ELEMENTS N AR H O C HE END SPECIES N2 AR HE H O2 OH O H2 H2O HO2 H2O2 CO CO2 HCO CH2O CH4 CH3 T-CH2 S-CH2 C2H4 CH3O C2H5 C2H6 CH C2H2 C2H3 CH2CHO C2H4O CH2CO HCCO C2H CH2OH CH3OH C2H5OH CH3CHO CH3CHOH CH2CH2OH CH3CO CH3CH2O C3H4 C3H3 C3H5 C3H6 C3H8 I-C3H7 N-C3H7 END REACTIONS ! HYDROGEN-OXYGEN CHAIN !Ref: Rightley and Williams, 1997 H+O2<=>OH+O 3.520e+16 -0.700 17069.79 H2+O<=>OH+H 5.060e+04 2.670 6290.63 H2+OH<=>H2O+H 1.170e+09 1.300 3635.28 H2O+O<=>2 OH 7.600e+00 3.840 12779.64 ! DIRECT RECOMBINATION !Ref: Saxena and Williams, 2005 H+H+M<=>H2+M 1.300e+18 -1.000 0.00 H2/2.5/ H2O/12.0/ CO/1.90/ CO2/3.80/ AR/0.5/ HE/0.5/ H+OH+M<=>H2O+M 4.00e+22 -2.000 0.00 H2/2.50/ H2O/12.0/ CO/1.90/ CO2/3.80/ AR/0.38/ HE/0.38/ O+O+M<=>O2+M 6.170e+15 -0.500 0.00 H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ AR/0.2/ HE/0.2/ H+O+M<=>OH+M 4.71E+18 -1.000 0.00 H2/2.5/ H2O/12.0/ AR/0.75/ HE/0.75/ CO/1.90/ CO2/3.80/ O+OH+M<=>HO2+M 8.0E15 0.000 0.00 H2/2.5/ H2O/12.0/ AR/0.75/ HE/0.75/CO/1.90/ CO2/3.80/ ! HYDROPEROXYL REACTIONS !Ref: Troe, 2000; Saxena and Williams, 2005 H+O2(+M)<=>HO2(+M) 4.650e+12 0.440 0.00 LOW /5.75E+19 -1.4 0.0 / TROE/ 0.5 1E-30 1E+30 / AR/0.7/ HE/0.7/ O2/1.0/ H2O/16.00/ H2/2.5/ CO/1.2/ CO2/2.4/ C2H6/1.5/ !Ref: Mueller et al., 1999 HO2+H<=>2 OH 7.08E+13 0.000 295.0 HO2+H<=>H2+O2 1.66E+13 0.000 8.23E+02 !Ref: Rightley and Williams, 1997 HO2+H<=>H2O+O 3.100e+13 0.000 1720.84 !Ref: Warnatz, 1984 HO2+O<=>OH+O2 2.000e+13 0.000 0.00 !Ref: Rightley and Williams, 1997 HO2+OH<=>H2O+O2 2.890e+13 0.000 -497.13 ! HYDROGEN PEROXIDE REACTIONS !Ref: Petersen et al., 1999; Saxena and Williams, 2005 ! Change due to new OH thermodata 2 OH(+M)<=>H2O2(+M) 7.400e+13 -0.370 0.00 LOW / 2.300e+18 -0.900 -1701.72 / TROE/ 0.735 94 1756 5182 / AR/0.40/ HE/0.40/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.0/ C2H6/3.0/ !Ref: Rightley and Williams, 1997 2 HO2<=>H2O2+O2 3.020e+12 0.000 1386.23 !Ref: Yetter et al., 1991 H2O2+H<=>HO2+H2 4.790e+13 0.000 7958.89 H2O2+H<=>H2O+OH 1.000e+13 0.000 3585.09 !Ref: Rightley and Williams, 1997 H2O2+OH<=>H2O+HO2 7.080e+12 0.000 1434.03 H2O2+O<=>HO2+OH 9.630e+06 2.000 3991.40 ! CONVERSION OF CO TO CO2 !Ref: Rightley and Williams, 1997 CO+OH<=>CO2+H 4.400e+06 1.500 -740.92 CO+HO2<=>CO2+OH 6.00e+13 0.000 22944.55 !Ref: Saxena and Williams, 2005 CO+O2=CO2+O 1.0E+12 0.00 47700 ! FORMYL (HCO) REACTIONS !Ref: Lindstedt et al., 1997 HCO+M<=>CO+H+M 1.860e+17 -1.000 17000.48 H2/1.90/ H2O/12.00/ CO/2.50/ CO2/2.50/ !Ref: Saxena and Williams, work in progress HCO+H<=>CO+H2 5.000e+13 0.000 0.00 !Ref: Rightley and Williams, 1997 HCO+O<=>CO+OH 3.000e+13 0.000 0.00 HCO+O<=>CO2+H 3.000e+13 0.000 0.00 !Ref: Tsang, 1986 HCO+OH<=>CO+H2O 3.0e+13 0.000 0.00 !Ref: Timonen et al., 1988 HCO+O2=CO+HO2 7.58E+12 0.00 410.0 !Ref: Saxena and Williams, work in progress HCO+ CH3 = CO + CH4 5.00E+13 0.00 0.00 ! FORMALDEHYDE (CH2O) REACTIONS !Ref: GRI v. 1.2 H+HCO(+M)<=>CH2O(+M) 1.090E+12 0.480 -260.00 LOW / 1.350E+24 -2.570 425.00/ TROE/ .7824 271.00 2755.00 6570.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ !Ref: Juan Li, 2004 CH2O + H = HCO + H2 5.74E+07 1.9 2748.6 !Ref: Rightley and Williams, 1997 CH2O+O<=>HCO+OH 3.500e+13 0.000 3513.38 CH2O+OH<=>HCO+H2O 3.900e+10 0.890 406.31 !Ref Baulch et al., 1992 CH2O + O2 = HCO + HO2 6E+13 0 40674. !Ref Eiteneer et al., 1998 CH2O + HO2 = HCO + H2O2 4.11e+4 2.5 10210.3 ! METHANE (CH4) Consumption !Ref: Hewson and Williams, 1999 CH4+H<=>H2+CH3 1.300e+04 3.000 8037.76 CH4+OH<=>H2O+CH3 1.600e+07 1.830 2782.03 !Ref: Frenklach et al., 1992 CH4+O<=>CH3+OH 1.900e+09 1.440 8675.91 !Ref: Lindstedt et al., 1997:acetylene; Li, 2000:methaneign CH4+O2<=>CH3+HO2 3.980e+13 0.000 56890.54 CH4+HO2<=>CH3+H2O2 9.030e+12 0.000 24641.49 ! METHYL (CH3) Reactions !Ref: Frenklach et al., 1992 CH3+H<=>T-CH2+H2 1.800e+14 0.000 15105.16 CH3+H<=>S-CH2+H2 1.550e+14 0.000 13479.92 !Ref: Grotheer et al., 1992; Saxena and Williams, work in progress CH3+OH<=>S-CH2+H2O 4.000e+13 0.000 2502.39 !Ref: Frenklach et al., 1992 CH3+O<=>CH2O+H 8.430e+13 0.000 0.00 !Ref: Baulch et al., 1992 CH3+T-CH2<=>C2H4+H 4.220e+13 0.000 0.00 !Ref: Frenklach et al., 1992 !modification: preexponential 'a' has been changed to improve ignition-time calculations CH3+HO2<=>CH3O+OH 5.000e+12 0.000 0.00 !Ref: Zellner et al. 1988 CH3+O2<=>CH2O+OH 3.300e+11 0.000 8941.20 CH3+O2<=>CH3O+O 1.1E13 0.0 27.82E3 !Ref: Hidaka et al., 1990 CH3+CH3<=>C2H4+H2 1.000e+14 0.000 32002.87 !Ref: Lim and Michael, 1994 CH3+CH3<=>C2H5+H 3.160e+13 0.000 14698.85 !GRI v. 3.0 H+CH3(+M)<=>CH4(+M) 12.70E+15 -.63 383.00 LOW / 2.470E+33 -4.760 2440.00/ TROE/ .7830 74.00 2941.00 6964.