C3H3 + OH = C2H3 + HCO 4.00E+13 0.0 0.0 ! Estimated C3H3 + O2 = CH2CO + HCO 3.00E+10 0.0 2878.0 ! Gutman C3H3 + HO2 = AC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated C3H3 + HO2 = PC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated C3H3 + HCO = AC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated C3H3 + HCO = PC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated C3H3 + CH = i-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated C3H3 + CH2 = C4H4 + H 2.00E+13 0.0 0.0 ! Estimated i-C4H5 + H = C3H3 + CH3 2.00E+13 0.0 2000.0 ! Estimated C3H3 + CH3 (+M) = C4H612 (+M) 1.50E+13 0.0 0.0 ! kinf assumed, falloff:C2H3+CH3 600 cm-1 LOW /2.60E+58 -11.94 9770.0/ TROE /0.175 1340.6 60000.0 9769.8/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ !C3H3 + C3H3 =>A1 1.00E+11 0.0 0.0 ! 20 Torr, Estimated !C3H3 + C3H3 =>A1 1.00E+12 0.0 0.0 ! 90 Torr, Estimated C3H3 + C3H3 =>A1 2.00E+12 0.0 0.0 ! 760 Torr, Estimated ! AC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 ! AC3H4 + O = CH2CO + CH2 2.00E+07 1.8 1000.0 ! Estimated AC3H4 + OH = C3H3 + H2O 5.30E+06 2.0 2000.0 ! Refit to Liu et al. AC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated ! PC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 ! = C2H6 + H PC3H4 + OH = C3H3 + H2O 3.54E+06 2.12 870.0 ! = C2H6 + OH PC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated ! ! Reactions of C4H and C4H2 ! C4H + H (+M) = C4H2 (+M) 1.000E+17 -1.000 0.00 LOW / 3.750E+33 -4.800 1900.00/ TROE/ 0.6464 132.00 1315.00 5566.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C4H + C2H2 = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H C4H + O = C2H + C2O 5.00E+13 0.0 0.0 ! = C2H + O C4H + O2 = HCCO + C2O 5.00E+13 0.0 1500.0 ! = C2H + O2 C4H + H2 = H + C4H2 4.90E+05 2.5 560.0 ! = C2H + H2 ! !C4H2 + H = n-C4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM !C4H2 + H = n-C4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM C4H2 + H = n-C4H3 1.10E+42 -8.72 15300.0 ! 760 Torr RRKM ! !C4H2 + H = i-C4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM !C4H2 + H = i-C4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM C4H2 + H = i-C4H3 1.10E+30 -4.92 10800.0 ! 760 Torr RRKM ! C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720.0 ! Wellman C4H2 + OH = H2C4O + H 6.60E+12 0.0 -410.0 ! Perry C4H2 + OH = C4H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH C4H2 + CH = C5H2 + H 5.00E+13 0.0 0.0 ! Estimated C4H2 + CH2 = C5H3 + H 1.30E+13 0.0 6620.0 ! = C2H2 + CH2 C4H2 + CH2* = C5H3 + H 2.00E+13 0.0 0.0 ! Miller-Melius ! C4H2 + C2H = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H !C4H2 + C2H = C6H2 + H 3.00E+13 0.0 0.0 ! = C2H2 + C2H ! !C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM !C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM ! H2C4O + H = C2H2 + HCCO 5.00E+13 0.0 3000.0 ! Miller-Melius H2C4O + OH = CH2CO + HCCO 1.00E+07 2.0 2000.0 ! Miller-Melius H2C4O + O = CH2CO + C2O 2.00E+07 1.9 200.0 ! Estimated ! ! Reactions of C4H3 and C4H4 ! !n-C4H3 = i-C4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM !n-C4H3 = i-C4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM n-C4H3 = i-C4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM ! !n-C4H3 + H = i-C4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM !n-C4H3 + H = i-C4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM n-C4H3 + H = i-C4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM ! !n-C4H3 + H = C2H2 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM !n-C4H3 + H = C2H2 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM n-C4H3 + H = C2H2 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM ! !i-C4H3 + H = C2H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM !i-C4H3 + H = C2H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM i-C4H3 + H = C2H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM ! !n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM !n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM n-C4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM ! !i-C4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM !i-C4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM i-C4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM ! n-C4H3 + H = C4H2 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H i-C4H3 + H = C4H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H n-C4H3 + OH = C4H2 + H2O 2.50E+12 0.00 0.0 i-C4H3 + OH = C4H2 + H2O 5.00E+12 0.00 0.0 i-C4H3 + O2 = HCCO + CH2CO 7.86E+16 -1.80 0.0 ! Gutman ! !n-C4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM !n-C4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM !n-C4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM n-C4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 760 Torr RRKM !n-C4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM ! !n-C4H3 + C2H2 = n-C6H5 1.50E+33 -7.29 13300. ! 