370 lines
25 KiB
Text
370 lines
25 KiB
Text
ELEMENTS
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H O C N
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END
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SPECIE
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C7H16 O2 N2 CO CO2
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H H2 O H2O OH
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HO2 H2O2 CH4 CH3 CH3O
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CH2 CH2O CH3O2 CH4O2 HCO HCCO CH2CO
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C7H15-1 C7H15-2 C7H15O2 C7H14O2H C7H14O2HO2
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C7KET21 C6H12 C5H11CHO C5H11CO C5H11
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C4H9 C4H C4H2 C4H3
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C3H7 C3H6 C3H5 C3H4 C3H3 C3H2
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C2H C2H2 C2H3 C2H4 C2H5 C2H6
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N2O NO N
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C3H8 CH2CHO CH3CHO CH3CO CH2OH
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END
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REACTIONS
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C7H16 + O2 = C7H15-1 + HO2 2.500E+13 0.0 48810.0! 1
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C7H16 + O2 = C7H15-2 + HO2 2.800E+14 0.0 47180.0! 2
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C7H16 + H = C7H15-1 + H2 5.600E+07 2.0 7667.0! 3
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C7H16 + H = C7H15-2 + H2 4.380E+07 2.0 4750.0! 4
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C7H16 + OH = C7H15-1 + H2O 8.600E+09 1.10 1815.0! 5
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C7H16 + OH = C7H15-2 + H2O 4.800E+09 1.30 690.5! 6
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C7H16 + HO2 = C7H15-1 + H2O2 8.000E+12 0.0 19300.0! 7
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C7H16 + HO2 = C7H15-2 + H2O2 1.000E+13 0.0 16950.0! 8
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C7H16 + CH3 = C7H15-1 + CH4 1.300E+12 0.0 1.160E+4! 9
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C7H16 + CH3 = C7H15-2 + CH4 8.000E+11 0.0 9.500E+3! 10
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C7H16 = C7H15-1 + H 3.972E+19 -0.95 1.032E+5! 11
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C7H16 = C7H15-2 + H 1.248E+21 -1.34 1.007E+5! 12
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C7H16 = C4H9 + C3H7 2.000E+16 0.0 80710.0! 13
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!
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C7H15-1 + O2 = C7H15O2 2.000E+12 0.0 0.0! 14
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C7H15-2 + O2 = C7H15O2 2.000E+12 0.0 0.0! 15
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C7H15O2 = C7H14O2H 6.000E+11 0.0 20380.0! 16
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C7H14O2H + O2 = C7H14O2HO2 2.340E+11 0.0 0.0! 17
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C7H14O2HO2 = C7KET21 + OH 2.965E+13 0.0 2.670E+4! 18
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C7KET21 = C5H11CO + CH2O + OH 1.000E+16 0.0 4.240E+4! 19
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C5H11CHO + O2 = C5H11CO + HO2 2.000E+13 0.5 4.220E+4! 20
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C5H11CHO + OH = C5H11CO + H2O 1.000E+13 0.0 0.000E+0! 21
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C5H11CHO + H = C5H11CO + H2 4.000E+13 0.0 4.200E+3! 22
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C5H11CHO + O = C5H11CO + OH 5.000E+12 0.0 1.790E+3! 23
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C5H11CHO + HO2 = C5H11CO + H2O2 2.800E+12 0.0 1.360E+4! 24
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C5H11CHO + CH3 = C5H11CO + CH4 1.700E+12 0.0 8.440E+3! 25
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C5H11CHO + CH3O2 = C5H11CO + CH4O2 1.000E+12 0.0 9.500E+3! 26
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C5H11CO = C5H11 + CO 1.000E+11 0.0 9.600E+3! 27
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C5H11 = C2H5 + C3H6 3.200E+13 0.0 28300.0! 28
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C7H15-1 = C2H4 + C5H11 2.500E+13 0.0 28810.0! 29
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C7H15-2 = CH3 + C6H12 3.000E+13 0.0 29800.0! 30
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C6H12 = C3H7 + C3H5 1.000E+16 0.0 68000.0! 31
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C7H15-2 = C4H9 + C3H6 1.200E+13 0.0 29600.0! 32
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C7H15-1 = C7H15-2 2.000E+11 0.0 18100.0! 33
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C4H9 = C3H6 + CH3 2.232E+17 -1.40 30830.0! 34
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C4H9 = C2H5 + C2H4 2.500E+13 0.0 28810.0! 35
