! Reaction Mechanism for C1-C4 Hydrocarbon oxidation including Chemiluminescence and C3 submechanism ! Citation: Kathrotia et al., Appl. Phys. B 107, 3, 571-584 (2012) ! Warnatz, Riedel, IWR, Heidelberg ! Contact: Uwe.Riedel@dlr.de or Trupti.Kathrotia@dlr.de ! updated 19-8-2011 by T. Kathrotia to improve prediction of C2H2 flame velocity, intermediates CH, C2H (Diss. Kathrotia2011) ! General Nomenclature: ! P: Primary, S: Secondary, T: Tertiary, A: allyl, I: Iso, N: n, On: 1, Tw: 2 ELEMENTS C H O N AR END SPECIES ! H2-O2 H O O2 OH HO2 H2 H2O H2O2 ! C1 C C2 CO CO2 CH CH2 CH2(S) CH3 CH4 HCO HCCO CH2O CH2OH CH2CO CH2HCO CH2CH2OH CH3O CH3O2 CH3OH CH3O2H CH3HCO CH3CHOH CH3CO ! C2 C2H C2H2 C2H3 C2H4 C2H5 C2H6 C2H5O C2H5OH ! C3 C3H2 C3H3 PC3H4 AC3H5 C3H6 IC3H7 NC3H7 C3H8 ! C4 C4H2 C4H6 C4H7 I-C4H7 I-C4H8 On-C4H8 Tw-C4H8 C-2-C4H8 I-C4H9 PC4H9 SC4H9 T-C4H9 C4H10 I-C4H10 Species specific to Chemiluminescence and C3 subpart C2O C3 C3H OH* CH(A) CH(B) !CH* A- and B-states C2* ! Inerts AR N2 END REACTIONS KJOULES/MOLE MOLES !****************************************** !**** 01. H2-O2 React. (no HO2, H2O2) !****************************************** O2 + H = OH + O 2.065E+14 -0.097 62.853 H2 + O = OH + H 3.818E+12 0.000 33.256 DUPLICATE !**** BEGIN DUPLICATE REACTION H2 + O = OH + H 1.025E+15 0.000 80.230 DUPLICATE !**** END DUPLICATE REACTION H2 + OH = H2O + H 2.168E+08 1.520 14.466 OH + OH = H2O + O 3.348E+04 2.420 -8.064 H + H + M = H2 + M 1.015E+17 -0.600 0.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / O + O + M = O2 + M 5.400E+13 0.000 -7.400 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H + OH + M = H2O + M 5.560E+22 -2.000 0.000 H2 /1.0 /H2O /2.55 /O2 /0.4 /AR /0.15 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / !****************************************** !**** 02. HO2 Formation/Consumption !****************************************** H + O2 (+M) = HO2 (+M) 1.746E+17 0.000 0.000 LOW / 2.367E+19 -1.200 0.0 / TROE / 0.5 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.29 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / HO2 + H = OH + OH 4.457E+14 0.000 5.819 HO2 + H = H2 + O2 1.054E+14 0.000 8.563 HO2 + H = H2O + O 1.445E+12 0.000 0.000 HO2 + O = OH + O2 1.626E+13 0.000 -1.862 HO2 + OH = H2O + O2 9.275E+15 0.000 73.246 !****************************************** !**** 03. H2O2 Formation/Consumption !****************************************** HO2 + HO2 = H2O2 + O2 4.220E+14 0.000 50.140 DUPLICATE !**** BEGIN DUPLICATE REACTION HO2 + HO2 = H2O2 + O2 1.325E+11 0.000 -6.820 DUPLICATE !**** END DUPLICATE REACTION OH + OH (+M) = H2O2 (+M) 1.566E+13 0.000 0.000 LOW / 5.980E+19 -0.8 0.0 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H2O2 + H = H2 + HO2 1.686E+12 0.000 15.713 H2O2 + H = H2O + OH 1.024E+13 0.000 14.970 H2O2 + O = OH + HO2 4.216E+11 0.000 16.628 H2O2 + O = H2O + O2 4.216E+11 0.000 16.628 H2O2 + OH = H2O + HO2 1.640E+18 0.000 123.047 DUPLICATE !**** BEGIN DUPLICATE REACTION H2O2 + OH = H2O + HO2 1.920E+12 0.000 1.787 DUPLICATE !**** END DUPLICATE REACTION !****************************************** !**** 04. CO REACTIONS !****************************************** CO + O + M = CO2 + M 1.540E+15 0.000 12.560 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CO + OH = CO2 + H 1.005E+13 0.000 66.927 DUPLICATE !**** BEGIN DUPLICATE REACTION CO + OH = CO2 + H 9.034E+11 0.000 19.120 DUPLICATE !**** BEGIN DUPLICATE REACTION CO + OH = CO2 + H 1.012E+11 0.000 0.249 DUPLICATE !**** END DUPLICATE REACTION CO + HO2 = CO2 + OH 1.500E+14 0.000 98.700 CO + O2 = CO2 + O 2.500E+12 0.000 200.000 !****************************************** !**** 05. C Reactions !****************************************** CH + H = C + H2 5.000E+14 0.000 0.000 C + O2 = CO + O 6.023E+13 0.000 2.660 !***************************************** !**** 06. CH Reactions !****************************************** CH + O = CO + H 4.000E+13 0.000 0.000 CH + OH = HCO + H 3.000E+13 0.000 0.000 CH + O2 = HCO + O 1.686E+13 0.000 0.000 CH + CO (+M) = HCCO (+M) 1.024E+15 -0.400 0.000 LOW / 3.790E+00 -2.5 0.0 / TROE / 0.60 0.0 0.0 0.0 / H2 /1.0 /H2O /2.55 /O2 /0.4 /AR /0.15 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH + CO2 = HCO + CO 6.384E+07 1.510 -2.993 CH + H2O = CH2O + H 4.577E+16 -1.420 0.000 CH + H2O = CH2 + OH 4.577E+16 -1.420 0.000 !****************************************** !**** 07. HCO REACTIONS !