10 Torr RRKM !n-C4H3 + C2H2 = n-C6H5 6.00E+33 -7.37 13700. ! 20 Torr RRKM !n-C4H3 + C2H2 = n-C6H5 4.10E+33 -7.12 13700. ! 90 Torr RRKM n-C4H3 + C2H2 = n-C6H5 2.70E+36 -7.62 16200. ! 760 Torr RRKM !n-C4H3 + C2H2 = n-C6H5 3.80E+21 -3.17 6400. ! 7600 Torr RRKM ! !n-C4H3 + C2H2 = A1- 1.40E+67 -17.42 23000. ! 10 Torr RRKM !n-C4H3 + C2H2 = A1- 2.30E+68 -17.65 24400. ! 20 Torr RRKM !n-C4H3 + C2H2 = A1- 9.80E+68 -17.58 26500. ! 90 Torr RRKM n-C4H3 + C2H2 = A1- 9.60E+70 -17.77 31300. ! 760 Torr RRKM !n-C4H3 + C2H2 = A1- 1.90E+63 -15.25 30600. ! 7600 Torr RRKM ! !n-C4H3 + C2H2 = c-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM !n-C4H3 + C2H2 = c-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM !n-C4H3 + C2H2 = c-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM n-C4H3 + C2H2 = c-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM !n-C4H3 + C2H2 = c-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM ! !C4H4 + H = n-C4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM !C4H4 + H = n-C4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM !C4H4 + H = n-C4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM C4H4 + H = n-C4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM !C4H4 + H = n-C4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM ! !C4H4 + H = i-C4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM !C4H4 + H = i-C4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM !C4H4 + H = i-C4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM C4H4 + H = i-C4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM !C4H4 + H = i-C4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM ! C4H4 + H = n-C4H3 + H2 6.65E+05 2.53 12240.0 ! =(C2H4+H)/2 C4H4 + H = i-C4H3 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol, /4 ! C4H4 + OH = n-C4H3 + H2O 3.10E+06 2.0 3430.0 ! = C4H6 + OH C4H4 + OH = i-C4H3 + H2O 1.55E+06 2.0 430.0 ! -3kcal/mol, /2 ! C4H4 + O = PC3H4 + CO 3.00E+13 0.0 1808.0 ! Homann&Wellman ! !C4H4 + C2H3 = l-C6H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr !C4H4 + C2H3 = l-C6H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr C4H4 + C2H3 = l-C6H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr ! ! Reactions of C4H5 and 1,3-C4H6 ! !n-C4H5 = i-C4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM !n-C4H5 = i-C4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM !n-C4H5 = i-C4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM n-C4H5 = i-C4H5 1.50E+67 -16.89 59100. ! 760 Torr RRKM !n-C4H5 = i-C4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM ! !n-C4H5 + H = i-C4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr !n-C4H5 + H = i-C4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr n-C4H5 + H = i-C4H5 + H 3.10E+26 -3.35 17423. ! RRKM 760 Torr ! !C4H6 = i-C4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr !C4H6 = i-C4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr C4H6 = i-C4H5 + H 5.70E+36 -6.27 112353. ! RRKM 760 Torr ! !C4H6 = n-C4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr !C4H6 = n-C4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr C4H6 = n-C4H5 + H 5.30E+44 -8.62 123608. ! RRKM 760 Torr ! n-C4H5 + H = C4H4 + H2 1.50E+13 0.00 0. i-C4H5 + H = C4H4 + H2 3.00E+13 0.00 0. n-C4H5 + OH = C4H4 + H2O 2.50E+12 0.00 0. i-C4H5 + OH = C4H4 + H2O 5.00E+12 0.00 0. n-C4H5 + O2 => C2H4 + CO + HCO 4.16E+10 0.00 2500. ! Gutman i-C4H5 + O2 = CH2CO + C2H3O 7.86E+16 -1.80 0. ! =i-C4H3+O2 ! !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 10 Torr RRKM !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 20 Torr RRKM !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 90 Torr RRKM n-C4H5 + C2H2 = n-C6H7 1.10E+14 -1.27 2900. ! 760 Torr RRKM !n-C4H5 + C2H2 = n-C6H7 5.20E+15 -1.46 4000. ! 7600 Torr RRKM ! !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 10 Torr RRKM !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 20 Torr RRKM !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 90 Torr RRKM n-C4H5 + C2H2 = c-C6H7 5.00E+24 -5.46 4600. ! 760 Torr RRKM !n-C4H5 + C2H2 = c-C6H7 7.70E+25 -5.50 5400. ! 7600 Torr RRKM ! !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 10 Torr RRKM !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 20 Torr RRKM !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 90 Torr RRKM n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 760 Torr RRKM !n-C4H5 + C2H2 = l-C6H6 + H 2.90E+04 2.24 8600. ! 7600 Torr RRKM ! !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM n-C4H5 + C2H2 = A1 + H 1.60E+16 -1.33 5400. ! 