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C3H7 = C2H4 + CH3 9.600E+13 0.0 30950.0! 36
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C3H7 = C3H6 + H 1.250E+14 0.0 36900.0! 37
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C3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 4980.0! 38
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C3H6 = C2H3 + CH3 6.150E+15 0.0 85500.0! 39 ! 3.15
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C3H6 + H = C3H5 + H2 5.000E+12 0.0 1500.0! 40
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C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.0 8480.0! 41
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C3H6 + O2 = C3H5 + HO2 4.000E+12 0.0 39900.0! 42
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C3H6 + OH = CH3CHO + CH3 3.500E+11 0.0 0.0! 43
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C3H5 = C3H4 + H 4.000E+13 0.0 69760.0! 44
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C3H5 + H = C3H4 + H2 1.000E+13 0.0 0.0! 45
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C3H5 + O2 = C3H4 + HO2 6.000E+11 0.0 10000.0! 46
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C3H4 + OH = C2H3 + CH2O 1.000E+12 0.0 0.0! 47
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C3H4 + OH = C2H4 + HCO 1.000E+12 0.0 0.0! 48
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C3H4 + O2 = C3H3 + HO2 4.000E+13 0.0 39160.0! 49
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!
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C2H5 + O = CH3CHO + H 5.300E+13 0.0 0.0! 50
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C2H4 + HO2 = CH3CHO + OH 2.200E+13 0.0 17200.0! 51
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C2H4 + CH3O = CH3CHO + CH3 3.000E+13 0.0 14500.0! 52
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C2H4 + CH3O2 = CH3CHO + CH3O 7.000E+13 0.0 14500.0! 53
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!C2H3 + OH = CH3CHO 3.000E+13 0.0 0.0!
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CH3CHO = CH3 + HCO 7.080E+15 0.00 81760. ! 54
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!CH3CHO = CH3CO + H 5.000E+14 0.00 87860. !
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CH3CO + M = CH3 + CO + M 1.800E+16 0.00 1.44E+4! 55
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CH3CHO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. ! 56
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CH3CHO + H = CH3CO + H2 4.100E+13 0.00 4200. ! 57
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CH3CHO + OH = CH3CO + H2O 1.000E+13 0.00 0. ! 58
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CH3CHO + O = CH3CO + OH 5.800E+12 0.00 1790. ! 59
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CH3CHO + CH3 = CH3CO + CH4 1.700E+12 0.0 8440.0! 60
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CH3CHO + CH2 = CH3CO + CH3 1.660E+12 0.0 3510. ! 61
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CH3CHO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. ! 62
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CH3CHO + CH3O2 = CH3CO + CH4O2 1.150E+11 0.0 10000.0! 63
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CH3CO + O = CH3 + CO2 1.000E+13 0.00 0. ! 64
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CH3CO + H = CH3 + HCO 1.000E+14 0.0 0. ! 65
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CH3CO + OH = CH3 + CO + OH 3.000E+13 0.0 0. ! 66
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CH3CO + HO2 = CH3 + CO2 + OH 3.000E+13 0.0 0. ! 67
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CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. ! 68
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!
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CH3O + CO = CH3 + CO2 1.570E+14 0.00 11800. ! 69
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CH3O + H = CH2O + H2 2.000E+13 0.00 0. ! 70
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CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. ! 71
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CH3O + O = CH2O + OH 1.000E+13 0.00 0. ! 72
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CH3O + O2 = CH2O + HO2 1.200E+11 0.00 2600. ! 73
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CH3O (+M) = CH2O + H (+M) 2.000E+13 0.00 27420.0! 74
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LOW /2.344E+25 -2.7 3.060E+04/
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CH3 + HO2 = CH3O + OH 4.300E+13 0.00 0. ! 75
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CH3 + O2 = CH3O + O 3.670E+13 0.00 30000. ! 76
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CH3 + O2 = CH2O + OH 4.800E+10 0.00 9000. ! 77 4.8 9000
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CH3 + O2 = CH3O2 3.020E+59 -15.0 17204. ! 78 3.02
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!