****************************************** HCO + M = CO + H + M 1.135E+14 0.000 65.015 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / HCO + H = CO + H2 9.034E+13 0.000 0.000 HCO + O = CO + OH 3.011E+13 0.000 0.000 HCO + O = CO2 + H 3.011E+13 0.000 0.000 HCO + OH = CO + H2O 1.084E+14 0.000 0.000 HCO + O2 = CO + HO2 7.588E+12 0.000 1.696 HCO + HCO = CH2O + CO 3.000E+13 0.000 0.000 !****************************************** !**** 08. CH2 Reactions !****************************************** CH2 + H = CH + H2 1.204E+14 0.000 0.000 CH2 + O =>CO + H + H 1.228E+14 0.000 2.244 CH2 + O = CO + H2 8.191E+13 0.000 2.244 CH2 + O2 = CO + OH + H 1.806E+12 0.000 0.000 CH2 + O2 = CO2 + H2 1.806E+12 0.000 0.000 CH2 + CH2 = C2H2 + H2 1.806E+14 0.000 49.884 CH2 + CH2 = C2H2 + H + H 1.626E+15 0.000 49.884 CH2 + CH3 = C2H4 + H 7.227E+13 0.000 0.000 CH2(S) + M = CH2 + M 6.023E+12 0.000 0.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2(S) + H2 = CH3 + H 1.260E+16 -0.560 66.500 CH2(S) + O2 = CO + OH + H 3.100E+13 0.000 0.000 !****************************************** !**** 09. CH2O Reactions !****************************************** CH2O + M = HCO + H + M 4.872E+15 0.000 316.348 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2O + M = CO + H2 + M 2.830E+15 0.000 266.962 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2O + H = HCO + H2 4.095E+08 1.470 10.226 CH2O + O = HCO + OH 4.155E+11 0.570 11.556 CH2O + OH = HCO + H2O 1.391E+13 0.000 2.527 CH2O + HO2 = HCO + H2O2 4.095E+04 2.500 42.734 CH2O + O2 = HCO + HO2 2.439E+05 2.500 152.562 CH2O + CH3 = HCO + CH4 3.192E+01 3.360 18.041 !****************************************** !**** 10. CH2OH Reactions !****************************************** CH2OH (+M) = CH2O + H (+M) 2.800E+14 -0.730 137.306 LOW / 1.500E+34 -5.39 151.456 / TROE / 0.96 67.2 1855.0 7543.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2OH + H = CH2O + H2 2.445E+13 0.000 0.000 CH2OH + H = CH3 + OH 1.048E+13 0.000 0.000 CH2OH + O2 = CH2O + HO2 2.891E+16 -1.500 0.000 DUPLICATE !**** BEGIN DUPLICATE REACTION CH2OH + O2 = CH2O + HO2 7.227E+13 0.000 15.630 DUPLICATE !**** END DUPLICATE REACTION !****************************************** !**** 11. CH3 Reactions !****************************************** CH3 + M = CH2 + H + M 2.922E+16 0.000 379.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + M = CH + H2 + M 1.892E+16 0.000 355.839 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + O = CH2O + H 6.745E+13 0.000 0.000 CH3 + OH =>CH3O + H 1.204E+10 0.000 58.114 CH3 + OH = CH2(S) + H2O 3.000E+13 0.000 11.640 CH3 + OH (+M) = CH3OH (+M) 4.336E+15 -0.790 0.000 LOW / 1.098E+38 -6.21 5.578 / TROE / 0.250 210.0 1434.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + HO2 = CH3O + OH 1.600E+13 0.000 0.000 CH3 + O2 = CH2O + OH 6.860E+01 2.860 40.870 CH3 + O2 =>O + CH3O 1.990E+18 -1.570 122.300 CH3 + O2 (+M) = CH3O2 (+M) 7.829E+08 1.200 0.000 LOW / 1.554E+26 -3.3 0.0 / TROE / 0.36 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + CO (+M) = CH3CO (+M) 5.058E+11 0.000 28.770 LOW / 3.109E+14 0.000 15.88 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3 + CH2(S) = C2H4 + H 7.227E+13 0.000 0.000 CH3 + CH3 (+M) = C2H6 (+M) 3.610E+13 0.000 0.000 LOW / 3.630E+41 -7.000 11.60 / TROE / 0.620 73.0 1180.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / !****************************************** !**** 12. CH3O Reactions !****************************************** CH3O (+M) = CH2O + H (+M) 6.800E+13 0.000 109.490 LOW / 4.660E+25 -3.0 101.68 / TROE / 0.45 0 0 0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3O + H =>CH3 + OH 1.626E+13 0.000 2.494 CH3O + H = CH2O + H2 3.794E+13 0.000 2.494 CH3O + O =>O2 + CH3 1.129E+13 0.000 0.000 CH3O + O = OH + CH2O 3.764E+12 0.000 0.000 CH3O + OH = CH2O + H2O 1.810E+13 0.000 0.000 CH3O + O2 = CH2O + HO2 2.168E+10 0.000 7.300 CH3O + CH2O = CH3OH + HCO 1.150E+11 0.000 5.200 !****************************************** !**** 13. CH3O2 Reactions !****************************************** CH3O2 + HO2 = CH3O2H + O2 2.276E+11 0.000 -6.235 CH3O2 + CH3 = CH3O + CH3O 1.500E+13 0.000 -5.000 CH3O2 + CH3O2 =>CH2O + CH3OH + O2 3.426E+10 0.000 -3.242 CH3O2 + CH3O2 =>CH3O + CH3O + O2 2.288E+10 0.000 -3.242 CH3O2 + H2O2 = CH3O2H + HO2 2.400E+12 0.000 41.800 CH3O2 + CH2O = CH3O2H + HCO 1.300E+11 0.000 37.700 CH3O2 + CH4 = CH3O2H + CH3 1.810E+11 0.000 77.800 CH3O2 + CH3OH = CH3O2H + CH2OH 1.810E+11 0.000 57.700 !****************************************** !