760 Torr RRKM !n-C4H5 + C2H2 = A1 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM ! C4H6 + H = n-C4H5 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H C4H6 + H = i-C4H5 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol,/2 C4H6 + OH = n-C4H5 + H2O 6.20E+06 2.0 3430.0 ! refit to Liu et al. C4H6 + OH = i-C4H5 + H2O 3.10E+06 2.0 430.0 ! -3kcal/mol ! !C4H6 + C2H3 = C6H8 + H 7.40E+14 -0.66 8420.0 ! 20 Torr !C4H6 + C2H3 = C6H8 + H 1.90E+17 -1.32 10600.0 ! 90 Torr C4H6 + C2H3 = C6H8 + H 2.80E+21 -2.44 14720.0 ! 760 Torr ! ! Reactions of 1,2-C4H6 ! C4H612 + H = C4H6 + H 2.00E+13 0.0 4000.0 ! Estimated C4H612 + H = i-C4H5 + H2 1.70E+05 2.5 2490.0 ! = C3H6+H TS5 C4H612 + H = AC3H4 + CH3 2.00E+13 0.0 2000.0 ! Estimated C4H612 + O = CH2CO + C2H4 1.20E+08 1.65 327.0 ! C3H6+O TS5 C4H612 + O = i-C4H5 + OH 1.80E+11 0.70 5880.0 ! C3H6+O TS5 C4H612 + OH = i-C4H5 + H2O 3.10E+06 2.00 -298.0 ! C3H6+OH ! ! Reactions of C5H2 and C5H3 ! C5H2 + OH => C4H2 + H + CO 2.00E+13 0.0 0.0 ! Estimated C5H2 + CH = C6H2 + H 5.00E+13 0.0 0.0 ! Estimated C5H2 + O2 = H2C4O + CO 1.00E+12 0.0 0.0 ! Estimated C5H3 + OH = C5H2 + H2O 1.00E+13 0.0 0.0 ! Estimated C5H3 + CH = C6H2 + H + H 5.00E+13 0.0 0.0 ! Estimated C5H3 + CH2 = l-C6H4 + H 5.00E+13 0.0 0.0 ! = C3H3+CH2 C5H3 + O2 = H2C4O + HCO 1.00E+12 0.0 0.0 ! Estimated ! ! Reactions of C6H and C6H2 ! C6H + H (+M) = C6H2 (+M) 1.000E+17 -1.000 0.0 LOW / 3.750E+33 -4.800 1900.00/ TROE/ 0.6464 132.00 1315.00 5566.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ !C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr !C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 760 Torr C6H + O = C4H + C2O 5.00E+13 0.0 0.0 ! = C2H + O C6H + H2 = H + C6H2 4.90E+05 2.5 560.0 ! = C2H + H2 C6H2 + O = C5H2 + CO 2.70E+13 0.0 1720.0 ! = C4H2 + O C6H2 + OH =>C2H+C2H2+C2O 6.60E+12 0.0 -410.0 ! = C4H2 + OH C6H2 + OH = C6H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH ! ! Reactions of C6H3 and C6H4 ! !C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM !C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM ! !C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM !C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM ! C6H3 + H = C6H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H C6H3 + OH = C6H2 + H2O 5.00E+12 0.00 0.0 C6H3+O2 => CO+C3H2+HCCO 5.00E+11 0.00 0.0 ! Estimated ! !l-C6H4 + H = n-C6H5 1.60E+44 -10.05 18400. ! 10 Torr RRKM !l-C6H4 + H = n-C6H5 3.30E+44 -10.04 18800. ! 20 Torr RRKM !l-C6H4 + H = n-C6H5 2.60E+43 -9.53 18100. ! 90 Torr RRKM l-C6H4 + H = n-C6H5 5.90E+39 -8.25 15600. ! 760 Torr RRKM !l-C6H4 + H = n-C6H5 9.50E+23 -3.54 5300. ! 7600 Torr RRKM ! !l-C6H4 + H = A1- 4.40E+74 -19.09 25800. ! 10 Torr RRKM !l-C6H4 + H = A1- 3.60E+77 -20.09 28100. ! 20 Torr RRKM !l-C6H4 + H = A1- 4.70E+78 -20.10 29500. ! 90 Torr RRKM l-C6H4 + H = A1- 1.70E+78 -19.72 31400. ! 760 Torr RRKM !l-C6H4 + H = A1- 3.90E+69 -16.63 34100. ! 7600 Torr RRKM ! !l-C6H4 + H = c-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM !l-C6H4 + H = c-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM !l-C6H4 + H = c-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM l-C6H4 + H = c-C6H4+ H 1.40E+54 -11.70 34500. ! 760 Torr RRKM !l-C6H4 + H = c-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM ! l-C6H4 + H = C6H3 + H2 6.65E+05 2.53 9240.0 ! = C4H4+H l-C6H4 + OH = C6H3 + H2O 3.10E+06 2.0 430.0 ! !c-C6H4 + H = A1- 2.30E+79 -19.51 36800. ! 10 Torr RRKM !c-C6H4 + H = A1- 1.20E+77 -18.77 36300. ! 20 Torr RRKM !c-C6H4 + H = A1- 1.00E+71 -16.88 34200. ! 90 Torr RRKM c-C6H4 + H = A1- 2.40E+60 -13.66 29500. ! 760 Torr RRKM !c-C6H4 + H = A1- 1.50E+47 -9.74 22900. ! 7600 Torr RRKM ! ! Reactions of C6H5 and C6H6 ! !n-C6H5 = A1- 3.70E+63 -16.49 36100. ! 10 Torr RRKM !n-C6H5 = A1- 1.30E+62 -15.94 35800. ! 20 Torr RRKM !n-C6H5 = A1- 1.30E+59 -14.78 35600. ! 90 Torr RRKM n-C6H5 = A1- 5.10E+54 -13.11 35700. ! 760 Torr RRKM !n-C6H5 = A1- 3.50E+46 -10.44 33600. ! 7600 Torr RRKM ! !n-C6H5 = c-C6H4 + H 1.60E+65 -16.00 58400. ! 10 Torr RRKM !n-C6H5 = c-C6H4 + H 2.70E+65 -15.93 59700. ! 20 Torr RRKM !n-C6H5 = c-C6H4 + H 1.50E+64 -15.32 61500. ! 90 Torr RRKM n-C6H5 = c-C6H4 + H 1.30E+59 -13.56 62000. ! 760 Torr RRKM !n-C6H5 = c-C6H4 + H 1.10E+50 -10.69 60900. ! 