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ !Ref: Hewson and Williams, 1999 2 CH3(+M)<=>C2H6(+M) 1.810e+13 0.000 0.00 LOW / 1.270e+41 -7.000 2762.91 / TROE/ 0.62 73.00 1180.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ ! SINGLET METHYLENE (S-CH2) REACTIONS !Ref: Frenklach et al., 1992 S-CH2+OH<=>CH2O+H 3.000e+13 0.000 0.00 S-CH2+O2<=>CO+OH+H 3.130e+13 0.000 0.00 !Ref: Leung et al., 1995 S-CH2+CO2<=>CO+CH2O 3.000e+12 0.000 0.00 !Ref: Frenklach et al., 1992 S-CH2+M<=>T-CH2+M 6.000e+12 0.000 0.00 H2/2.40/ H2O/15.40/ CO/1.80/ CO2/3.60/ ! TRIPLET METHYLENE (T-CH2) REACTIONS !Ref: Baulch et al., 1992 T-CH2+H<=>CH+H2 6.020e+12 0.000 -1787.76 !Ref: Frenklach et al., 1992 T-CH2+OH<=>CH2O+H 2.500e+13 0.000 0.00 T-CH2+OH<=>CH+H2O 1.130e+07 2.000 2999.52 !Ref: Frank et al., 1986: 21stsymp T-CH2+O<=>CO+2H 8.000e+13 0.000 0.00 T-CH2+O<=>CO+H2 4.000e+13 0.000 0.00 !Ref: Leung et al. 1995 T-CH2+O2<=>CO2+H2 2.630e+12 0.000 1491.40 T-CH2+O2<=>CO+OH+H 6.580e+12 0.000 1491.40 !Ref: Frenklach et al., 1992 T-CH2+T-CH2<=>C2H2+2H 1.000e+14 0.000 0.00 ! METHYNE (CH) REACTIONS !Ref: Peters, 1993 CH+O<=>CO+H 4.000e+13 0.000 0.00 !Ref: Markus et al., 1996 CH+O2<=>HCO+O 1.770e+11 0.760 -478.01 !Ref: Leung et al., 1995 CH+H2O<=>CH2O+H 1.170e+15 -0.750 0.00 !Ref: Markus et al., 1996 CH+CO2<=>HCO+CO 4.800e+01 3.220 -3226.58 ! METHOXY (CH3O) REACTIONS !Ref: Li and Williams, 1998 CH3O+H<=>CH2O+H2 2.000e+13 0.000 0.00 CH3O+H<=>S-CH2+H2O 1.600e+13 0.000 0.00 CH3O+OH<=>CH2O+H2O 5.000e+12 0.000 0.00 CH3O+O<=>OH+CH2O 1.000e+13 0.000 0.00 CH3O+O2<=>CH2O+HO2 4.280e-13 7.600 -3537.28 !Ref: Saxena and Williams, work in progress CH3O+M<=>CH2O+H+M 7.7800e+13 0.000 13513.3 H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ ! ETHANE (C2H6) REACTION !Ref: Frenklach et al., 1992 C2H6+H<=>C2H5+H2 5.400e+02 3.500 5210.33 C2H6+O<=>C2H5+OH 1.400e+00 4.300 2772.47 C2H6+OH<=>C2H5+H2O 2.200e+07 1.900 1123.33 C2H6+CH3<=>C2H5+CH4 5.500e-01 4.000 8293.50 !Ref: Hewson and Williams, 1999; GRI v. 2.11 !Ref: Saxena and Williams, work in progress C2H6(+M)<=>C2H5+H(+M) 8.850e+20 -1.230 102222.75 LOW / 4.900e+42 -6.430 107170.17 / TROE/ 0.84 125.00 2219.00 6882.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ !Ref: Baulch et al., 1992; Saxena and Williams, work in progress C2H6+HO2<=>C2H5+H2O2 1.32E13 0 20470 ! ETHYL (C2H5) REACTIONS !Ref: Frenklach et al., 1992 C2H5+H<=>C2H4+H2 3.000e+13 0.000 0.00 C2H5+O<=>C2H4+OH 3.060e+13 0.000 0.00 C2H5+O<=>CH3+CH2O 4.240e+13 0.000 0.00 C2H5+O2<=>C2H4+HO2 2.000e+12 0.000 4995.22 !Ref: Feng, 1993; Saxena and Williams, work in progress C2H5(+M)<=>C2H4+H(+M) 1.110e+10 1.037 36768.64 LOW / 3.990e+33 -4.990 40000.00 / TROE/ 0.168 1203.00 0.