**** 14. CH4 Reactions !****************************************** CH4 (+M) = CH3 + H (+M) 1.445E+40 0.000 439.000 LOW / 4.698E+47 -8.2 492.180 / TROE / 0.0 1350.0 1.0 7834.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / CH4 + H = H2 + CH3 6.143E+05 2.500 40.115 CH4 + O = OH + CH3 4.396E+05 2.500 27.519 CH4 + OH = H2O + CH3 1.367E+06 2.180 11.223 CH4 + HO2 = H2O2 + CH3 4.697E+04 2.500 87.879 CH4 + O2 = CH3 + HO2 4.878E+05 2.500 219.240 CH4 + CH = C2H4 + H 1.325E+16 -0.940 0.241 CH4 + CH2 = CH3 + CH3 8.400E+12 0.000 -2.078 !****************************************** !**** 15. CH3OH Reactions !****************************************** CH3OH + H = CH2OH + H2 2.746E+09 1.240 18.789 CH3OH + H = CH3O + H2 6.866E+08 1.240 18.789 CH3OH + O = CH2OH + OH 1.975E+13 0.000 22.198 CH3OH + O = CH3O + OH 4.938E+12 0.000 22.198 CH3OH + OH = CH2OH + H2O 5.273E+06 1.920 -1.197 CH3OH + OH = CH3O + H2O 9.300E+05 1.920 -1.197 CH3OH + HO2 = CH2OH + H2O2 6.200E+12 0.000 81.100 CH3OH + O2 = HO2 + CH2OH 2.050E+13 0.000 189.100 CH3OH + CH3 = CH4 + CH2OH 9.937E+00 3.450 33.422 CH3OH + CH3 = CH4 + CH3O 2.017E+01 3.450 33.422 CH3OH + CH3O = CH2OH + CH3OH 1.500E+12 0.000 29.300 CH3OH + CH2O =>CH3O + CH3O 1.530E+12 0.000 333.200 !****************************************** !**** 16. CH3O2H Reactions !****************************************** CH3O2H = CH3O + OH 6.000E+14 0.000 177.100 CH3O2H + O = OH + CH3O2 2.469E+13 0.000 19.953 CH3O2H + OH = H2O + CH3O2 1.084E+12 0.000 -1.829 !**************************************************************************** !**** C2 HYDROCARBONS OXIDATION !**************************************************************************** !****************************************** !**** 17. C2H REACTIONS !****************************************** C2H + O = CO + CH 5.962E+13 0.000 0.000 C2H + O2 = HCO + CO 1.000E+15 -0.350 0.000 C2H + O2 = H + CO + CO 1.920E+15 -0.350 0.000 C2H + O2 = CO2 + CH 8.150E+12 -0.350 0.000 C2H + O2 = HCCO + O 8.150E+12 -0.350 0.000 C2H + CH4 = C2H2 + CH3 2.168E+10 0.940 2.726 !****************************************** !**** 18. HCCO REACTIONS !****************************************** HCCO + H = CH2 + CO 1.060E+13 0.000 0.000 HCCO + O =>CO + CO + H 1.527E+14 0.000 0.000 HCCO + CH2 = C2H3 + CO 3.000E+13 0.000 0.000 !****************************************** !**** 19. C2H2 REACTIONS !****************************************** C2H2 + M = C2H + H + M 3.600E+16 0.000 446.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H2 + H = C2H + H2 5.010E+10 1.640 126.788 C2H2 + O = CH2 + CO 1.480E+08 1.400 9.228 C2H2 + O = HCCO + H 9.395E+08 1.400 9.228 C2H2 + OH = H2O + C2H 2.420E+14 0.000 56.540 C2H2 + O2 = HCCO + OH 5.000E+07 1.500 126.000 C2H2 + C2H = C4H2 + H 7.829E+13 0.000 0.000 !****************************************** !**** 20. CH2CO REACTIONS !****************************************** CH2CO + M = CH2 + CO + M 1.000E+16 0.000 248.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH2CO + H = CH3 + CO 3.252E+10 0.850 11.889 CH2CO + O = CH2O + CO 3.613E+11 0.000 5.653 CH2CO + O =>HCO + H + CO 1.806E+11 0.000 5.653 CH2CO + O = HCO + HCO 1.806E+11 0.000 5.653 CH2CO + OH = CH3 + CO2 6.239E+11 0.000 4.240 CH2CO + OH = CH2O + HCO 3.370E+10 0.000 4.240 !****************************************** !**** 21. C2H3 REACTIONS !****************************************** C2H3 (+M) = C2H2 + H (+M) 7.800E+08 1.620 155.056 LOW / 3.237E+27 -3.40 149.818 / TROE / 0.350 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H3 + H = C2H2 + H2 4.216E+13 0.000 0.000 C2H3 + O = C2H2 + OH 3.011E+13 0.000 0.000 C2H3 + O = CH3 + CO 3.011E+13 0.000 0.000 C2H3 + O = HCO + CH2 3.011E+13 0.000 0.000 C2H3 + OH = C2H2 + H2O 5.000E+12 0.000 0.000 C2H3 + O2 = CH2O + HCO 7.708E+12 0.000 -0.997 C2H3 + O2 = CH2HCO + O 8.149E+12 0.000 -1.039 C2H3 + O2 = C2H2 + HO2 4.650E+11 0.000 -1.039 !****************************************** !**** 22. CH3CO REACTIONS !****************************************** CH3CO + H = CH2CO + H2 2.000E+13 0.000 0.000 !****************************************** !**** 23. CH2CHO REACTIONS !****************************************** CH2HCO + H = CH2CO + H2 2.000E+13 0.000 0.000 !****************************************** !**** 24. C2H4 REACTIONS !****************************************** C2H4 + M = C2H2 + H2 + M 2.920E+17 1.000 327.488 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + M = C2H3 + H + M 7.399E+17 0.000 404.060 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + H (+M) =>C2H5 (+M) 3.975E+09 1.280 5.400 LOW / 1.178E+19 0.000 3.20 / TROE / 0.760 40.0 1025.