7600 Torr RRKM ! !n-C6H5 + H = i-C6H5 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM !n-C6H5 + H = i-C6H5 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM n-C6H5 + H = i-C6H5 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM ! !n-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM !n-C6H5 + H = C4H4 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM n-C6H5 + H = C4H4 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM ! !i-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM !i-C6H5 + H = C4H4 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM i-C6H5 + H = C4H4 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM ! !n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM !n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM n-C6H5 + H = l-C6H6 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM ! !i-C6H5 + H = l-C6H6 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM !i-C6H5 + H = l-C6H6 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM i-C6H5 + H = l-C6H6 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM ! n-C6H5 + H = l-C6H4 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H i-C6H5 + H = l-C6H4 + H2 3.00E+13 0.00 0.0 ! C2H3+H n-C6H5 + OH = l-C6H4 + H2O 2.50E+12 0.00 0.0 i-C6H5 + OH = l-C6H4 + H2O 5.00E+12 0.00 0.0 n-C6H5 + O2 => C4H4 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2) i-C6H5 + O2 => CH2CO+CH2CO+C2H 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2) ! !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 10 Torr RRKM !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 20 Torr RRKM !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 90 Torr RRKM l-C6H6 + H = n-C6H7 1.50E+16 -1.69 1600. ! 760 Torr RRKM !l-C6H6 + H = n-C6H7 2.20E+18 -2.01 3200. ! 7600 Torr RRKM ! !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 10 Torr RRKM !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 20 Torr RRKM !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 90 Torr RRKM l-C6H6 + H = c-C6H7 4.70E+27 -6.11 3800. ! 760 Torr RRKM !l-C6H6 + H = c-C6H7 5.10E+28 -6.10 4800. ! 7600 Torr RRKM ! !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 10 Torr RRKM !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 20 Torr RRKM !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 90 Torr RRKM l-C6H6 + H = A1 + H 2.00E+18 -1.73 4500. ! 760 Torr RRKM !l-C6H6 + H = A1 + H 3.70E+20 -2.35 6800. ! 7600 Torr RRKM ! l-C6H6 + H = n-C6H5 + H2 6.65E+05 2.53 12240.0 ! = C2H4 + H/2 l-C6H6 + H = i-C6H5 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol,/4 l-C6H6 + OH = n-C6H5 + H2O 6.20E+06 2.0 3430.0 ! see notes l-C6H6 + OH = i-C6H5 + H2O 3.10E+06 2.0 430.0 ! see notes ! ! Reactions of C6H7 and C6H8 ! !n-C6H7 = c-C6H7 2.40E+23 -6.94 3200. ! 10 Torr RRKM !n-C6H7 = c-C6H7 4.10E+24 -7.11 3900. ! 20 Torr RRKM !n-C6H7 = c-C6H7 3.60E+27 -7.54 5800. ! 90 Torr RRKM n-C6H7 = c-C6H7 1.20E+31 -7.95 8900. ! 760 Torr RRKM !n-C6H7 = c-C6H7 9.40E+30 -7.30 10800. ! 7600 Torr RRKM ! !n-C6H7 = A1 + H 5.90E+20 -3.98 10500. ! 10 Torr RRKM !n-C6H7 = A1 + H 8.40E+21 -4.22 11300. ! 20 Torr RRKM !n-C6H7 = A1 + H 8.80E+24 -4.86 13400. ! 90 Torr RRKM n-C6H7 = A1 + H 3.20E+26 -4.99 15500. ! 760 Torr RRKM !n-C6H7 = A1 + H 5.30E+25 -4.42 17300. ! 7600 Torr RRKM ! !n-C6H7 + H = i-C6H7 + H 4.00E+41 -8.09 19200. ! 20 Torr !n-C6H7 + H = i-C6H7 + H 1.60E+42 -8.18 21800. ! 90 Torr n-C6H7 + H = i-C6H7 + H 2.40E+49 -10.72 15100. ! 760 Torr ! !i-C6H7 + H = C6H8 1.20E+60 -13.86 21000. ! 20 Torr !i-C6H7 + H = C6H8 1.40E+55 -12.32 19300. ! 90 Torr i-C6H7 + H = C6H8 1.80E+39 -7.62 11000. ! 760 Torr ! !n-C6H7 + H = C6H8 8.70E+69 -17.01 24000. ! 20 Torr !n-C6H7 + H = C6H8 6.70E+65 -15.64 23200. ! 90 Torr n-C6H7 + H = C6H8 5.60E+48 -10.54 14700. ! 760 Torr ! n-C6H7 + H = l-C6H6 + H2 1.50E+13 0.00 0. i-C6H7 + H = l-C6H6 + H2 3.00E+13 0.00 0. n-C6H7 + OH = l-C6H6 + H2O 2.50E+12 0.00 0. i-C6H7 + OH = l-C6H6 + H2O 5.00E+12 0.00 0. n-C6H7 + O2 => C4H6 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2) i-C6H7 + O2 => CH2CO+CH2CO+C2H3 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2) ! C6H8 + H = n-C6H7 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H C6H8 + H = i-C6H7 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol, /2 C6H8 + OH = n-C6H7 + H2O 6.20E+06 2.0 3430.0 ! see notes C6H8 + OH = i-C6H7 + H2O 3.10E+06 2.0 430.0 ! see notes ! ! Reactions of benzene and phenyl ! !A1 + H = c-C6H7 3.20E+51 -12.57 13500. ! 20 Torr RRKM !A1 + H = c-C6H7 1.70E+52 -12.54 15000. ! 90 Torr RRKM A1 + H = c-C6H7 1.40E+51 -11.90 16100. ! 760 Torr RRKM ! A1 + H = A1- + H2 2.50E+14 0.0 16000. ! Kiefer A1 + OH = A1- + H2O 1.60E+08 1.42 1450. ! CEC ! A1- + H (+M) = A1 (+M) 1.00E+14 0.00 0. ! RRKM LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! ! Formation and reactions of A1C2H ! !n-C4H3 + C4H2 = A1C2H- 1.40E+67 -17.42 23000. ! 10 Torr =(C2H2 + n-C4H3) !n-C4H3 + C4H2 = A1C2H- 2.30E+68 -17.65 24400. ! 20 Torr !n-C4H3 + C4H2 = A1C2H- 9.80E+68 -17.58 26500. ! 90 Torr n-C4H3 + C4H2 = A1C2H- 9.60E+70 -17.77 31300. ! 760 Torr !n-C4H3 + C4H2 = A1C2H- 1.90E+63 -15.25 30600. ! 7600 Torr ! A1 + C2H = A1C2H + H 5.00E+13 0.0 0. ! Estimated ! !A1- + C2H2 = n-A1C2H2 4.00E+39 -8.94 12000. ! 10 Torr RRKM !A1- + C2H2 = n-A1C2H2 7.70E+40 -9.19 13400. ! 20 Torr RRKM !A1- + C2H2 = n-A1C2H2 9.90E+41 -9.26 15700. ! 90 Torr RRKM A1- + C2H2 = n-A1C2H2 7.00E+38 -8.02 16400. ! 760 Torr RRKM !A1- + C2H2 = n-A1C2H2 7.90E+29 -5.15 13700. ! 