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ ! ETHENE (C2H4) REACTIONS !Ref: Bhargava et al., 1998 C2H4+H<=>C2H3+H2 4.490e+07 2.120 13360.42 C2H4+OH<=>C2H3+H2O 5.530e+05 2.310 2963.67 !Ref: Baulch et al., 1992 C2H4+O<=>CH3+HCO 2.250e+06 2.080 0.00 C2H4+O<=>CH2CHO+H 1.210e+06 2.080 0.00 !Ref: Hidaka et al., 1999 C2H4+C2H4<=>C2H3+C2H5 5.010e+14 0.000 64700.05 !Ref: Marinov, 1995 C2H4+O2<=>C2H3+HO2 4.220e+13 0.000 57623.09 !Ref: Baulch et al., 1992 C2H4+HO2<=>C2H4O+OH 2.230e+12 0.000 17189.29 C2H4O+HO2<=>CH3+CO+H2O2 4.000e+12 0.000 17007.65 !Ref: Baulch et al., 1994; Saxena and Williams, work in progress C2H4+M<=>C2H3+H+M 2.600e+17 0.000 96568.12 H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ C2H4+M<=>C2H2+H2+M 3.500e+16 0.000 71532.03 H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ ! VINYL (C2H3) REACTIONS !Ref: Saxena and Williams, work in progress C2H3+H<=>C2H2+H2 4.0e+13 0.000 0.00 !Ref: Varatharajan and Williams, 2001; Saxena and Williams, work in progress C2H3(+M)<=>C2H2+H(+M) 6.380e+09 1.000 37626.67 LOW / 1.510e+14 0.100 32686.42 / TROE/ 0.3 1e+30 1e-30 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ AR/ .70/ !Ref: Marinov and Pitz, 1998 C2H3+O2<=>CH2O+HCO 1.700e+29 -5.312 6503.11 !Ref: Varatharajan and Williams, 2001; Marinov and Pitz, 1998 C2H3+O2<=>CH2CHO+O 7.000e+14 -0.611 5262.43 !Ref: Varatharajan and Williams, 2001; Marinov and Pitz, 1998 C2H3+O2<=>C2H2+HO2 5.190e+15 -1.260 3312.62 ! ACETYLENE (C2H2) REACTIONS !Ref: Frank et al., 1986 C2H2+O<=>HCCO+H 4.000e+14 0.000 10659.66 C2H2+O<=>T-CH2+CO 1.600e+14 0.000 9894.84 !Ref: Laskin et al., 1999 C2H2+O2<=>CH2O+CO 4.600e+15 -0.540 44933.08 !Ref: Lindstedt et al., 1997; Waly and Williams, 2001 C2H2+OH<=>CH2CO+H 1.900e+07 1.700 999.04 C2H2+OH<=>C2H+H2O 3.370e+07 2.000 14000.96 ! CH2CO REACTIONS !Ref: Petrova and Williams, 2005 CH2CO+H<=>CH3+CO 1.500e+09 1.430 2688.81 !Ref: Lindstedt et al., 1997; Waly and Williams, 2001 CH2CO+O<=>T-CH2+CO2 2.000e+13 0.000 2294.46 CH2CO+O<=>HCCO+OH 1.000e+13 0.000 2000.48 CH2CO+CH3<=>C2H5+CO 9.000e+10 0.000 0.00 ! HCCO REACTIONS !Ref: Frank et