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H4 + H = C2H3 + H2 2.348E+02 3.620 47.140 C2H4 + O = CH2HCO + H 4.743E+06 1.880 0.764 C2H4 + O = HCO + CH3 8.131E+06 1.880 0.764 C2H4 + O = CH2CO + H2 6.770E+05 1.880 0.764 C2H4 + OH = C2H3 + H2O 6.480E+12 0.000 24.900 C2H4 + CH = PC3H4 + H 1.325E+14 0.000 -1.440 C2H4 + CH2(S) = C3H6 7.240E+13 0.000 0.000 C2H4 + CH3 = C2H3 + CH4 6.023E+07 1.560 69.600 !****************************************** !**** 25. CH3CHO REACTIONS !****************************************** CH3HCO (+M) = CH3 + HCO (+M) 2.100E+16 0.000 341.996 LOW / 7.829E+17 0.0 341.996 / TROE / 0.500 0.0 0.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / CH3HCO + H = CH3CO + H2 2.047E+09 1.160 10.059 CH3HCO + H = CH2HCO + H2 2.047E+09 1.160 10.059 CH3HCO + O = CH3CO + OH 5.258E+12 0.000 7.600 CH3HCO + O = CH2HCO + OH 5.842E+11 0.000 7.600 CH3HCO + OH = CH3CO + H2O 2.688E+08 1.350 -6.584 CH3HCO + OH = CH2HCO + H2O 2.023E+07 1.350 -6.584 CH3HCO + HO2 = CH3CO + H2O2 4.095E+04 2.500 42.692 CH3HCO + O2 = CH3CO + HO2 1.204E+05 2.500 157.135 CH3HCO + CH2 = CH3CO + CH3 2.500E+12 0.000 15.900 CH3HCO + CH3 = CH3CO + CH4 3.493E-10 6.210 6.817 !****************************************** !**** 26. C2H5 REACTIONS !****************************************** C2H5 (+M) =>C2H4 + H (+M) 4.100E+13 0.000 166.800 LOW / 3.654E+18 0.000 139.68 / TROE / 0.750 97.0 1379.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / C2H5 + H = CH3 + CH3 4.216E+13 0.000 0.000 C2H5 + O = CH3HCO + H 5.320E+13 0.000 0.000 C2H5 + O = CH2O + CH3 3.975E+13 0.000 0.000 C2H5 + O2 = C2H4 + HO2 2.410E+10 0.000 0.000 C2H5 + CH3 = C2H4 + CH4 9.034E+11 0.000 0.000 C2H5 + C2H5 = C2H4 + C2H6 1.400E+12 0.000 0.000 !****************************************** !**** 27. C2H5O REACTIONS !****************************************** C2H5O = CH3HCO + H 2.000E+14 0.000 97.000 C2H5O = CH2O + CH3 8.000E+13 0.000 90.000 C2H5O + H = CH3HCO + H2 1.000E+14 0.000 0.000 C2H5O + O = CH3HCO + OH 1.210E+14 0.000 0.000 C2H5O + OH = CH3HCO + H2O 1.000E+14 0.000 0.000 C2H5O + O2 = CH3HCO + HO2 6.000E+10 0.000 7.000 !****************************************** !**** 28. CH3CHOH REACTIONS !****************************************** CH3CHOH = CH3HCO + H 1.000E+14 0.000 105.000 CH3CHOH + H = CH3HCO + H2 3.000E+13 0.000 0.000 CH3CHOH + O = CH3HCO + OH 1.200E+14 0.000 0.000 CH3CHOH + OH = CH3HCO + H2O 1.510E+13 0.000 0.000 CH3CHOH + O2 = CH3HCO + HO2 8.432E+15 -1.200 0.000 DUPLICATE !***** BEGIN DUPLICATE REACTION CH3CHOH + O2 = CH3HCO + HO2 4.818E+14 0.000 20.100 DUPLICATE !***** END DUPLICATE REACTION !****************************************** !**** 29. CH2CH2OH REACTIONS !****************************************** CH2CH2OH= C2H4 + OH 1.000E+14 0.000 140.000 CH2CH2OH+ H = CH3HCO + H2 5.000E+13 0.000 0.000 !****************************************** !**** 30. C2H5OH REACTIONS !****************************************** C2H5OH = CH3 + CH2OH 3.100E+15 0.000 337.200 C2H5OH = C2H5 + OH 5.000E+16 0.000 381.600 C2H5OH = C2H4 + H2O 1.000E+14 0.000 320.900 C2H5OH + H = CH3CHOH + H2 4.400E+12 0.000 19.100 C2H5OH + H = C2H5 + H2O 5.900E+11 0.000 14.400 C2H5OH + O = CH3CHOH + OH 5.420E+05 2.500 7.732 C2H5OH + O = C2H5O + OH 3.010E+04 2.500 7.732 C2H5OH + O = CH2CH2OH+ OH 3.010E+04 2.500 7.732 C2H5OH + OH = CH3CHOH + H2O 2.140E+07 1.780 -3.533 C2H5OH + OH = C2H5O + H2O 9.030E+05 1.780 -3.533 C2H5OH + OH = CH2CH2OH+ H2O 1.128E+06 1.780 -3.533 C2H5OH + HO2 = CH3CHOH + H2O2 6.300E+12 0.000 81.100 C2H5OH + CH3 = CH3CHOH + CH4 4.697E+11 0.000 40.572 C2H5OH + CH3 = CH2CH2OH+ CH4 3.613E+10 0.000 39.907 C2H5OH + CH3 = C2H5O + CH4 9.034E+10 0.000 39.325 C2H5OH + CH3O = CH3CHOH + CH3OH 2.000E+11 0.000 29.300 C2H5OH + CH2O = C2H5O + CH3O 1.530E+12 0.000 333.200 C2H5OH + C2H5O = C2H5OH + CH3CHOH 2.000E+11 0.000 29.300 !****************************************** !**** 31. C2H6 REACTIONS !****************************************** C2H6 + H = C2H5 + H2 9.817E+13 0.000 38.577 C2H6 + O = C2H5 + OH 1.000E+09 1.500 24.400 C2H6 + OH = C2H5 + H2O 9.154E+06 2.000 4.157 C2H6 + HO2 = C2H5 + H2O2 1.102E+05 2.500 70.502 C2H6 + O2 = C2H5 + HO2 7.287E+05 2.500 205.688 C2H6 + CH2 = C2H5 + CH3 2.200E+13 0.000 36.300 C2H6 + CH3 = C2H5 + CH4 5.601E+10 0.000 39.408 DUPLICATE !