7600 Torr RRKM ! !A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200. ! 10 Torr RRKM !A1- + C2H2 = A1C2H + H 7.50E+26 -3.96 17100. ! 20 Torr RRKM !A1- + C2H2 = A1C2H + H 9.90E+30 -5.07 21100. ! 90 Torr RRKM A1- + C2H2 = A1C2H + H 3.30E+33 -5.70 25500. ! 760 Torr RRKM !A1- + C2H2 = A1C2H + H 2.50E+29 -4.43 26400. ! 7600 Torr RRKM ! !A1C2H + H = n-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM !A1C2H + H = n-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM !A1C2H + H = n-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM A1C2H + H = n-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM !A1C2H + H = n-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM ! !A1C2H + H = i-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM !A1C2H + H = i-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM !A1C2H + H = i-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM A1C2H + H = i-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM !A1C2H + H = i-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM ! A1C2H + H = A1C2H* + H2 2.50E+14 0.0 16000. ! =A1+H A1C2H + H = A1C2H- + H2 2.50E+14 0.0 16000. ! =A1+H A1C2H + OH = A1C2H* + H2O 1.60E+08 1.42 1450.0 ! =A1+OH A1C2H + OH = A1C2H- + H2O 1.60E+08 1.42 1450.0 ! =A1+OH ! A1C2H- + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! A1C2H* + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! ! Formation and reactions of phenylvinyl and styrene ! A1 + C2H3 = A1C2H3 + H 7.90E+11 0.0 6400. ! Stein A1- + C2H4 = A1C2H3 + H 2.51E+12 0.0 6190. ! Stein ! !A1- + C2H3 = A1C2H3 1.90E+48 -10.52 17489. ! RRKM 20 Torr !A1- + C2H3 = A1C2H3 3.90E+38 -7.63 12868. ! RRKM 90 Torr A1- + C2H3 = A1C2H3 1.20E+27 -4.22 7235. ! RRKM 760 Torr ! !A1- + C2H3 = i-A1C2H2 + H 1.80E+31 -4.63 31652. ! RRKM 20 Torr !A1- + C2H3 = i-A1C2H2 + H 5.80E+18 -1.00 26852. ! RRKM 90 Torr A1- + C2H3 = i-A1C2H2 + H 8.50E-02 4.71 18424. ! RRKM 760 Torr ! !A1- + C2H3 = n-A1C2H2 + H 1.50E+32 -4.91 35504. ! RRKM 20 Torr !A1- + C2H3 = n-A1C2H2 + H 5.10E+20 -1.56 31412. ! RRKM 90 Torr A1- + C2H3 = n-A1C2H2 + H 9.40E+00 4.14 23234. ! RRKM 760 Torr ! !A1C2H3 = i-A1C2H2 + H 1.20E+46 -9.07 118323. ! RRKM 20 Torr !A1C2H3 = i-A1C2H2 + H 3.80E+37 -6.55 114204. ! RRKM 90 Torr A1C2H3 = i-A1C2H2 + H 5.30E+27 -3.63 109332. ! RRKM 760 Torr ! !A1C2H3 = n-A1C2H2 + H 1.90E+54 -11.39 130224. ! RRKM 20 Torr !A1C2H3 = n-A1C2H2 + H 1.30E+44 -8.36 125385. ! RRKM 90 Torr A1C2H3 = n-A1C2H2 + H 1.10E+32 -4.77 119483. ! RRKM 760 Torr ! A1C2H3 + H = A1C2H3*+ H2 2.50E+14 0.0 16000. A1C2H3 + OH = A1C2H3* + H2O 1.60E+08 1.42 1450. A1C2H3* + H (+M) = A1C2H3 (+M) 1.00E+14 0.00 0. ! = A1-+H LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! A1C2H3 + H = n-A1C2H2 + H2 6.65E+05 2.53 12240.0 A1C2H3 + H = i-A1C2H2 + H2 3.33E+05 2.53 9240.0 A1C2H3 + OH = n-A1C2H2 + H2O 3.10E+06 2.0 3430.0 A1C2H3 + OH = i-A1C2H2 + H2O 1.55E+06 2.0 430.0 ! n-A1C2H2 + H = A1C2H + H2 1.50E+13 0.0 0. i-A1C2H2 + H = A1C2H + H2 3.00E+13 0.0 0. ! !n-A1C2H2 + H = i-A1C2H2 + H 2.30E+37 -6.00 35164. ! RRKM 20 Torr !n-A1C2H2 + H = i-A1C2H2 + H 1.20E+25 -2.42 30530. ! RRKM 90 Torr n-A1C2H2 + H = i-A1C2H2 + H 9.90E+04 3.37 22040. ! RRKM 760 Torr ! n-A1C2H2 + OH = A1C2H + H2O 2.50E+12 0.0 0. i-A1C2H2 + OH = A1C2H + H2O 5.00E+12 0.0 0. ! ! Formation and reactions of A2 ! !A1C2H* + C2H2 = A2-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM !A1C2H* + C2H2 = A2-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM !A1C2H* + C2H2 = A2-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM A1C2H* + C2H2 = A2-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM !A1C2H* + C2H2 = A2-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM ! !A1C2H* + C2H2 = A1C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM !A1C2H* + C2H2 = A1C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM !A1C2H* + C2H2 = A1C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM A1C2H* + C2H2 = A1C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM !A1C2H* + C2H2 = A1C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM ! !A1C2H* + C2H2= naphthyne + H 7.90E+57 -12.78 43200. ! 10 Torr RRKM !A1C2H* + C2H2= naphthyne + H 2.30E+58 -12.87 44600. ! 20 Torr RRKM !A1C2H* + C2H2= naphthyne + H 5.20E+64 -14.54 52200. ! 90 Torr RRKM A1C2H* + C2H2= naphthyne + H 5.70E+64 -14.41 57000. ! 760 Torr RRKM !A1C2H* + C2H2= naphthyne + H 4.40E+56 -12.00 57100. ! 7600 Torr RRKM ! !A1C2H)2 + H = A2-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM !A1C2H)2 + H = A2-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM !A1C2H)2 + H = A2-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM A1C2H)2 + H = A2-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM !A1C2H)2 + H = A2-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM ! !A1C2H)2 + H = naphthyne + H 2.00E+69 -15.48 48400. ! 