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CH3O2 + HO2 = CH4O2 + O2 4.630E+11 0.0 -2583. ! 79
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CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. ! 80
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CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. ! 81 2.410E+13
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CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. ! 82
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CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. ! 83
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CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. ! 84
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CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. ! 85
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CH3O2 + CH3O2 = CH3O + CH3O + O2 2.800E+11 0.0 -780. ! 86 11
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CH3O2 + H2O2 = CH4O2 + HO2 2.400E+12 0.0 10000. ! 87
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CH4O2 = CH3O + OH 3.000E+16 0.0 42920. ! 88 6.000E+16
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CH3O2 + C2H4 = C2H3 + CH4O2 7.100E+11 0.0 17110. ! 89
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CH4O2 + OH = CH3O2 + H2O 1.000E+13 0.0 -258. ! 90 ! 8.2
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CH4O2 + O = CH3O2 + OH 2.000E+13 0.0 4750. ! 91
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CH3 + O = CH2O + H 8.000E+13 0.00 0. ! 92
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CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. ! 93
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CH3 + OH = CH2O + H2 4.000E+12 0.00 0. ! 94
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CH3O + H = CH3 + OH 1.000E+14 0.00 0. ! 95
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CO + O + M = CO2 + M 6.170E+14 0.00 3000. ! 96
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CO + OH = CO2 + H 3.510E+07 1.30 -758. ! 97
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CO + O2 = CO2 + O 1.600E+13 0.00 41000. ! 98
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HO2 + CO = CO2 + OH 5.800E+13 0.00 22930. ! 99
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!
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H2 + O2 = OH + OH 1.700E+13 0.00 47780. !100
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H2 + OH = H2O + H 1.170E+09 1.30 3626. !101
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O + OH = O2 + H 4.000E+14 -0.50 0. !102
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O + H2 = OH + H 5.060E+04 2.67 6290. !103
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H + HO2 = O + H2O 3.100E+10 0.00 3590. !104
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O + OH + M = HO2 + M 1.000E+16 0.00 0. !105
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H2O/6.0/ CO2/5.0/ H2/3.3/ CO/2.0/ N2/0.70/
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H + O2 + M = HO2 + M 2.800E+18 -.86 0.0!106
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O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/0.0/
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H + O2 + O2 = HO2 + O2 2.080E+19 -1.24 0.0!107
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H + O2 + H2O = HO2 + H2O 11.26E+18 -.76 0.0!108
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H + O2 + N2 = HO2 + N2 2.600E+19 -1.24 0.0!109
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OH + HO2 = H2O + O2 7.500E+12 0.00 0. !110
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H + HO2 = OH + OH 1.700E+14 0.0 875. !111
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O + HO2 = O2 + OH 1.400E+13 0.00 1073. !112
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OH + OH = O + H2O 6.000E+08 1.30 0. !113
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H + H + M = H2 + M 1.000E+18 -1.00 0. !114
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H2/0./ H2O/0./ CO2/0./
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H + H + H2 = H2 + H2 9.200E+16 -0.60 0. !115
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H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. !116
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H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. !117
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H + OH + M = H2O + M 1.600E+22 -2.00 0. !118
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H + O + M = OH + M 6.200E+16 -0.60 0. !119
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O + O + M = O2 + M 1.890E+13 0.00 -1788. !120
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H + HO2 = H2 + O2 1.250E+13 0.00 0. !121
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HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. !122
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OH + OH (+M) = H2O2 (+M) 7.600E+13 -.37 0. !123
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LOW / 4.300E+18 -.900 -1700.00/
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TROE/ .7346 94.00 1756.00 5182.00 /
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H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.70/
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H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. !124
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H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. !125
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H2O2 + H = H2O + OH 1.000E+13 0.00 3590. !126
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H2O2 + O = H2O + O2 8.400E+11 0.00 4260. !127
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H2O2 + O = OH + HO2 2.000E+13 0.00 5900. !128
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H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. !129
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!