***** BEGIN DUPLICATE REACTION C2H6 + CH3 = C2H5 + CH4 8.432E+14 0.000 93.116 DUPLICATE !***** END DUPLICATE REACTION C2H6 + CH = C2H4 + CH3 1.084E+14 0.000 -1.100 !***************************** !**** * !**** 4. C3 MECHANISM * !**** * !****************************** !****************************************** !**** 30. C3H2 Reactions !****************************************** C3H2 + O2 = HCO + HCCO 1.000E+13 0.000 0.000 C3H3 + OH = C3H2 + H2O 2.000E+13 0.000 0.000 !****************************************** !**** 31. C3H3 Reactions !****************************************** C3H3 + O =>CO + C2H3 3.800E+13 0.000 0.000 C3H3 + O2 =>HCCO + CH2O 6.000E+12 0.000 0.000 !****************************************** !**** 32. C3H4 Reactions !****************************************** PC3H4 + O = CH2O + C2H2 1.000E+12 0.000 0.000 PC3H4 + O = HCO + C2H3 1.000E+12 0.000 0.000 PC3H4 + OH = CH2O + C2H3 1.000E+12 0.000 0.000 PC3H4 + OH = HCO + C2H4 1.000E+12 0.000 0.000 !****************************************** PC3H4 + M = H + C3H3 + M 1.000E+17 0.000 293.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / PC3H4 + H = CH3 + C2H2 2.000E+13 0.000 10.000 PC3H4 + H = H2 + C3H3 1.000E+12 0.000 6.300 PC3H4 + C2H = C2H2 + C3H3 1.000E+13 0.000 0.000 PC3H4 + CH3 = C3H3 + CH4 2.000E+12 0.000 32.200 !****************************************** !**** 33. C3H5 Reactions !****************************************** AC3H5 = PC3H4 + H 3.980E+13 0.000 293.100 AC3H5 + H = PC3H4 + H2 1.806E+13 0.000 0.000 AC3H5 + O2 = PC3H4 + HO2 1.023E+12 0.000 94.780 AC3H5 + OH = PC3H4 + H2O 6.023E+12 0.000 0.000 C3H6 + O2 = AC3H5 + HO2 1.900E+12 0.000 163.800 AC3H5 + CH3 = PC3H4 + CH4 3.614E+11 0.000 0.000 AC3H5 + AC3H5 = C3H6 + PC3H4 6.023E+10 0.000 0.000 CH3 + C2H2 = AC3H5 6.000E+11 0.000 32.400 !****************************************** !**** 34. C3H6 Reactions !****************************************** C3H6 = AC3H5 + H 1.000E+13 0.000 326.000 C3H6 = C2H3 + CH3 1.100E+21 -1.200 408.800 H + C3H6 = AC3H5 + H2 5.000E+12 0.000 6.300 C3H6 + O = C2H4 + CH2O 5.900E+13 0.000 21.000 C3H6 + O = C2H5 + HCO 3.600E+12 0.000 0.000 C3H6 + O = CH3 + CH3CO 5.000E+12 0.000 2.500 C3H6 + OH = C2H5 + CH2O 7.900E+12 0.000 0.000 C3H6 + OH = CH3 + CH3HCO 5.100E+12 0.000 0.000 C3H6 + OH = AC3H5 + H2O 4.000E+12 0.000 0.000 CH3 + C3H6 = CH4 + AC3H5 8.910E+10 0.000 35.600 C3H6 + C2H5 = AC3H5 + C2H6 1.000E+11 0.000 38.500 !****************************************** !**** 35a. n-C3H7 Reactions !****************************************** NC3H7 = CH3 + C2H4 9.600E+13 0.000 129.800 NC3H7 = H + C3H6 1.250E+14 0.000 154.900 NC3H7 + O2 = C3H6 + HO2 1.000E+12 0.000 20.900 !****************************************** !**** 35b. i-C3H7 Reactions !****************************************** IC3H7 = H + C3H6 6.300E+13 0.000 154.500 IC3H7 = CH3 + C2H4 2.000E+10 0.000 123.500 IC3H7 + O2 = C3H6 + HO2 1.988E+10 0.000 -10.725 !****************************************** !**** 36. C3H8 Reactions !****************************************** C3H8 (+M) = CH3 + C2H5 (+M) 4.000E+23 -1.870 377.410 LOW / 2.237E+19 0.000 271.87 / TROE / 0.760 1946.0 38.0 0.0 / H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /1.0 / H + C3H8 = H2 + NC3H7 1.300E+14 0.000 40.600 H + C3H8 = H2 + IC3H7 1.000E+14 0.000 34.900 C3H8 + O = NC3H7 + OH 3.000E+13 0.000 24.100 C3H8 + O = IC3H7 + OH 2.600E+13 0.000 18.700 C3H8 + OH = NC3H7 + H2O 3.700E+12 0.000 6.900 C3H8 + OH = IC3H7 + H2O 2.800E+12 0.000 3.600 C3H8 + HO2 =>NC3H7 + H2O2 1.140E+13 0.000 81.200 NC3H7 + H2O2 =>C3H8 + HO2 2.330E+12 0.000 41.100 C3H8 + HO2 =>IC3H7 + H2O2 3.400E+12 0.000 71.200 IC3H7 + H2O2 =>C3H8 + HO2 4.160E+11 0.000 31.100 CH3 + C3H8 =>CH4 + NC3H7 4.000E+11 0.000 39.800 CH4 + NC3H7 =>CH3 + C3H8 3.120E+12 0.000 68.900 CH3 + C3H8 =>CH4 + IC3H7 1.300E+12 0.000 48.600 CH4 + IC3H7 =>CH3 + C3H8 1.010E+13 0.000 77.700 C3H8 + O2 =>NC3H7 + HO2 2.520E+13 0.000 205.200 NC3H7 + HO2 =>C3H8 + O2 2.080E+12 0.000 0.000 C3H8 + O2 =>IC3H7 + HO2 2.000E+13 0.000 199.300 IC3H7 + HO2 =>C3H8 + O2 2.080E+12 0.000 0.000 C3H8 + CH3O =>NC3H7 + CH3OH 3.000E+11 0.000 29.300 NC3H7 + CH3OH =>C3H8 + CH3O 1.220E+10 0.000 38.500 C3H8 + CH3O =>IC3H7 + CH3OH 3.000E+11 0.000 29.300 IC3H7 + CH3OH =>C3H8 + CH3O 1.220E+10 0.000 38.500 !****************************** !**** * !**** 4. C4 MECHANISM * !**** * !****************************** !**** !****************************************** !**** 40. C4H2 Reactions !