10 Torr RRKM !A1C2H)2 + H = naphthyne + H 3.90E+74 -16.91 53700. ! 20 Torr RRKM !A1C2H)2 + H = naphthyne + H 2.70E+76 -17.32 58200. ! 90 Torr RRKM A1C2H)2 + H = naphthyne + H 1.90E+73 -16.30 60900. ! 760 Torr RRKM !A1C2H)2 + H = naphthyne + H 9.60E+62 -13.29 59500. ! 7600 Torr RRKM ! !naphthyne + H = A2-1 3.70E+67 -17.51 38000. ! 10 Torr RRKM !naphthyne + H = A2-1 3.30E+65 -16.79 37400. ! 20 Torr RRKM !naphthyne + H = A2-1 5.90E+61 -15.42 36500. ! 90 Torr RRKM naphthyne + H = A2-1 4.90E+52 -12.43 33000. ! 760 Torr RRKM !naphthyne + H = A2-1 2.00E+43 -9.35 30700. ! 7600 Torr RRKM ! A1C2H + C2H = A1C2H)2 + H 5.00E+13 0.0 0. ! Estimated ! !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 10 Torr (n-C4H5+C2H2, +1.2 kcal/mol) !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 20 Torr !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 90 Torr A1C2H3*+ C2H2 = A2 + H 1.60E+16 -1.33 6600. ! 760 Torr !A1C2H3*+ C2H2 = A2 + H 1.60E+18 -1.88 8600. ! 7600 Torr ! !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 10 Torr (n-C4H5 + C2H2) !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 20 Torr !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 90 Torr n-A1C2H2 + C2H2 = A2 + H 1.60E+16 -1.33 5400. ! 760 Torr !n-A1C2H2 + C2H2 = A2 + H 1.60E+18 -1.88 7400. ! 7600 Torr ! A2 + H = A2-1 + H2 2.50E+14 0.0 16000. A2 + H = A2-2 + H2 2.50E+14 0.0 16000. A2 + OH = A2-1 + H2O 1.60E+08 1.42 1450.0 A2 + OH = A2-2 + H2O 1.60E+08 1.42 1450.0 ! A2-1 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM LOW / 3.80E+127 -31.434 18676.0 / TROE / 0.200 122.8 478.4 5411.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ A2-2 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM LOW / 9.50E+129 -32.132 18782.0 / TROE / 0.870 492.7 117.9 5652.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !A2-1 + H = A2-2 + H 8.80E+58 -11.68 60974.0 ! 20 Torr RRKM !A2-1 + H = A2-2 + H 6.50E+45 -7.90 55488.0 ! 90 Torr RRKM A2-1 + H = A2-2 + H 2.40E+24 -1.81 45281.0 ! 760 Torr RRKM ! ! Formation and reactions of A2C2H ! ! A2C2HA 1-ethynylnaphthalene ! A2C2HB 2-ethynylnaphthalene ! A2 + C2H = A2C2HA + H 5.00E+13 0.0 0. ! Estimated A2 + C2H = A2C2HB + H 5.00E+13 0.0 0. ! Estimated ! !A2-1 + C2H2 = A2C2H2 3.80E+37 -8.23 12600. ! 10 Torr RRKM !A2-1 + C2H2 = A2C2H2 4.50E+39 -8.71 14300. ! 20 Torr RRKM !A2-1 + C2H2 = A2C2H2 3.40E+43 -9.56 18200. ! 90 Torr RRKM A2-1 + C2H2 = A2C2H2 1.70E+43 -9.12 21100. ! 760 Torr RRKM !A2-1 + C2H2 = A2C2H2 2.00E+28 -4.59 14400. ! 7600 Torr RRKM ! !A2-1 + C2H2 = A2C2HA + H 1.20E+21 -2.35 16300. ! 10 Torr RRKM !A2-1 + C2H2 = A2C2HA + H 1.40E+22 -2.64 17400. ! 20 Torr RRKM !A2-1 + C2H2 = A2C2HA + H 9.10E+24 -3.39 20400. ! 90 Torr RRKM A2-1 + C2H2 = A2C2HA + H 1.30E+24 -3.06 22600. ! 760 Torr RRKM !A2-1 + C2H2 = A2C2HA + H 1.60E+14 -0.19 20000. ! 7600 Torr RRKM ! !A2C2HA + H = A2C2H2 1.80E+48 -11.17 14200. ! 10 Torr RRKM !A2C2HA + H = A2C2H2 1.90E+50 -11.63 16200. ! 20 Torr RRKM !A2C2HA + H = A2C2H2 3.30E+51 -11.72 18900. ! 90 Torr RRKM A2C2HA + H = A2C2H2 5.90E+46 -10.03 19100. ! 760 Torr RRKM !A2C2HA + H = A2C2H2 1.70E+30 -5.07 11200. ! 7600 Torr RRKM ! A2C2H2 + H = A2C2HA + H2 1.50E+13 0.0 0. ! Estimated A2C2H2 + OH = A2C2HA + H2O 2.50E+12 0.0 0. ! Estimated ! A2C2HA + H = A2C2HA* + H2 2.50E+14 0.0 16000. A2C2HB + H = A2C2HB* + H2 2.50E+14 0.0 16000. A2C2HA + OH = A2C2HA* + H2O 1.60E+08 1.42 1450. A2C2HB + OH = A2C2HB* + H2O 1.60E+08 1.42 1450. ! A2C2HB* + H (+M) = A2C2HB (+M) 1.00E+14 0.0 0.0 LOW / 3.80E+127 -31.434 18676.0 / TROE / 0.200 122.8 478.4 5411.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ A2C2HA* + H (+M) = A2C2HA (+M) 1.00E+14 0.0 0.0 LOW / 9.50E+129 -32.132 18782.0 / TROE / 0.870 492.7 117.9 5652.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! ! Formation and reactions of A3 ! !A2C2HB* + C2H2 = A3-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM !A2C2HB* + C2H2 = A3-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM !A2C2HB* + C2H2 = A3-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM A2C2HB* + C2H2 = A3-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM !A2C2HB* + C2H2 = A3-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM ! !A2C2HB* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM !A2C2HB* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM !A2C2HB* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM A2C2HB* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM !A2C2HB* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM ! !A2C2H)2 + H = A3-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM !A2C2H)2 + H = A3-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM !A2C2H)2 + H = A3-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM A2C2H)2 + H = A3-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM !A2C2H)2 + H = A3-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM ! !A2C2HA* + C2H2 = A3-4 7.50E+74 -18.83 34200. ! 