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CO2 + N = NO + CO 1.900E+11 0.00 3400. !130
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N2O + O = N2 + O2 1.400E+12 0.00 10810. !131
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N2O + O = NO + NO 2.900E+13 0.00 23150. !132
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N2O + H = N2 + OH 4.400E+14 0.00 18880. !133
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N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !134
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N2O + M = N2 + O + M 1.300E+11 0.00 59620. !135
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N + NO = N2 + O 3.270E+12 0.30 0. !136
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N + O2 = NO + O 6.400E+09 1.00 6280. !137
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N + OH = NO + H 7.333E+13 0.00 1120. !138
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!
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CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. !139
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CH2O + O = HCO + OH 4.100E+11 0.57 2760. !140 4.1
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CH2O + H = HCO + H2 2.190E+08 1.80 3000. !141
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CH2O + OH = HCO + H2O 2.430E+10 1.18 -447. !142
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CH2O + HO2 = HCO + H2O2 3.000E+12 0.00 8000. !143
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CH2O + M = CO + H2 + M 6.250E+15 0.00 69540. !144
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CH2O + M = HCO + H + M 3.300E+16 0.00 81000. !145
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!H2 + CO = CH2O 4.300E+07 1.50 79600. !
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HCO + HCO = CH2O + CO 3.010E+13 0.00 0. !146
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HCO + OH = H2O + CO 1.000E+14 0.00 0. !147
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HCO + H = H2 + CO 1.190E+13 0.30 0. !148
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HCO + O = OH + CO 3.000E+13 0.00 0. !149
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HCO + O = H + CO2 3.000E+13 0.00 0. !150
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HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. !151
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HCO + M = H + CO + M 1.870E+17 -1.00 17000. !152
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!HCO + H + M = CH2O + M 1.000E+12 0.48 -260. !
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HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0. !153
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CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. !154
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!CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. !
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CH4 + H = CH3 + H2 6.600E+08 1.60 10840. !155
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CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. !156
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CH4 + O = CH3 + OH 1.020E+09 1.50 8604. !157
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CH4 + HO2 = CH3 + H2O2 1.000E+13 0.00 18700. !158
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CH4 + CH2 = CH3 + CH3 4.000E+12 0.00 -570. !159
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CH3 + CH2O = CH4 + HCO 5.500E+03 2.80 6000. !160
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CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. !161
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CH3 + H = CH4 1.900E+36 -7.00 9050. !162
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CH3 + H = CH2 + H2 9.000E+13 0.00 15100. !163
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CH3 + CH3O = CH4 + CH2O 3.300E+14 0.00 0. !164 3.3
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!CH3 + CH3 = C2H6 2.700D+53 -12.0 19400. !
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CH3 + CH3 (+M) = C2H6 (+M) 2.120E+16 -0.97 620. !165
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LOW / 1.770E+50 -9.670 6220.00/
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TROE/ 0.5325 151.00 1038.00 4970.00 /
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H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ N2/0.7/
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CH3 + CH3 = C2H5 + H 4.990E+12 .100 10600. !166
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!CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. !
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CH2 + OH = CH2O + H 2.500E+13 0.00 0. !167
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CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. !168
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CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. !169
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CH2 + O2 = CO + H2O 2.000E+10 0.00 -1000. !170
