#MECHANISM MODIFIED let allowed atoms be H, O, C, N, AR. let additional species be N2, AR. let temperature exponent be n_k. let order of reaction be n. let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ]. let units for E be [ kJ / mole ]. #P Hydrogen-Oxygen Chain #PRef: rightley:1997:co 1f: H + O2 -> OH + O { a = 3.52e16 n =-0.7 E = 71.42 } 2f: H2 + O -> OH + H { a = 5.06e04 n = 2.67 E = 26.32 } 3f: H2 + OH -> H2O + H { a = 1.17e09 n = 1.3 E = 15.21 } 4f: H2O + O -> OH + OH { a = 7.60e00 n = 3.84 E = 53.47 } #PRef: yetter:1991:cst,balakrishnan:1994:jpp a5f: H + O + M2 -> OH + M2 { a = 6.20e16 n = -0.6 E = 0.0} #PRef: smooke:1991:reduced,balakrishnan:1994:jpp a6f: H2 + O2 -> OH + OH { a = 1.7e13 n = 0.0 E = 200.05} #P Direct Recombination #PRef: rightley:1997:co 5f: H + H + M1 -> H2 + M1 { a = 7.20e17 n =-1.0 E = 0 } #PRef: jli:2004:intjchemkin 6f: H + OH + M2 -> H2O + M2 { a = 3.80e22 n =-2.0 E = 0 } #PRef: rightley:1997:co 7f: O + O + M2 -> O2 + M2 { a = 6.17e15 n =-0.5 E = 0 } #P Hydroperoxyl Formation and Consumption #PRef: petersen:1999:ramec 8f: H + O2 + M6 -> HO2 + M6 { a = 2.60e19 n =-1.2 E = 0.0 ai = 4.65e12 ni = 0.44 Ei = 0.0 fca = 1.0 fcta = 345.0 fcb = 0.0 fctb = 1.0 fcc = 1.0 fctc = 345.0 } #PRef: smooke:1991:reduced,balakrishnan:1994:jpp a11f: O + OH + M -> HO2 + M { a = 1.00e16 n = 0.0 E = 0.0 } #PRef: jli:2004:intjchemkin 9f: HO2 + H -> OH + OH { a = 7.08e13 n = 0. E = 1.255 } #PRef: rightley:1997:co 10f: HO2 + H -> H2 + O2 { a = 4.28e13 n = 0. E = 5.9 } 11f: HO2 + H -> H2O + O { a = 3.10e13 n = 0. E = 7.2 } 12f: HO2 + O -> OH + O2 { a = 2.00e13 n = 0. E = 0. } 13f: HO2 + OH -> H2O + O2 { a = 2.89e13 n = 0. E = -2.08 } #P Hydrogen Peroxide Formation and Consumption #PRef: petersen:1999:ramec #P Change due to new OH thermodata 14f: OH + OH + M7 -> H2O2 + M7 { a = 1.34e17 n =-0.584 E = -9.6 ai = 7.4e13 ni=-0.37 Ei = 0.0 fca = .265 fcta = 94.0 fcb = 0.735 fctb = 1756.0 fcc = 1.0 fctc = 5182.0 } # fc = 0.265*exp(-T/94.0)+0.735*exp(-T/1756.0) + exp(-5182.0/T);} #PRef: rightley:1997:co 15f: HO2 + HO2 -> H2O2 + O2 { a = 3.02E12 n = 0. E = 5.8 } 16f: H2O2 + H -> HO2 + H2 { a = 4.79E13 n = 0. E = 33.3 } 17f: H2O2 + H -> H2O + OH { a = 1.00E13 n = 0. E = 15. } 18f: H2O2 + OH -> H2O + HO2 { a = 7.08E12 n = 0. E = 6.0 } 19f: H2O2 + O -> HO2 + OH { a = 9.63E06 n = 2. E = 16.7 } #P Conversion of CO to CO2 #PRef: rightley:1997:co 20f: CO + OH -> CO2 + H { a = 4.40e06 n = 1.5 E = -3.1 } 21f: CO + HO2 -> CO2 + OH { a = 6.03e13 n = 0 E = 96.0 } #PRef: lindstedt:1997:acetylene 22f: HCO + M4 -> CO + H + M4 { a = 1.86e17 n =-1.0 E = 71.13 } #PRef: rightley:1997:co 23f: HCO + H -> CO + H2 { a = 1.00e14 n = 0 E = 0 } 24f: HCO + O -> CO + OH { a = 3.00e13 n = 0 E = 0 } 25f: HCO + O -> CO2 + H { a = 3.00e13 n = 0 E = 0 } 26f: HCO + OH -> CO + H2O { a = 5.02e13 n = 0 E = 0 } 27f: HCO + O2 -> CO + HO2 { a = 3.000E+12 n = 0.000 E = 0.000 } #P CH2O reactions #PRef: rightley:1997:co 28f: CH2O + M1 -> HCO + H + M1 { a = 6.26e16 n = 0 E = 326.0 } 29f: CH2O + H -> HCO + H2 { a = 1.26e08 n = 1.62 E = 9.06 } 30f: CH2O + O -> HCO + OH { a = 3.50e13 n = 0. E = 14.7 } 31f: CH2O + OH -> HCO + H2O { a = 3.90e10 n = 0.89 E = 1.7 } #P CH4 Consumption #PRef: hewson:1999:methane 32f: CH4 + H -> H2 + CH3 { a = 1.30e04 n = 3.0 E = 33.63 } 33f: CH4 + OH -> H2O + CH3 { a = 1.60e07 n = 1.83 E = 11.64 } #PRef: frenklach:1992:pecs 34f: CH4 + O -> CH3 + OH { a = 1.90e09 n = 1.44 E = 36.3 } #PRef: lindstedt:1997:acetylene, li:2000:methaneign 35f: CH4 + O2 -> CH3 + HO2 { a = 3.980E+13 n = 0.000 E = 238.030 } 36f: CH4 + HO2 -> CH3 + H2O2 { a = 9.030E+12 n = 0.000 E = 103.100 } #P CH3 reactions #PRef: frenklach:1992:pecs 37f: CH3 + H -> T-CH2 + H2 { a = 1.80e14 n = 0 E = 63.2 } 38f: CH3 + H -> S-CH2 + H2 { a = 1.55e14 n = 0 E = 56.4 } #PRef: li:1999:noxmethane 39f: CH3 + OH -> S-CH2 + H2O { a = 1.00e13 n = 0 E = 10.47 } #PRef: frenklach:1992:pecs 40f: CH3 + O -> CH2O + H { a = 8.43e13 n = 0 E = 0 } #PRef: baulch:1992:physchem 41f: CH3 + T-CH2 -> C2H4 + H { a = 4.22e13 n = 0 E = 0 } #PRef: frenklach:1992:pecs #P modification: preexponential 'a' has been changed to improve ignition-time calculations 42f: CH3 + HO2 -> CH3O + OH { a = 5.00E12 n = 0 E = 0 } #PRef: baulch:1992:physchem 43f: CH3 + O2 -> CH2O + OH { a = 3.30e11 n = 0.0 E = 37.41 } 44f: CH3 + O2 -> CH3O + O { a = 1.33e14 n = 0 E = 131.4 } #PRef: hidaka:1990:intjchemkin 45f: CH3 + CH3 -> C2H4 + H2 { a = 1.00e14 n = 0 E = 