10 Torr RRKM !A2C2HA* + C2H2 = A3-4 5.20E+72 -18.11 33900. ! 20 Torr RRKM !A2C2HA* + C2H2 = A3-4 2.00E+72 -17.74 36600. ! 90 Torr RRKM A2C2HA* + C2H2 = A3-4 1.10E+62 -14.56 33100. ! 760 Torr RRKM !A2C2HA* + C2H2 = A3-4 5.10E+48 -10.53 28000. ! 7600 Torr RRKM ! !A2C2HA* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM !A2C2HA* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM !A2C2HA* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM A2C2HA* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM !A2C2HA* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM ! !A2C2H)2 + H = A3-4 9.50E+84 -21.09 37600. ! 10 Torr RRKM !A2C2H)2 + H = A3-4 2.00E+82 -20.23 36900. ! 20 Torr RRKM !A2C2H)2 + H = A3-4 2.00E+75 -18.06 34500. ! 90 Torr RRKM A2C2H)2 + H = A3-4 6.90E+63 -14.57 29900. ! 760 Torr RRKM !A2C2H)2 + H = A3-4 1.50E+51 -10.77 25500. ! 7600 Torr RRKM ! A2C2HA + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated A2C2HB + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated ! A3 + H = A3-1 + H2 2.50E+14 0.0 16000. A3 + H = A3-4 + H2 2.50E+14 0.0 16000. A3 + OH = A3-1 + H2O 1.60E+08 1.42 1450. A3 + OH = A3-4 + H2O 1.60E+08 1.42 1450. ! A3-1 + H (+M) = A3 (+M) 1.00E+14 0.0 0. LOW / 4.0E+148 -37.505 20551.0 / TROE / 1.000 536.3 144.9 5632.8 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ A3-4 + H (+M) = A3 (+M) 1.00E+14 0.0 0.0 LOW /2.1E+139 -34.803 18378.0 / TROE / 0.001 171.4 171.4 4992.8 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !A3-1 + H = A3-4 + H 1.70E+72 -15.215 77175.0 ! 20 Torr !A3-1 + H = A3-4 + H 9.30E+58 -11.447 71113.0 ! 90 Torr A3-1 + H = A3-4 + H 3.80E+40 -6.309 61782.0 ! 760 Torr ! ! Formation and reactions of A4 ! A3 + C2H = A3C2H + H 5.00E+13 0.00 0. ! Estimated ! !A3-4 + C2H2 = A3C2H2 8.10E+44 -10.38 20600. ! 10 Torr RRKM !A3-4 + C2H2 = A3C2H2 6.70E+45 -10.55 21200. ! 20 Torr RRKM !A3-4 + C2H2 = A3C2H2 6.50E+53 -12.59 26900. ! 90 Torr RRKM A3-4 + C2H2 = A3C2H2 8.00E+61 -14.50 34800. ! 760 Torr RRKM !A3-4 + C2H2 = A3C2H2 5.60E+50 -10.96 31300. ! 7600 Torr RRKM ! !A3-4 + C2H2 = A3C2H + H 3.80E+17 -1.12 22300. ! 10 Torr RRKM !A3-4 + C2H2 = A3C2H + H 8.00E+17 -1.21 22600. ! 20 Torr RRKM !A3-4 + C2H2 = A3C2H + H 3.40E+12 0.34 19700. ! 90 Torr RRKM A3-4 + C2H2 = A3C2H + H 1.20E+26 -3.44 30200. ! 760 Torr RRKM !A3-4 + C2H2 = A3C2H + H 7.30E+26 -3.52 35100. ! 7600 Torr RRKM ! !A3-4 + C2H2 = A4 + H 3.60E+22 -2.91 13600. ! 10 Torr RRKM !A3-4 + C2H2 = A4 + H 4.00E+23 -3.20 14400. ! 20 Torr RRKM !A3-4 + C2H2 = A4 + H 8.90E+24 -3.56 15900. ! 90 Torr RRKM A3-4 + C2H2 = A4 + H 3.30E+24 -3.36 17800. ! 760 Torr RRKM !A3-4 + C2H2 = A4 + H 5.70E+25 -3.60 22700. ! 7600 Torr RRKM ! !A3C2H + H = A3C2H2 4.90E+37 -8.29 8400. ! 10 Torr RRKM !A3C2H + H = A3C2H2 5.20E+47 -11.05 14700. ! 20 Torr RRKM !A3C2H + H = A3C2H2 1.40E+56 -13.21 21000. ! 90 Torr RRKM A3C2H + H = A3C2H2 1.90E+64 -15.12 29300. ! 760 Torr RRKM !A3C2H + H = A3C2H2 4.50E+51 -11.16 24900. ! 7600 Torr RRKM ! !A3C2H + H = A4 + H 6.50E+25 -3.79 8700. ! 10 Torr RRKM !A3C2H + H = A4 + H 6.80E+26 -4.07 9500. ! 20 Torr RRKM !A3C2H + H = A4 + H 4.20E+27 -4.25 10900. ! 90 Torr RRKM A3C2H + H = A4 + H 9.00E+38 -7.39 20700. ! 760 Torr RRKM !A3C2H + H = A4 + H 5.20E+27 -4.08 17700. ! 7600 Torr RRKM ! !A3C2H2 = A4 + H 7.90E+46 -11.42 26400. ! 10 Torr RRKM !A3C2H2 = A4 + H 7.30E+48 -11.86 28100. ! 20 Torr RRKM !A3C2H2 = A4 + H 6.30E+59 -14.70 36900. ! 90 Torr RRKM A3C2H2 = A4 + H 2.00E+63 -15.28 43200. ! 760 Torr RRKM !A3C2H2 = A4 + H 2.50E+33 -6.48 26800. ! 7600 Torr RRKM ! A4 + H = A4- + H2 2.50E+14 0.0 16000. A4 + OH = A4- + H2O 1.60E+08 1.42 1450. A4- + H = A4 1.00E+14 0.0 0. ! ! Formation and reactions of biphenyl ! !A1 + A1- = P2 + H 5.60E+12 -0.074 7550.0 ! 20 Torr RRKM !A1 + A1- = P2 + H 1.50E+14 -0.45 8915.0 ! 90 Torr RRKM A1 + A1- = P2 + H 1.10E+23 -2.92 15890.0 ! 760 Torr RRKM ! !A1 + A1- = P2-H 8.10E+36 -8.62 9125.0 ! 20 Torr RRKM !A1 + A1- = P2-H 2.20E+36 -8.21 9920.0 ! 90 Torr RRKM A1 + A1- = P2-H 3.70E+32 -6.74 9870.0 ! 760 Torr RRKM ! !P2-H = P2 + H 6.10E+42 -10.09 27460.0 ! 20 Torr RRKM !P2 + H = P2-H 2.40E+40 -9.06 11570.0 ! 90 Torr RRKM P2-H = P2 + H 3.80E+37 -7.96 27880.0 ! 760 Torr RRKM ! !A1- + A1- = P2 3.80E+31 -5.75 7950.0 ! 20 Torr RRKM !A1- + A1- = P2 6.10E+25 -4.00 5590.0 ! 90 Torr RRKM A1- + A1- = P2 2.00E+19 -2.05 2900.0 ! 760 Torr RRKM ! !A1- + A1- = P2- + H 7.00E+23 -2.33 38540.0 ! 20 Torr RRKM !A1- + A1- = P2- + H 8.60E+13 0.50 34820.0 ! 90 Torr RRKM A1- + A1- = P2- + H 2.30E-01 4.62 28950.0 ! 760 Torr RRKM ! !P2 = P2- + H 9.00E+37 -6.63 119580.0 ! 20 Torr RRKM !P2 = P2- + H 8.10E+31 -4.79 117120.0 ! 