al., 1986 HCCO+H<=>S-CH2+CO 1.500e+14 0.000 0.00 !Ref: Westbrook, 1984 HCCO+OH<=>HCO+CO+H 2.000e+12 0.000 0.00 !Ref: Frank et al., 1986 HCCO+O<=>2 CO+H 9.640e+13 0.000 0.00 !Ref: Varatharajan and Williams, 2001 HCCO+O2<=>2 CO+OH 2.880e+07 1.700 1001.43 HCCO+O2<=>CO2+CO+H 1.400e+07 1.700 1001.43 ! C2H FORMATION AND CONSUMPTION !Ref: Frenklach et al., 1992; Waly and Williams, 2001 C2H+OH<=>HCCO+H 2.000e+13 0.000 0.00 C2H+O<=>CO+CH 1.020e+13 0.000 0.00 C2H+O2<=>HCCO+O 6.020e+11 0.000 0.00 C2H+O2<=>CH+CO2 4.500e+15 0.000 25095.60 C2H+O2<=>HCO+CO 2.410e+12 0.000 0.00 ! HYDROXYMETHYL (CH2OH) REACTIONS !Ref: Li and Williams, 1998 CH2OH + H = CH2O + H2 3.000E+13 0.00 0.000E+00 !Ref: Saxena and Williams, work in progress CH2OH+H<=>CH3+OH 2.5E+17 -0.93 5126.8 !Ref: Li and Williams, 1998 CH2OH+OH<=>CH2O+H2O 2.400e+13 0.000 0.00 CH2OH+O2<=>CH2O+HO2 5.000e+12 0.000 0.00 CH2OH+M<=>CH2O+H+M 5.000e+13 0.000 25119.50 H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ CH3O+M<=>CH2OH+M 1.000e+14 0.000 19120.46 H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ CH2CO+OH<=>CH2OH+CO 1.020e+13 0.000 0.00 ! METHANOL (CH3OH) REACTIONS !Ref: Li and Williams, 1998 CH3OH+OH<=>CH2OH+H2O 1.440e+06 2.000 -838.91 !Ref: Saxena and Williams, work in progress CH3OH+OH<=>CH3O+H2O 4.40e6 2.000 1505.74 !Ref: Jodkowski et al., 1999: RRKM CH3OH + H = CH2OH + H2 1353.8 3.2 3490.7 CH3OH + H = CH3O + H2 68.3 3.4 7240 !Ref: Li and Williams, 1998 CH3OH+O<=>CH2OH+OH 1.000e+13 0.000 4684.51 CH3OH+HO2<=>CH2OH+H2O2 6.200e+12 0.000 19383.37 CH3OH+O2<=>CH2OH+HO2 2.000e+13 0.000 44933.08 !Ref: Held et al., 1999; Saxena and Williams,work in progress CH3OH(+M)<=>CH3+OH(+M) 1.9e16 0 91730 LOW / 2.95e44 -7.35 95460/ TROE/ 0.414 279 5459 / H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ ! CH2CHO REACTIONS !Ref: Marinov, 1995 CH2CHO<=>CH2CO+H 1.047e+37 -7.189 44340.34 !Ref: Juan Li, 2004:thesis CH2CHO+H=CH3+HCO 5.0E+13 0.0 0.0 CH2CHO+H=CH2CO+H2 2.0E+13 0.0 0.0 CH2CHO+O=CH2O+HCO 1.0E+14 0.0 0.0 CH2CHO+OH=CH2CO+H2O 3.0E+13 0.0 0.0 CH2CHO+O2=CH2O+CO+OH 3.0E+10 0.0 0.0 CH2CHO+CH3=C2H5+CO+H 4.9E+14 -0.5 0.0 CH2CHO+HO2=CH2O+HCO+OH 7.0E+12 0.0 0.0 CH2CHO+HO2=CH3CHO+O2 3.0E+12 0.0 0.0 CH2CHO=CH3+CO 1.17E+43 -9.8 43800 !ETHANOL (C2H5OH) SUBMECHANISM !ACETALDEHYDE (CH3CHO) REACTIONS !Ref: Juan Li, 2004:thesis CH3CHO<=>CH3+HCO 7.0E+15 0.0 8.17E+04 