133.9 } #PRef: lim:1994:25th 46f: CH3 + CH3 -> C2H5 + H { a = 3.16e13 n = 0 E = 61.5 } #PRef: baulch:1994:candf 47f: CH3 + H +M-> CH4+M { ai= 2.11e14 ni= 0 Ei= 0.0 a = 6.26e23 n =-1.8 E = 0.0 fca = .63 fcta = 3315.0 fcb = 0.37 fctb =61.0 fcc = 0.0 fctc = 1000.0 } # fc = 0.63*exp(-T/3315.0) + 0.37*exp(-T/61.0); } #PRef: hewson:1999:methane 48f: CH3 + CH3+M -> C2H6+M { ai= 1.81E13 ni =0 Ei= 0 a = 1.27E41 n =-7.00 E = 11.56 fca = 0.38 fcta = 73.0 fcb = 0.62 fctb = 1180.0 fcc = 0.0 fctc = 1000.0 } # fc = 0.38 * exp ( -T / 73.0) + 0.62 * exp ( -T / 1180.0 );} #P S-CH2 reactions #PRef: frenklach:1992:pecs 49f: S-CH2 + OH -> CH2O + H { a = 3.00e13 n = 0 E = 0 } 50f: S-CH2 + O2 -> CO + OH + H { a = 3.13e13 n = 0 E = 0 } #PRef: leung:1995:candf 51f: S-CH2 + CO2 -> CO + CH2O { a = 3.00e12 n = 0 E = 0 } #PRef: frenklach:1992:pecs 52f: S-CH2 + M5 -> T-CH2 + M5 { a = 6.00e12 n = 0 E = 0 } #P T-CH2 reactions #PRef: baulch:1992:physchem 53f: T-CH2 + H -> CH + H2 { a = 6.02e12 n = 0 E = -7.48 } #PRef: frenklach:1992:pecs 54f: T-CH2 + OH -> CH2O + H { a = 2.50e13 n = 0 E = 0 } 55f: T-CH2 + OH -> CH + H2O { a = 1.13e07 n = 2.0 E = 12.55 } #PRef: frank:1986:21stsymp 56f: T-CH2 + O -> CO + H + H { a = 8.00e13 n = 0 E = 0 } 57f: T-CH2 + O -> CO + H2 { a = 4.00e13 n = 0 E = 0 } #PRef: leung:1995:candf 58f: T-CH2 + O2 -> CO2 + H2 { a = 2.63e12 n = 0 E = 6.24 } 59f: T-CH2 + O2 -> CO + OH + H { a = 6.58e12 n = 0 E = 6.24 } #PRef: frenklach:1992:pecs 60f: T-CH2 + T-CH2 -> C2H2 + H + H { a = 1.00e14 n = 0 E = 0 } #PRef: peters:1993:redmech 61f: CH + O -> CO + H { a = 4.00e13 n = 0 E = 0 } #PRef: markus:1996:intjchemkin 62f: CH + O2 -> HCO + O { a = 1.77e11 n = 0.76 E = -2.00 } #PRef: leung:1995:candf 63f: CH + H2O -> CH2O + H { a = 1.17e15 n =-0.75 E = 0 } #PRef: markus:1996:intjchemkin 64f: CH + CO2 -> HCO + CO { a = 4.80e01 n = 3.22 E = -13.50 } #P CH3O reactions #PRef: li:1998:27thsymp 70f: CH3O + H -> CH2O + H2 { a = 2.00e13 n = 0 E = 0 } 71f: CH3O + H -> S-CH2 + H2O { a = 1.60e13 n = 0 E = 0 } 72f: CH3O + OH -> CH2O + H2O { a = 5.00e12 n = 0 E = 0 } 73f: CH3O + O -> OH + CH2O { a = 1.00e13 n = 0 E = 0 } 74f: CH3O + O2 -> CH2O + HO2 { a = 4.28e-13 n = 7.6 E = -14.8 } 75f: CH3O + M -> CH2O + H + M { a = 1.00e13 n = 0 E = 56.5 } #P C2H6 reactions #PRef: frenklach:1992:pecs 77f: C2H6 + H -> C2H5 + H2 { a = 5.40e02 n = 3.5 E = 21.8 } 78f: C2H6 + O -> C2H5 + OH { a = 1.40e00 n = 4.3 E = 11.6 } 79f: C2H6 + OH -> C2H5 + H2O { a = 2.20e07 n = 1.9 E = 4.7 } 80f: C2H6 + CH3 -> C2H5 + CH4 { a = 5.50e-1 n = 4.0 E = 34.7 } #PRef: hewson:1999:methane 81f: C2H6 +M-> C2H5 + H+M { ai= 8.85e20 ni=-1.23 Ei= 427.7 a = 4.90e42 n =-6.43 E = 448.40 fca = 0.16 fcta = 125.0 fcb = 0.84 fctb = 2219.0 fcc = 1.0 fctc = 6882.0 } # fc = 0.16 * exp(-T/125.0) + 0.84 * exp( -T/2219.0) + exp( -6882.0/T);} # Hewson's rate is from GRI 2.11 #P C2H5 reactions #PRef: frenklach:1992:pecs 82f: C2H5 + H -> C2H4 + H2 { a = 3.00e13 n = 0 E = 0. } 83f: C2H5 + O -> C2H4 + OH { a = 3.06e13 n = 0 E = 0. } 84f: C2H5 + O -> CH3 + CH2O { a = 4.24e13 n = 0 E = 0. } 85f: C2H5 + O2 -> C2H4 + HO2 { a = 2e12 n = 0 E = 20.9 } #PRef: feng:1993:c2h5 86f: C2H5 -> C2H4 + H { ai = 1.11e10 ni = 1.037 Ei = 153.84 a = 3.99e33 n = -4.99 E = 167.36 fca = 0.832 fcta = 1203.0 fcb = 0.168 fctb = 1e-30 fcc = 0.0 fctc = 1000.0 } # fc = 0.832 * exp(-T/1203.0) + 0.168 * exp(-T/1e-30);} #P C2H4 reactions #PRef: bhargava:1998:candf 87f: C2H4 + H -> C2H3 + H2 { a = 4.49e7 n = 2.12 E = 55.9 } 88f: C2H4 + OH -> C2H3 + H2O { a = 5.53e05 n = 2.31 E = 12.4 } #PRef: baulch:1992:physchem 89f: C2H4 + O -> CH3 + HCO { a = 2.25e6 n = 2.08 E = 0.0 } 90f: C2H4 + O -> CH2CHO + H { a = 1.21e06 n = 2.08 E = 0.0 } #PRef: hidaka:1999:ethylene 91f: C2H4 + C2H4 -> C2H3 + C2H5 { a = 5.010E+14 n = 0.000 E = 270.705 } #PRef: marinov:1995:ethylene 92f: C2H4 + O2 -> C2H3 + HO2 { a = 4.220E+13 n = 0.000 E = 241.095 } #PRef: baulch:1992:physchem 93f: C2H4 + HO2 -> C2H4O + OH { a = 2.23E+12 n = 0.000 E = 71.92 } s93f: C2H4O + HO2 ->CH3 + CO + H2O2 { a = 4.00E+12 n = 0.00 E = 71.16} #PRef: baulch:1994:candf 94f: C2H4 + M -> C2H3 + H + M { a = 2.600E+17 n = 0.000 E = 404.041 } 95f: C2H4 + M -> C2H2 + H2 + M { a = 3.500E+16 n = 0.000 E = 299.290 } #P C2H3 reactions #PRef: baulch:1994:candf 96f: C2H3 + H -> C2H2 + H2 { a = 1.21e13 n = 0 E = 0. } #PRef: varatharajan:2001:acetylene 97f: C2H3 + M -> C2H2 + H + M { ai = 6.38e9 ni = 1 Ei = 157.43 a = 1.51e14 n = 0.1 E = 136.76 fca = 0.7 fcta = 1e+30 fcb = 0.3 fctb = 1e-15 fcc = 0.0 fctc = 1000.0 } #PRef: marinov:1998:pitz 98f: C2H3 + O2 -> CH2O + HCO {a = 1.7e29 n = -5.312 E = 27.209} #PRef: varatharajan:2001:acetylene, marinov:1998:pitz 99f: C2H3 + O2 -> CH2CHO + O {a = 7.0e14 n = -0.611 E = 22.018} #PRef: varatharajan:2001:acetylene, marinov:1998:pitz 100f: C2H3 + O2 -> C2H2 + HO2 {a=5.19e15 n = -1.26 E = 13.86 } #P CH2CHO reactions #PRef: marinov:1995:ethylene 101f: CH2CHO -> CH2CO + H { a = 1.047e37 n = -7.189 E = 185.52 } #P C2H2 reactions #PRef: frank:1986:21stsymp 102f: C2H2 + O -> HCCO + H { a = 4.00e14 n = 0 E = 44.6 } 103f: C2H2 + O -> T-CH2 + CO { a = 1.60e14 n = 0 E = 41.4 } #PRef: laskin:1999:initiation 104f: C2H2 + O2 -> CH2O + CO { a= 4.6e15 n = -0.54 E = 188.0 } #PRef: lindstedt:1997:acetylene, waly:2001:natgas 105f: C2H2 + OH -> CH2CO + H { a = 1.90e07 n = 1.7 E = 4.18 } 106f: C2H2 + OH -> C2H + H2O { a = 3.37e07 n = 2.0 E = 58.58 } #P CH2CO reactions #P DE rate New 107f: CH2CO + H -> CH3 + CO { a = 1.5e09 n = 1.43 E = 11.25 } #PRef: lindstedt:1997:acetylene, waly:2001:natgas 108f: CH2CO + O -> T-CH2 + CO2 { a = 2.00e13 n = 0.0 E = 9.60 } 109f: CH2CO + O -> HCCO + OH { a = 1.00e13 n = 0.0 E = 8.37 } 111f: CH2CO + CH3 -> C2H5 + CO { a = 9.00e10 n = 0.0 E = 0.00 } #P HCCO reactions #PRef: frank:1986:21stsymp 112f: HCCO + H -> S-CH2 + CO { a = 1.50e14 n = 0 E = 0 } #PRef: westbrook:1984:pecs 113f: HCCO + OH -> HCO + CO + H { a = 2.00e12 n = 0 E = 0 } #PRef: frank:1986:21stsymp 114f: HCCO + O -> CO + CO + H { a = 9.64e13 n = 0 E = 0 } #PRef: varatharajan:2001:acetylene 115f: HCCO + O2 -> CO + CO + OH { a = 2.88e7 n = 1.7 E = 4.19 } 116f: HCCO + O2 -> CO2 + CO + H { a = 1.40e7 n = 1.7 E = 4.19 } #P C2H formation and reaction #PRef: frenklach:1992:pecs, waly:2001:natgas 117f: C2H + OH -> HCCO + H { a = 2.00e13 n = 0 E = 0 } 118f: C2H + O -> CO + CH { a = 1.02e13 n = 0 E = 0 } 119f: C2H + O2 -> HCCO + O { a = 6.02e11 n = 0 E = 0 } 120f: C2H + O2 -> CH + CO2 { a = 4.50e15 n = 0 E = 105.0 } 121f: C2H + O2 -> HCO + CO { a = 2.41e12 n = 0 E = 0 } #P CH2OH REACTIONS #PRef: li:1998:27thsymp 65f: CH2OH + H -> CH2O + H2 { a = 3.00e13 n = 0 E = 0 } 66f: CH2OH + H -> CH3 + OH { a = 1.75e14 n = 0 E = 11.7 } 67f: CH2OH + OH -> CH2O + H2O { a = 2.40e13 n = 0 E = 0 } 68f: CH2OH + O2 -> CH2O + HO2 { a = 5.00e12 n = 0 E = 0 } 69f: CH2OH + M5 -> CH2O + H + M5 { a = 5.00e13 n = 0 E = 105.1 } 76f: CH3O + M2 -> CH2OH + M2 { a = 1.00e14 n = 0 E = 80.0 } 110f: CH2CO + OH -> CH2OH + CO { a = 1.02e13 n = 0.0 E = 0.00 } #P CH3OH REACTIONS #PRef: li:1998:27thsymp m1f: CH3OH +OH -> CH2OH + H2O { a = 1.44e6 n = 2.0 E = -3.51 } m2f: CH3OH + OH -> CH3O + H2O { a = 6.3e6 n = 2.0 E = 6.30 } m3f: CH3OH + H -> CH2OH + H2 { a = 1.64e7 n = 2.0 E = 18.9 } m4f: CH3OH + H -> CH3O + H2 { a = 3.83e7 n = 2.0 E = 24.5 } m5f: CH3OH + O -> CH2OH + OH { a = 1.0e13 n = 0.0 E = 19.6 } m6f: CH3OH + HO2 -> CH2OH + H2O2 { a = 6.2e12 n = 0.0 E = 81.1 } m7f: CH3OH + O2 -> CH2OH + HO2 { a = 2.0e13 n = 0.0 E = 188.0 } #P C3 reactions #PRef: davis:1999:propene c1f: C3H4 + O -> C2H4 + CO { a = 2.000E+07 n = 1.800 E = 4.184} #Davis 1 atm #P propyne reactions c2f: CH3 + C2H2 -> C3H4 + H { a = 2.560E+09 n = 1.100 E = 57.086} c3f: C3H4 + O -> HCCO + CH3 { a = 7.300E+12 n = 0.000 E = 9.414 } #P C3H3 rxns added to improve allyl ignition #P San Diego fit of Troe falloff for several values of pressure #PRef: petrova:2005:williams c6f: C3H3 + H -> C3H4 { ai =3.00e13 ni =0.000 Ei = 0.000 a = 9.00E+15 n =1.00 E = 0.000 fca = 0.5 fcta = 1e+30 fcb = 0.5 fctb = 1e-30 fcc = 0.0 fctc = 1000.0 } # fc = 0.5; } c8f: C3H3 + HO2 -> C3H4 + O2 { a = 2.500E+12 n = 0.000 E = 0.000 } #P allyl reactions #PRef: wang:1997:aromatics c9f: C3H4 + OH -> C3H3 + H2O { a = 5.300E+06 n = 2.000 E = 8.368 } #PRef: slagle:1986:symp c10f: C3H3 + O2 -> CH2CO + HCO { a = 3.000E+10 n = 0.000 E = 12.00 } #P C3H5 reactions #P San Diego fit of Troe falloff for several values of pressure #PRef: petrova:2005:williams c11f: C3H4 + H+M -> C3H5+M { ai =4.0E+13 ni =0.000 Ei = 0.000 a = 3.00E+24 n =-2.000 E = 0.000 fca = 0.2 fcta = 1e+15 fcb = 0.8 fctb = 1e-15 fcc = 0.0 fctc = 1000.0 } # fc = 0.2; } #PRef: tsang:1991:physchem c12f: C3H5 + H -> C3H4 + H2 { a = 1.800E+13 n = 0.000 E = 0.000 } #PRef: bozelli:1993:dean c13f: C3H5 + O2 -> C3H4 + HO2 { a = 4.990E+15 n = -1.400 E = 93.839 } #PRef: petrova:2005:williams c14f: C3H5 + CH3 -> C3H4 + CH4 { a = 3.000E+12 n = -0.320 E =-0.548} #P San Diego fit of Troe falloff for several values of pressure c15f: C2H2 + CH3+M -> C3H5+M { ai =6.0E+08 ni =0.000 Ei = 0.000 a = 2.00E+09 n =1.000 E = 0.000 fca = 0.5 fcta =1e+15 fcb = 0.5 fctb = 1e-15 fcc = 0.0 fctc = 1000.0 } # fc = 0.5; } c16f: C3H5 + OH -> C3H4 + H2O { a = 6.00E+12 n = 0.000 E =0.000} #reactions added in DE, after C3H4 thermodata was changed to davis's aC3H4 #PRef: wang:1997:aromatics c18f: C3H3 + HCO -> C3H4 + CO { a = 2.500E+13 n = 0.000 E =0.000} #PRef: davis:1999:propene c20f: C3H3 + HO2 -> OH + CO + C2H3 { a = 8.000E+11 n = 0.000 E =0.000} #PRef: wang:2001 c21f: C3H4 + O2 -> CH3 + HCO + CO { a = 4.00E+14 n = 0.000 E = 175.0} #P PROPENE #P C3H6 reactions #PRef: tsang:1991:physchem 140f: C3H6 + O -> C2H5 + HCO { a = 3.50E+07 n = 1.65 E = -4.07 } 142f: C3H6 + OH -> C3H5+H2O {a = 3.10E+06 n = 2.00 E = -1.248} e3f: C3H6+O -> CH2CO+CH3+H {a = 1.20E+08 n = 1.65 E = 1.37} 138f: C3H6+H -> C3H5+H2 {a = 1.70E+05 n = 2.50 E = 10.43} #PRef: davis:1999:propene 136f: C3H5+M7+H -> C3H6+M7 { ai = 2.0e+14 ni = 0.0 Ei = 0.0 a = 1.33e+60 n = -12.0 E = 24.97 fca = 0.98 fcta =1097.0 fcb = 0.02 fctb = 1097.0 fcc = 1.0 fctc = 6860.0 } # fc = 0.98*exp(-T/1097.0) + 0.02*exp(-T/1097.0) + exp(6860.0/T); } #PRef: baulch:1992:physchem e1f: C3H5+HO2 -> C3H6+O2 {a = 2.66E+12 n= 0.00 E= 0.0 } #P the rate from Baulch has been modified in San Diego Mechanism e2f: C3H5+HO2 -> OH+C2H3+CH2O {a = 3.00E+12 n= 0.00 E= 0.0 } #PRef: davis:1999:propene 137f: C2H3 + CH3 +M7-> C3H6 +M7 { ai = 2.50e+13 ni = 0.000 Ei = 0.000 a = 4.27e+58 n = -11.940 E = 40.880 fca = 0.825 fcta =1341.0 fcb = 0.175 fctb = 60000.0 fcc = 1.0 fctc = 10140.0 } # fc = 0.175* exp(-T/60000.0)+0.825*exp(-T/1341.0)+exp(-10140/T); } e4f: C3H6+H -> C2H4+CH3 {a = 16.0E+21 n = -2.39 E = 46.8} e5f: CH3+C2H3 -> C3H5+H {a = 1.50E+24 n = -2.83 E = 77.9} #P C3H8 reactions #PRef: baulch:1994:candf p1f: C3H8+M -> CH3 + C2H5+M { ai = 1.1E+17 ni = 0.0 Ei = 353.1 a = 7.83E+18 n = 0.0 E = 271.87 fca = 0.24 fcta =1946.0 fcb = 0.76 fctb = 38.0 fcc = 0.0 fctc = 1000.0 } #PRef: varatharajan:2000:bcte, davis:1999:propene, tsang:1988:physchem p2f: C3H8 + O2 -> I-C3H7 + HO2 { a = 4.000E+13 n = 0.000 E = 198.740 } p3f: C3H8 + O2 -> N-C3H7 + HO2 { a = 4.000E+13 n = 0.000 E = 213.1 } p4f: C3H8 + H -> I-C3H7 + H2 { a = 1.300E+06 n = 2.400 E = 18.707 } #PRef: tsang:1988:physchem, marinov:1996:aromatic p5f: C3H8 + H -> N-C3H7 + H2 { a = 1.33e+06 n = 2.540 E = 28.290 } #PRef: tsang:1988:physchem, davis:1999:propene p6f: C3H8 + O -> I-C3H7 + OH { a = 4.760E+4 n = 2.710 E = 8.817} p7f: C3H8 + O -> N-C3H7 + OH { a = 1.900e+5 n = 2.680 E = 15.558} #PRef: davis:1999:propene p8f: C3H8 + OH -> N-C3H7 + H2O { a = 1.40E+03 n = 2.66 E = 2.206} p9f: C3H8 + OH -> I-C3H7 + H2O { a = 2.70E+04 n = 2.39 E = 1.645} #PRef: tsang:1988:physchem, marinov:1996:aromatic, davis:1999:propene p10f: C3H8 + HO2 -> I-C3H7 + H2O2 { a = 9.64e+03 n = 2.600 E = 58.230 } p11f: C3H8 + HO2 -> N-C3H7 + H2O2 { a = 4.76e+04 n = 2.55 E = 69.000 } #P I-C3H7 reactions #PRef: tsang:1988:physchem, qin:2000:thesis p12f: I-C3H7 + C3H8 -> N-C3H7 + C3H8 { a = 8.400E-3 n = 4.200 E = 36.300 } #PRef: davis:1999:propene p13f: C3H6+H+M7 -> I-C3H7+M7 {ai = 1.33E+13 ni = 0.00 Ei = 6.53 a = 8.70E+42 n = -7.50 E = 19.8 fca = 0.0 fcta =1000.0 fcb = 1.0 fctb = 645.4 fcc = 1.0 fctc = 6844.3 } #PRef: tsang:1988:physchem, davis:1999:propene p14f: I-C3H7 + O2 -> C3H6 + HO2 { a = 1.3E+11 n = 0.000 E = 0.000} p15f: N-C3H7+M -> CH3 + C2H4+M { ai = 1.23e+13 ni = -0.100 Ei = 126.400 a = 5.49e+49 n = -10.000 E = 149.700 fca = 2.17 fcta = 251.0 fcb =-1.17 fctb =1e-15 fcc = 1.0 fctc = 1185.0 } #PRef: davis:1999:propene #P REVERSE p16f: H + C3H6+M7 -> N-C3H7+M7 { ai = 1.33e+13 ni = 0.00 Ei = 13.640 a = 6.26e38 n = -6.660 E = 29.290 fca = 0.0 fcta =1000 fcb = 1.0 fctb = 1310.0 fcc = 1.0 fctc = 48097.0 } # fc =exp(-T/1310.0)+0.00*exp(-T/1000.0) +exp(-48097/T); } #PRef: tsang:1988:physchem, davis:1999:propene p17f: N-C3H7 + O2 -> C3H6 + HO2 { a = 9.000E10 n = 0.000 E = 0.000 } let [M] = 1.0 [OTHER]. let [M1] = 1.9[CO]+3.8[CO2]+2.5[H2]+16.3[H2O]+1.0[OTHER]. let [M2] = 1.9[CO]+3.8[CO2]+2.5[H2]+12.0[H2O]+1.0 [OTHER]. let [M4] = 2.5[CO]+2.5[CO2]+1.9[H2]+12.0[H2O]+1.0[OTHER]. let [M5] = 1.8[CO]+3.6[CO2]+2.4[H2]+15.4[H2O]+1.0[OTHER]. let [M6] = 0.3[O2]+7.0[H2O]+0.75[CO]+1.5[CO2]+1.5[C2H6]+0.5[AR]+1.0[OTHER]. let [M7] = 2.0[H2]+ 6.0[H2O]+2.0[CH4]+1.5[CO]+2.0[CO2]+3.0[C2H6]+0.7[AR]+1.0[OTHERS].