****************************************** C4H2 + O = C3H2 + CO 7.890E+12 0.000 5.640 C4H2 + OH = C3H2 + HCO 6.680E+12 0.000 -1.710 !****************************************** !**** 40. C4H6 Reactions !****************************************** C4H6 = C2H3 + C2H3 4.030E+19 -1.000 411.000 C2H3 + C2H4 = C4H6 + H 7.830E+10 0.000 0.000 C4H6 + O = C2H4 + CH2CO 1.000E+12 0.000 0.000 C4H6 + O = CH2O + PC3H4 1.000E+12 0.000 0.000 C4H6 + OH = C2H5 + CH2CO 1.000E+12 0.000 0.000 C4H6 + OH = CH2O + AC3H5 2.000E+12 0.000 0.000 C4H6 + OH = C2H3 + CH3HCO 5.000E+12 0.000 0.000 !****************************************** !**** 41. C4H7 Reactions !****************************************** C4H7 = C4H6 + H 1.200E+14 0.000 206.400 C4H7 = C2H4 + C2H3 1.000E+11 0.000 154.900 H + C4H7 = C4H6 + H2 3.160E+12 0.000 0.000 C4H7 + O2 = C4H6 + HO2 1.000E+11 0.000 0.000 C4H7 + C4H7 = C4H6 + On-C4H8 3.160E+12 0.000 0.000 C4H7 + CH3 = C4H6 + CH4 1.000E+13 0.000 0.000 C4H7 + C2H3 = C4H6 + C2H4 4.000E+12 0.000 0.000 C4H7 + C2H5 = C4H6 + C2H6 4.000E+12 0.000 0.000 C4H7 + C2H5 = On-C4H8 + C2H4 5.000E+11 0.000 0.000 C4H7 + C2H5 = Tw-C4H8 + C2H4 5.000E+11 0.000 0.000 C4H7 + C2H5 = C-2-C4H8+ C2H4 5.000E+11 0.000 0.000 C4H7 + AC3H5 = C4H6 + C3H6 4.000E+13 0.000 0.000 !****************************************** !**** 42. 1-C4H8 Reactions !****************************************** On-C4H8 = Tw-C4H8 4.000E+11 0.000 251.000 On-C4H8 = C-2-C4H8 4.000E+11 0.000 251.000 On-C4H8 = AC3H5 + CH3 8.000E+16 0.000 307.400 On-C4H8 = C2H3 + C2H5 2.000E+18 -1.000 405.200 On-C4H8 = H + C4H7 4.110E+18 -1.000 407.700 On-C4H8 + H = C4H7 + H2 5.000E+13 0.000 16.300 On-C4H8 + O = CH3HCO + C2H4 1.255E+12 0.000 3.600 On-C4H8 + O = CH3 + C2H5 + CO 1.625E+13 0.000 3.600 On-C4H8 + O = C3H6 + CH2O 2.505E+12 0.000 0.000 On-C4H8 + O = C4H7 + OH 1.300E+13 0.000 18.800 On-C4H8 + OH = CH3HCO + C2H5 1.000E+11 0.000 0.000 On-C4H8 + OH = CH3 + C2H6 + CO 1.000E+10 0.000 0.000 On-C4H8 + OH = NC3H7 + CH2O 6.500E+12 0.000 0.000 On-C4H8 + OH = C4H7 + H2O 1.750E+13 0.000 29.100 On-C4H8 + CH3 = C4H7 + CH4 1.000E+11 0.000 30.600 On-C4H8 + O2 = C4H7 + HO2 4.000E+12 0.000 167.400 On-C4H8 + HO2 = C4H7 + H2O2 1.000E+11 0.000 71.400 On-C4H8 + C2H5 = C4H7 + C2H6 1.000E+11 0.000 33.500 On-C4H8 + AC3H5 = C4H7 + C3H6 8.000E+10 0.000 51.900 On-C4H8 + C4H7 = C4H7 + Tw-C4H8 3.980E+10 0.000 51.900 On-C4H8 + C4H7 = C4H7 + C-2-C4H8 3.980E+10 0.000 51.900 !****************************************** !**** 42A. (TRANS-)2-C4H8 REACTIONS !****************************************** Tw-C4H8 = H + C4H7 4.110E+18 -1.000 407.700 Tw-C4H8 = CH3 + AC3H5 6.500E+14 0.000 298.300 Tw-C4H8 + H = C4H7 + H2 5.000E+12 0.000 14.600 Tw-C4H8 + O = C2H4 + CH3HCO 1.000E+12 0.000 0.000 Tw-C4H8 + O = IC3H7 + HCO 6.030E+12 0.000 0.000 Tw-C4H8 + OH = C4H7 + H2O 1.010E+14 0.000 12.800 Tw-C4H8 + OH = C2H5 + CH3HCO 1.514E+13 0.000 0.000 Tw-C4H8 + CH3 = C4H7 + CH4 1.000E+11 0.000 34.300 !****************************************** !**** 43B. C-2-C4H8 REACTIONS !****************************************** C-2-C4H8= Tw-C4H8 1.000E+13 0.000 259.400 C-2-C4H8= C4H6 + H2 1.000E+13 0.000 274.100 C-2-C4H8= C4H7 + H 4.074E+18 -1.000 407.300 C-2-C4H8= AC3H5 + CH3 1.254E+15 0.000 298.300 C-2-C4H8+ H = C4H7 + H2 1.000E+12 0.000 14.600 C-2-C4H8+ OH = C4H7 + H2O 1.255E+14 0.000 12.800 C-2-C4H8+ OH = C2H5 + CH3HCO 1.400E+13 0.000 0.000 C-2-C4H8+ O = IC3H7 + HCO 6.030E+12 0.000 0.000 C-2-C4H8+ O = C2H4 + CH3HCO 1.000E+12 0.000 0.000 C-2-C4H8+ CH3 = C4H7 + CH4 1.000E+11 0.000 34.300 !****************************************** !**** 43. P-C4H9 REACTIONS !****************************************** PC4H9 = C2H5 + C2H4 2.500E+13 0.000 120.600 PC4H9 = On-C4H8 + H 1.260E+13 0.000 161.600 PC4H9 + O2 = On-C4H8 + HO2 1.000E+12 0.000 8.400 !****************************************** !**** 43A. S-C4H9 REACTIONS !****************************************** SC4H9 = On-C4H8 + H 2.000E+13 0.000 169.200 SC4H9 = Tw-C4H8 + H 5.000E+13 0.000 158.700 SC4H9 = C-2-C4H8+ H 5.000E+13 0.000 158.700 SC4H9 = C3H6 + CH3 4.000E+14 0.000 139.000 SC4H9 + O2 = On-C4H8 + HO2 2.000E+12 0.000 18.800 SC4H9 + O2 = Tw-C4H8 + HO2 2.000E+13 0.000 17.800 SC4H9 + O2 = C-2-C4H8+ HO2 2.000E+13 0.000 17.800 !****************************************** !**** 44. C4H10 REACTIONS !