90 Torr RRKM P2 = P2- + H 1.10E+25 -2.72 114270.0 ! 760 Torr RRKM ! P2 + H = P2- + H2 2.50E+14 0.0 16000. P2 + OH = P2- + H2O 1.60E+08 1.42 1450. ! P2- + C2H2 = A3 + H 4.60E+06 1.97 7300.0 ! A3-+C2H2, kinf ! ! Benzene oxidation ! A1 + O = C6H5O + H 2.20E+13 0.0 4530.0 ! CEC A1 + OH = C6H5OH + H 1.30E+13 0.0 10600.0 ! CEC A1- + O2 = C6H5O + O 2.10E+12 0.0 7470.0 ! LIN !A1- + O2 = C6H5O + O 2.70E+12 0.35 5970.0 ! Sum of two channels, Just ! C6H5O = CO + C5H5 2.50E+11 0.0 43900.0 ! LIN C6H5O + H = CO + C5H6 3.00E+13 0.0 0.0 ! Est. C6H5O + O = HCO + 2C2H2 + CO 3.00E+13 0.0 0.0 ! Est. C6H5O + H (+M) = C6H5OH (+M) 2.5E+14 0.0 0.0 LOW / 1.00E+94 -21.84 13880.0 / TROE / 0.043 304.2 60000. 5896.4 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! C6H5OH + H = C6H5O + H2 1.15E+14 0.0 12400.0 ! LIN C6H5OH + O = C6H5O + OH 2.80E+13 0.0 7352.0 ! Brezinski C6H5OH + OH = C6H5O + H2O 6.00E+12 0.0 0.0 ! LIN ! C5H5 + H (+M) = C5H6 (+M) 1.00E+14 0.0 0.0 ! RRKM LOW / 4.4E+80 -18.28 12994.0 / TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! C5H5 + O = n-C4H5 + CO 1.00E+14 0.0 0.0 ! Brezinsky C5H5 + OH = C5H4OH + H 5.00E+12 0.0 0.0 ! Est. C5H5 + HO2 = C5H5O + OH 3.00E+13 0.0 0.0 ! Brezinsky ! C5H6 + H = C5H5 + H2 2.20E+08 1.77 3000.0 ! Brezinsky C5H6 + O = C5H5 + OH 1.80E+13 0.0 3080.0 ! Brezinsky C5H6 + OH = C5H5 + H2O 3.43E+09 1.18 -447.0 ! Brezinsky ! C5H5O = n-C4H5 + CO 2.50E+11 0.0 43900.0 ! Brezinsky C5H5O + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. C5H5O + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. ! C5H4OH = C5H4O + H 2.10E+13 0.0 48000.0 ! Brezinsky C5H4OH + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. C5H4OH + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. ! C5H4O = CO + C2H2 + C2H2 1.00E+15 0.0 78000.0 ! Brezinsky C5H4O + O = CO2 + 2C2H2 3.00E+13 0.0 0.0 ! Est ! ! Higher PAH oxidation by OH ! A1C2H + OH => A1- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH A1C2H)2 + OH => A1C2H- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH A2C2HA + OH => A2-1 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH A2C2HB + OH => A2-2 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH A3C2H + OH => A3-4 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH ! A1C2H + OH => C6H5O + C2H2 1.30E+13 0.0 10600.0 ! CEC A1C2H3 + OH => C6H5O + C2H4 1.30E+13 0.0 10600.0 ! CEC A1C2H)2 + OH => C4H2 + C6H5O 1.30E+13 0.0 10600.0 ! CEC A2 + OH => A1C2H + CH2CO + H 1.30E+13 0.0 10600.0 ! CEC A2C2HA + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC A2C2HB + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC A3 + OH => A2C2HB + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC A3 + OH => A2C2HA + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC A3C2H + OH => A2C2HA + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC A3C2H + OH => A2C2HB + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC A4 + OH => A3-4 + CH2CO 1.30E+13 0.0 10600.0 ! CEC ! ! Higher PAH oxidation by O ! A1C2H + O => HCCO + A1- 2.04E+07 2.0 1900.0 ! =C2H2+O A1C2H)2 + O => HCCO + A1C2H- 2.04E+07 2.0 1900.0 ! =C2H2+O A1C2H3 + O => A1- + CH3 + CO 1.92E+07 1.83 220.0 ! =C2H4+O A2C2HA + O => HCCO + A2-1 2.04E+07 2.0 1900.0 ! =C2H2+O A2C2HB + O => HCCO + A2-2 2.04E+07 2.0 1900.0 ! =C2H2+O ! A1C2H + O => C2H + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O A1C2H3 + O => C2H3 + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O A1C2H)2 + O => C6H5O + C4H 2.20E+13 0.0 4530.0 ! =A1 + O A2 + O => CH2CO + A1C2H 2.20E+13 0.0 4530.0 ! =A1 + O A2C2HA + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O A2C2HB + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O A3 + O => A2C2HA + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2 A3 + O => A2C2HB + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2 A3C2H + O => A2C2HA + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2 A3C2H + O => A2C2HB + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2 A4 + O => A3-4 + HCCO 2.20E+13 0.0 4530.0 ! =A1 + O ! ! Higher PAH oxidation by O2 ! A1C2H* + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 A1C2H- + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 A1C2H3* + O2 => l-C6H6 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2 n-A1C2H2 + O2 => A1- + CO + CH2O 1.00E+11 0.0 0.0 ! Estimated A2-1 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A2-2 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A2C2HA* + O2 => A2-1 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A2C2HB* + O2 => A2-2 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A3-4 + O2 => A2C2HB + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A3-1 + O2 => A2C2HA + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 A4- + O2 => A3-4 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2 ! END