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CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. !171
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CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. !172
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CH2 + O2 = CO + OH + H 8.600E+10 0.00 -500. !173
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CH2 + CH2 = C2H2 + H2 1.200E+13 0.0 800. !174
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CH2 + CH2 = C2H2 + H + H 1.200E+14 0.0 800. !175
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CH2 + CO2 = CH2O + CO 1.000E+11 0.00 1000. !176
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CH3 + HCO = CH2O + CH2 3.000E+13 0.00 0. !177
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CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. !178
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CH3 + CH3 = C2H4 + H2 1.000E+15 0.00 31000. !179
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CH3 + CH2 = C2H4 + H 3.000E+13 0.00 -570. !180
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C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. !181
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C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. !182
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C2H4 + O = CH2O + CH2 3.000E+04 1.88 180. !183
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C2H4 + O = C2H3 + OH 1.510E+07 1.91 3790. !184
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C2H4 + OH = CH2O + CH3 6.000E+13 0.0 960. !185 ! 13
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C2H4 + HO2 = C2H3 + H2O2 7.100E+11 0.0 17110. !186
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C2H4 + OH = C2H3 + H2O 6.020E+13 0.00 5955. !187 ! 6.02 5955
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C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. !188
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C2H4 + M = C2H3 + H + M 2.600E+17 0.0 96570. !189
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C2H4 + H = C2H5 2.600E+43 -9.25 52580. !190
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C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. !191
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C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200. !192
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C2H4 + O2 = C2H3 + HO2 4.200E+14 0.00 57590. !193 ! 14
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C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700. !194 ! 14
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C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. !195
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C2H2 + O2 = HCO + HCO 4.000E+12 0.00 28000. !196 2.0
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C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. !197
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C2H2 + H + M = C2H3 + M 5.540E+12 0.00 2410. !198
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C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. !199
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C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. !200
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C2H3 + OH = C2H2 + H2O 3.000E+13 0.00 0. !201
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C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. !202
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C2H3 + HCO = C2H4 + CO 6.034E+13 0.0 0. !203
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C2H3 + C2H3 = C2H2 + C2H4 1.450E+13 0.0 0. !204
|
|
C2H3 + O = C2H2 + OH 1.000E+13 0.0 0. !205
|
|
C2H2 + OH = CH3 + CO 4.830E-04 4.00 -2000. !206
|
|
C2H2 + CH2 = C3H3 + H 1.200E+13 0.0 6620. !207
|
|
C3H3 + OH = C3H2 + H2O 1.000E+13 0.0 0. !208
|
|
C3H3 + O = CH2O + C2H 1.000E+13 0.0 0. !209
|
|
C2H3 = C2H2 + H 4.600E+40 -8.80 46200. !210
|
|
!
|
|
C2H2 = C2H + H 2.373E+32 -5.28 130688. !211
|
|
C2H + O2 = HCO + CO 5.000E+13 0.00 1500. !212
|
|
C2H + H2 = H + C2H2 4.900E+05 2.50 560.0 !213
|
|
C2H2 + O = C2H + OH 4.600E+19 -1.41 28950.0 !214
|
|
C2H2 + OH = C2H + H2O 3.370E+07 2.00 14000.0 !215
|
|
C2H2 + C2H = C4H2 + H 9.600E+13 0.00 0.0 !216
|
|
C3H4 + O = C2H3 + HCO 3.200E+12 0.00 2.01E+3!217
|
|
C3H4 + O = C2H4 + CO 3.200E+12 0.00 2.01E+3!218
|
|
C3H4 + O = HCCO + CH3 6.300E+12 0.00 2.01E+3!219
|
|
!
|
|
! Reactions of C4H and C4H2
|
|
!
|
|
C4H + H2 = H + C4H2 4.900E+05 2.5 560.0 !220
|
|
C4H2 + OH = C4H + H2O 3.370E+07 2.0 14000.0 !221
|
|
C4H2 + O = C3H2 + CO 2.700E+13 0.0 1720.0 !222 Wellman
|
|
C3H2 + O = C2H2 + CO 6.800E+13 0.0 0.0 !223
|
|
C3H2 + OH = HCO + C2H2 6.800E+13 0.0 0.0 !224
|
|
C2H2 + C2H = C4H3 4.500E+37 -7.68 7100.0 !225
|
|
C3H2 + CH2 = C4H3 + H 5.000E+13 0.0 0.0 !226
|
|
C4H2 + H = C4H3 1.100E+42 -8.72 15300.0 !227
|
|
C4H3 + H = C2H2 + C2H2 6.300E+25 -3.34 10014.0 !228
|
|
C4H3 + H = C4H2 + H2 1.500E+13 0.00 0.0 !229
|
|
C4H3 + OH = C4H2 + H2O 2.500E+12 0.00 0.0 !230
|
|
!