CH3CO(+M)<=>CH3+CO(+M) 3.0E+12 0.0 1.67E+04 LOW / 1.2E+15 0.0 1.25E+04/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ CH3CHO+OH<=>CH3CO+H2O 3.37E+12 0.0 -6.2E+02 CH3CHO+OH<=>CH2CHO+H2O 3.37E+11 0.0 -6.2E+02 CH3CHO+O<=>CH3CO+OH 1.77E+18 -1.9 2.98E+03 CH3CHO+O<=>CH2CHO+OH 3.72E+13 -0.2 3.56E+03 CH3CHO+H<=>CH3CO+H2 4.66E+13 -0.3 2.99E+03 CH3CHO+H<=>CH2CHO+H2 1.85E+12 0.4 5.36E+03 CH3CHO+CH3<=>CH3CO+CH4 3.9E-07 5.8 2.20E+03 CH3CHO+CH3<=>CH2CHO+CH4 2.45E+01 3.1 5.73E+03 CH3CHO+HO2<=>CH3CO+H2O2 3.60E+19 -2.2 1.40E+04 CH3CHO+HO2<=>CH2CHO+H2O2 2.32E+11 0.4 1.49E+04 CH3CHO+O2<=>CH3CO+HO2 1.0E+14 0.0 4.22E+04 !ETHANOL (C2H5OH) REACTIONS !Ref: Saxena and Williams, work in progress C2H5OH(+M)=CH3+CH2OH(+M) 5E15 0.0 82000 LOW /3E16 0.0 58000/ TROE/ 0.5 1E-30 1E+30 / H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ C2H5OH(+M)<=>C2H4+H2O(+M) 8E13 0.0 65000 LOW /1E17 0.0 54000/ TROE/ 0.5 1E-30 1E+30 / H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ !Ref: Juan Li, 2004:thesis C2H5OH+OH<=>CH2CH2OH+H2O 1.81E+11 0.4 7.17E+02 C2H5OH+OH<=>CH3CHOH+H2O 3.09E+10 0.5 -3.8E+02 C2H5OH+OH<=>CH3CH2O+H2O 1.05E+10 0.8 7.17E+02 C2H5OH+H<=>CH2CH2OH+H2 1.9E+07 1.8 5.10E+03 C2H5OH+H<=>CH3CHOH+H2 2.58E+07 1.6 2.83E+03 C2H5OH+H<=>CH3CH2O+H2 1.5E+07 1.6 3.04E+03 C2H5OH+O<=>CH2CH2OH+OH 9.41E+07 1.7 5.46E+03 C2H5OH+O<=>CH3CHOH+OH 1.88E+07 1.9 1.82E+03 C2H5OH+O<=>CH3CH2O+OH 1.58E+07 2.0 4.45E+03 C2H5OH+CH3<=>CH2CH2OH+CH4 2.19E+02 3.2 9.62E+03 C2H5OH+CH3<=>CH3CHOH+CH4 7.28E+02 3.0 7.95E+03 C2H5OH+CH3<=>CH3CH2O+CH4 1.45E+02 3.0 7.65E+03 C2H5OH+HO2<=>CH3CHOH+H2O2 8.2E+03 2.5 1.08E+04 C2H5OH+HO2<=>CH2CH2OH+H2O2 2.43E+04 2.5 1.58E+04 C2H5OH+HO2<=>CH3CH2O+H2O2 3.8E+12 0.0 2.4E+04 ! C2H5O REACTIONS C2H4+OH<=>CH2CH2OH 2.41E+11 0.0 -2.38E+03 C2H5+HO2<=>CH3CH2O+OH 4.0E+13 0.0 0.0 CH3CH2O+M<=>CH3CHO+H+M 5.6E+34 -5.9 2.53E+04 H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ CH3CH2O+M<=>CH3+CH2O+M 5.35E+37 -7.0 2.38E+04 H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ CH3CH2O+O2<=>CH3CHO+HO2 4.0E+10 0.0 1.1E+03 CH3CH2O+CO<=>C2H5+CO2 4.68E+02 3.2 5.38E+03 CH3CH2O+H<=>CH3+CH2OH 3.0E+13 0.0 0.0 CH3CH2O+H<=>C2H4+H2O 3.0E+13 0.0 0.0 CH3CH2O+OH<=>CH3CHO+H2O 1.0E+13 0.0 0.0 CH3CHOH+O2<=>CH3CHO+HO2 4.82E+13 0.0 5.02E+03 CH3CHOH+O<=>CH3CHO+OH 1.0E+14 0.0 0.0 CH3CHOH+H<=>C2H4+H2O 3.0E+13 0.0 0.0 CH3CHOH+H<=>CH3+CH2OH 3.0E+13 0.0 0.0 CH3CHOH+HO2<=>CH3CHO+OH+OH 