****************************************** C2H5 + C2H5 = C4H10 8.000E+12 0.000 0.000 C4H10 =>NC3H7 + CH3 1.000E+17 0.000 357.600 NC3H7 + CH3 =>C4H10 2.000E+13 0.000 0.000 C4H10 + H =>PC4H9 + H2 5.630E+07 2.000 32.200 PC4H9 + H2 =>C4H10 + H 9.120E+12 0.000 60.600 C4H10 + H =>SC4H9 + H2 1.750E+07 2.000 20.900 SC4H9 + H2 =>C4H10 + H 1.540E+13 0.000 66.500 C4H10 + O =>PC4H9 + OH 1.130E+14 0.000 32.900 PC4H9 + OH =>C4H10 + O 1.480E+13 0.000 51.300 C4H10 + O =>SC4H9 + OH 5.620E+13 0.000 21.800 SC4H9 + OH =>C4H10 + O 7.350E+12 0.000 40.200 C4H10 + OH =>PC4H9 + H2O 4.130E+07 1.700 3.200 PC4H9 + H2O =>C4H10 + OH 7.170E+07 1.700 93.300 C4H10 + OH =>SC4H9 + H2O 7.230E+07 1.600 -1.000 SC4H9 + H2O =>C4H10 + OH 1.280E+08 1.600 89.100 C4H10 + HO2 =>PC4H9 + H2O2 1.140E+13 0.000 81.200 PC4H9 + H2O2 =>C4H10 + HO2 4.580E+12 0.000 41.100 C4H10 + HO2 =>SC4H9 + H2O2 6.800E+12 0.000 71.200 SC4H9 + H2O2 =>C4H10 + HO2 1.630E+12 0.000 31.000 C4H10 + CH3 =>PC4H9 + CH4 1.300E+12 0.000 48.600 PC4H9 + CH4 =>C4H10 + CH3 1.010E+13 0.000 77.700 C4H10 + CH3 =>SC4H9 + CH4 8.000E+11 0.000 39.800 SC4H9 + CH4 =>C4H10 + CH3 6.240E+12 0.000 68.900 C4H10 + O2 =>PC4H9 + HO2 2.500E+13 0.000 205.200 PC4H9 + HO2 =>C4H10 + O2 2.500E+12 0.000 -9.200 C4H10 + O2 =>SC4H9 + HO2 4.000E+13 0.000 199.300 SC4H9 + HO2 =>C4H10 + O2 4.070E+12 0.000 -15.200 C4H10 + CH3O =>PC4H9 + CH3OH 3.000E+11 0.000 29.300 PC4H9 + CH3OH =>C4H10 + CH3O 1.220E+10 0.000 209.400 C4H10 + CH3O =>SC4H9 + CH3OH 6.000E+11 0.000 29.300 SC4H9 + CH3OH =>C4H10 + CH3O 2.440E+10 0.000 209.400 !****************************************** !**** * !**** I S O - M E C H A N I S M * !**** * !****************************************** !**** !****************************************** !**** i-40. i-C4H7 Reactions !****************************************** I-C4H7 = PC3H4 + CH3 1.000E+13 0.000 213.600 !****************************************** !**** i-41. i-C4H8 Reactions !****************************************** I-C4H8 = AC3H5 + CH3 5.000E+18 -1.000 307.400 I-C4H8 = I-C4H7 + H 1.000E+17 0.000 368.500 I-C4H8 + H = I-C4H7 + H2 1.000E+13 0.000 15.900 I-C4H8 + O = I-C4H7 + OH 2.500E+05 2.600 -4.700 I-C4H8 + O = IC3H7 + HCO 7.230E+05 2.300 -4.400 I-C4H8 + OH = I-C4H7 + H2O 9.600E+12 0.000 5.200 I-C4H8 + OH = IC3H7 + CH2O 1.500E+12 0.000 0.000 I-C4H8 + CH3 = I-C4H7 + CH4 6.030E+11 0.000 37.230 !****************************************** !**** i-42a. i-C4H9 Reactions !****************************************** I-C4H9 = C3H6 + CH3 2.000E+13 0.000 125.340 I-C4H9 = I-C4H8 + H 1.000E+14 0.000 151.880 I-C4H9 + O2 = I-C4H8 + HO2 2.410E+10 0.000 0.000 !****************************************** !**** i-42b. t-C4H9 Reactions !****************************************** T-C4H9 = H + I-C4H8 8.300E+13 0.000 159.630 T-C4H9 = C3H6 + CH3 1.000E+16 0.000 193.000 T-C4H9 + O2 = I-C4H8 + HO2 6.023E+10 0.000 -13.219 T-C4H9 + T-C4H9 = I-C4H10 + I-C4H8 7.227E+16 -1.730 0.000 !****************************************** !**** i-43. i-C4H10 Reactions !****************************************** I-C4H10 = CH3 + IC3H7 1.100E+26 -2.610 377.985 I-C4H10 = T-C4H9 + H 1.000E+15 0.000 390.700 I-C4H10 = I-C4H9 + H 1.000E+15 0.000 410.400 I-C4H10 + H = T-C4H9 + H2 6.020E+05 2.400 10.810 I-C4H10 + H = I-C4H9 + H2 1.810E+06 2.540 28.270 I-C4H10 + O = T-C4H9 + OH 1.560E+05 2.500 4.660 I-C4H10 + O = I-C4H9 + OH 4.280E+05 2.500 15.250 I-C4H10 + OH = T-C4H9 + H2O 5.730E+10 0.510 0.270 I-C4H10 + OH = I-C4H9 + H2O 2.290E+08 1.530 3.240 I-C4H10 + HO2 = I-C4H9 + H2O2 3.010E+04 2.550 64.850 I-C4H10 + HO2 = T-C4H9 + H2O2 3.610E+03 2.550 44.070 I-C4H10 + CH3 = T-C4H9 + CH4 9.040E-01 3.460 19.240 I-C4H10 + CH3 = I-C4H9 + CH4 1.360E+00 3.650 29.900 I-C4H10 + O2 = I-C4H9 + HO2 4.040E+13 0.000 213.100 I-C4H10 + O2 = T-C4H9 + HO2 3.970E+13 0.000 184.080 I-C4H10 + CH3O2 = I-C4H9 + CH3O2H 3.010E+04 2.550 64.850 I-C4H10 + CH3O2 = T-C4H9 + CH3O2H 3.610E+03 2.550 44.070 !****************************************** !**** Formation Reaction OH* !****************************************** CH +O2 =CO +OH* 1.800E+11 0.0 0.0 H + O + M = OH* + M 1.500E+13 0.000 25.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of CH* !****************************************** OH* =OH 1.450E+06 0.0 0.0 OH* +O2 =OH +O2 2.100E+12 0.5 -2.02 OH* +H2O =OH +H2O 5.930E+12 0.5 -3.61 OH* +H2 =OH +H2 2.950E+12 0.5 -1.86 OH* +CO2 =OH +CO2 2.760E+12 0.5 -4.06 OH* +CO =OH +CO 3.230E+12 0.5 -3.30 OH* +CH4 =OH +CH4 3.360E+12 0.5 -2.66 OH* +OH =OH +OH 6.010E+12 0.5 -3.19 OH* +H =OH +H 1.310E+13 0.5 -0.7 OH* +AR =OH +AR 1.690E+12 0.0 17.32 !****************************************** !**** Formation Reaction CH(A) !