|
|
C2H2 + HCCO = C3H3 + CO 1.000E+11 0.000 3000.0 !231 Miller-Bowman
|
|
C3H2 + O2 = HCCO + CO + H 5.000E+13 0.000 0.0 !232 Miller-Melius
|
|
HCCO+O = H+CO+CO 1.000E+14 0.000 0.0 !233
|
|
HCCO+O2 = OH+2CO 3.200E+12 0.000 854.0 !234
|
|
HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.0 !235
|
|
HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.0 !236
|
|
C2H+OH = H+HCCO 2.000E+13 0.000 0.0 !237
|
|
CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.0 !238
|
|
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/ N2/0.7/
|
|
C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.0 !239
|
|
CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.0 !240
|
|
CH2CO+H = CH3+CO 1.130E+13 0.000 3428.0 !241
|
|
CH2CO+O = HCCO+OH 5.000E+13 0.000 8000.0 !242
|
|
CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.0 !243
|
|
CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.0 !244
|
|
C2H3+O = CH2CO+H 3.000E+13 0.000 0.0 !245
|
|
C3H3 + O2 = CH2CO + HCO 3.000E+10 0.0 2878.0 !246 Gutman
|
|
C4H3 + O2 = HCCO + CH2CO 7.860E+16 -1.80 0.0 !247 Gutman
|
|
!C4H3 + C2H2 = A1- 1.900E+63 -15.25 30600.0 !
|
|
!A1 + H = A1- + H2 2.500E+14 0.0 16000. ! Kiefer
|
|
!A1 + OH = A1- + H2O 1.600E+08 1.42 1450. ! CEC
|
|
!A1- + H (+M) = A1 (+M) 1.000E+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/
|
|
! soot formation
|
|
!C3H3 + C3H3 = A1 2.000E+10 0.0 0.0 !
|
|
!A1 = 6C(S)+3H2 2.000E+10 0.0 0.0 !
|
|
!C4H2 = 4C(S)+H2 2.000E+10 0.0 0.0 !
|
|
!C(S)+C2H2=>3C(S)+H2 2.000E+10 0.0 0.0 !
|
|
!C2H2 = 2C(S)+H2 2.000E+10 0.0 0.0 !
|
|
!
|
|
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00!248
|
|
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00!249
|
|
LOW / 1.270E+32 -4.820 6530.00/
|
|
TROE/ .7187 103.00 1291.00 4160.00 /
|
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.7/
|
|
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00!250
|
|
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00!251
|
|
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00!252
|
|
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00!253
|
|
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00!254
|
|
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00!255
|
|
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00!256
|
|
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00!257
|
|
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00!258
|
|
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00!259
|
|
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00!260
|
|
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00!261
|
|
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00!262
|
|
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00!263
|
|
LOW/ 1.012E+42 -7.63 3854.0/
|
|
TROE/ 0.465 201.0 1773.0 5333.0 /
|
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/ .70/
|
|
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00!264
|
|
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00!265
|
|
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00!266
|
|
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00!267
|
|
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00!268
|
|
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00!269
|
|
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00!270
|
|
!
|
|
C3H8(+M)=C2H5+CH3(+M) 9.90E+22 -1.6 84429.0 !271 Tsang 1988
|
|
LOW / 2.237E+27 -2.88 67448.0 / ! Al-Alami 1983
|
|
TROE /1.0 1.0E-15 1500.0 1.0E+15/
|
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/ .70/ C3H8/4.0/
|
|
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00!272
|
|
H+C3H8<=>C3H7+H2 1.020E+06 2.340 6756.00!273
|
|
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00!274
|
|
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00!275
|
|
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00!276
|
|
C3H8+C2H5=C3H7+C2H6 9.000E-01 3.650 9140.00!277
|
|
C3H8+C2H3=C3H7+C2H4 6.000E+02 3.300 10502.00!278
|
|
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00!279
|
|
LOW/ 3.00E+63 -14.6 18170./
|
|
TROE/ .1894 277.0 8748.0 7891.0 /
|
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.70/ C3H8/4.0/
|
|
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00!280
|
|
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00!281
|
|
LOW/ 4.420E+61 -13.545 11357.0/
|
|
TROE/ .315 369.0 3285.0 6667.0 /
|
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ N2/0.70/
|
|
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00!282
|
|
CH2+C3H8=CH3+C3H7 1.500E+0 3.460 7470.00!283
|
|
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00!284
|
|
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00!285
|
|
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00!286
|
|
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00!287
|
|
C3H7+CH3 <=> CH4+C3H6 1.100E+13 0.000 0.0 !288 TS3
|
|
C3H6+C2H5=C3H5+C2H6 2.230E+00 3.500 6640.0 !289
|
|
C3H6+O = CH3+CH3CO 6.800E+04 2.560 -1.13E+3!290
|
|
END
|