****************************************** C2H +O2 =CO2 +CH(A) 3.200E+11 0.0 6.7 C2H +O =CO +CH(A) 2.500E+12 0.0 0.0 C2 +OH =CO +CH(A) 1.110E+13 0.0 0.0 C +H +M =CH(A) +M 3.630E+13 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Formation Reaction CH(B) !****************************************** C2H +O2 =CO2 +CH(B) 4.270E+10 0.0 6.7 C2H +O =CO +CH(B) 3.330E+11 0.0 0.0 C2 +OH =CO +CH(B) 1.480E+12 0.0 0.0 C +H +M =CH(B) +M 4.840E+12 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of CH* !****************************************** !****************************************** !**** Radiative Decay CH(A) and CH(B) !****************************************** CH(A) =>CH 1.860E+06 0.0 0.0 CH(B) =>CH 2.500E+06 0.0 0.0 !****************************************** !**** NonReactive Deactivation CH* !****************************************** !----A state CH(A) +O2 =CH +O2 2.480E+06 2.14 -7.2 CH(A) +CO2 =CH +CO2 2.400E-01 4.30 -7.1 CH(A) +CO =CH +CO 2.440E+12 0.50 0.0 CH(A) +CH4 =CH +CH4 1.730E+13 0.0 0.7 CH(A) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(A) +H =CH +H 2.010E+14 0.0 5.7 CH(A) +OH =CH +OH 7.130E+13 0.0 5.7 CH(A) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(A) +AR =CH +AR 3.130E+11 0.0 0.0 !--- B state CH(B) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(B) +H =CH +H 2.010E+14 0.0 5.7 CH(B) +OH =CH +OH 7.130E+13 0.0 5.7 CH(B) +CO =CH +CO 2.440E+12 0.50 0.0 CH(B) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(B) +O2 =CH +O2 3.900E+13 0.0 0.0 CH(B) +CO2 =CH +CO2 4.000E+13 0.0 0.0 CH(B) +CH4 =CH +CH4 1.650E+13 0.0 0.0 CH(B) +AR =CH +AR 6.600E+11 0.0 0.0 !---- CH(B) - CH(A) CH(B) =>CH(A) 5.000E+07 0.0 0.0 !****************************************** !**** Formation Reaction C2* !****************************************** 1CH2 + C = H2 + C2* 2.400E+12 0.000 0.000 C3 +O =CO +C2* 4.200E+11 0.0 0.0 !****************************************** !**** Destruction Reaction C2* !****************************************** !****************************************** !**** Radiative Decay C2* !****************************************** C2* = C2 1.000E+07 0.000 0.000 !****************************************** !**** NonReactive Deactivation C2* !****************************************** C2* + O2 = C2 + O2 4.800E+13 0.000 0.000 C2* + CO2 = C2 + CO2 4.800E+13 0.000 0.000 C2* + H2O = C2 + H2O 4.800E+13 0.000 0.000 C2* + CO = C2 + CO 4.800E+13 0.000 0.000 C2* + CH4 = C2 + CH4 4.800E+13 0.000 0.000 C2* + H2 = C2 + H2 4.800E+13 0.000 0.000 C2* + AR = C2 + AR 4.800E+13 0.000 0.000 !********** C3 Submechanism********************* ! for prediction of correct C3 species imp for C2* formation !****************************************** !**** C Reactions !****************************************** C +H2O =HCO +H 3.000E+12 0.0 0.0 C +OH =H +CO 5.000E+13 0.0 0.0 C +OH =CH +O 2.410E+14 0.0 91.0 C +CH =C2 +H 1.000E+13 0.0 0.0 C +1CH2 =C2 +H2 3.000E+12 0.0 0.0 C +3CH2 =C2 +H2 3.000E+12 0.0 0.0 !****************************************** !**** C2 Reactions !****************************************** C2H +O =C2 +OH 1.200E+13 0.0 0.0 C2H +H =C2 +H2 6.200E+13 0.0 73.00 C2 +OH =C2O +H 5.000E+13 0.0 0.0 C2 +O2 =CO +CO 9.000E+12 0.0 4.1 C2 +O =CO +C 1.000E+14 0.0 0.0 C2 +OH =CH +CO 5.000E+13 0.0 0.0 C2 +CH4 =C2H +CH3 3.000E+13 0.0 2.47 C2 +C2H2 =C2H +C2H 1.000E+14 0.0 0.0 C2 +C2H4 =C2H +C2H3 1.000E+14 0.0 0.0 C2 +C2H6 =C2H +C2H5 5.000E+13 0.0 0.0 !****************************************** !**** C2O Reactions !****************************************** C2 + O2 = C2O + O 2.000E+14 0.0 33.800 CH + CO = C2O + H 1.900E+11 0.0 0.0 C2O + O = CO + CO 4.800E+13 0.0 0.000 C2O + OH = CH + CO2 2.000E+13 0.0 0.000 !****************************************** !**** C3 Reactions !****************************************** C +C2H =C3 +H 2.000E+16 -1.0 0.0 C2 +CH =C3 +H 5.000E+13 0.0 0.0 C3 +OH =CO +C2H 8.000E+13 0.0 0.0 C3 +O2 =CO2 +C2 9.000E+11 0.0 91.5 C3 +O =CO +C2 5.000E+13 0.0 0.0 !****************************************** !**** C3H2 Reactions !****************************************** CH +C2H2 =C3H2 +H 9.368E+13 0.0 -2.09 C3H +H2 =C3H2 +H 4.000E+05 2.4 4.187 C3H2 +O =HCO +C2H 4.000E+13 0.0 0.0 C3H2 +OH =HCO +C2H2 1.000E+13 0.0 0.0 !****************************************** !**** C3H Reactions !****************************************** C3 +H2 =C3H +H 4.050E+05 2.4 92.0 CH +C2H =C3H +H 5.000E+13 0.0 0.0 C3H +O =CO +C2H 4.000E+13 0.0 0.0 C3H +OH =CO +C2H2 2.000E+13 0.0 0.0 C3H +O2 =CO +HCCO 3.000E+13 0.0 0.0 END