4.0E+13 0.0 0.0 CH3CHOH+OH<=>CH3CHO+H2O 5.0E+12 0.0 0.0 CH3CHOH+M<=>CH3CHO+H+M 1.0E+14 0.0 2.5E+04 H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/ .70/ ! C3 REACTIONS !Ref: Davis et al., 1999 C3H4+O<=>C2H4+CO 2.000e+07 1.800 1000.00 !Davis et al. 1 atm propyne reactions CH3+C2H2<=>C3H4+H 2.560e+09 1.100 13643.88 !Ref: Petrova and Williams, 2005 C3H4+O<=>HCCO+CH3 7.300e+12 0.000 2250.00 ! C3H3 rxns added to improve allyl ignition ! San Diego fit of Troe falloff for several values of pressure !Ref: Petrova and Williams, 2005 C3H3+H(+M)<=>C3H4(+M) 3.000e+13 0.000 0.00 LOW / 9.000e+15 1.000 0.00 / TROE/ 0.5 1e+30 0.00 / C3H3+HO2<=>C3H4+O2 2.500e+12 0.000 0.00 ! ALLYL REACTIONS !Ref: Wang, 1997 C3H4+OH<=>C3H3+H2O 5.300e+06 2.000 2000.00 !Ref: Slagle, 1986 C3H3+O2<=>CH2CO+HCO 3.000e+10 0.000 2868.07 ! C3H5 REACTIONS ! San Diego fit of Troe falloff for several values of pressure !Ref: Petrova and Williams, 2005 C3H4+H(+M)<=>C3H5(+M) 4.000e+13 0.000 0.00 LOW / 3.000e+24 -2.000 0.00 / TROE/ 0.8 1e+30 0.00 / !Ref: Tsang, 1991 C3H5+H<=>C3H4+H2 1.800e+13 0.000 0.00 !Ref: Bozelli and Dean, 1993 C3H5+O2<=>C3H4+HO2 4.990e+15 -1.400 22428.06 !Ref: Petrova and Williams, 2005 C3H5+CH3<=>C3H4+CH4 3.000e+12 -0.320 -130.98 ! San Diego fit of Troe falloff for several values of pressure C2H2+CH3(+M)<=>C3H5(+M) 6.000e+08 0.000 0.00 LOW / 2.000e+09 1.000 0.00 / TROE/ 0.5 1e+30 0.00 / C3H5+OH<=>C3H4+H2O 6.000e+12 0.000 0.00 !Reactions added in DE, after C3H4 thermodata was changed to davis's aC3H4 !Ref: Wang, 1997 C3H3+HCO<=>C3H4+CO 2.500e+13 0.000 0.00 !Ref: Davis et al., 1999 C3H3+HO2<=>OH+CO+C2H3 8.000e+11 0.000 0.00 !Ref: Wang, 2001 C3H4+O2<=>CH3+HCO+CO 4.000e+14 0.000 41826.00 ! PROPENE (C3H6) REACTIONS !Ref: Tsang, 1991 C3H6+O<=>C2H5+HCO 3.500e+07 1.650 -972.75 C3H6+OH<=>C3H5+H2O 3.100e+06 2.000 -298.28 C3H6+O<=>CH2CO+CH3+H 1.200e+08 1.650 327.44 C3H6+H<=>C3H5+H2 1.700e+05 2.500 2492.83 !Ref: Davis et al., 1999 C3H5+H(+M)<=>C3H6(+M) 2.000e+14 0.000 0.00 LOW / 1.330e+60 -12.000 5967.97 / TROE/ 0.02 1097 1097 6860 / AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ !Ref: Baulch et al., 1992 C3H5+HO2<=>C3H6+O2 2.660e+12 0.000 0.00 ! the rate from Baulch has been modified in San Diego Mechanism C3H5+HO2<=>OH+C2H3+CH2O 3.000e+12 0.000 0.00 !Ref: Davis et al., 1999 C2H3+CH3(+M)<=>C3H6(+M) 2.500e+13 0.000 0.00 LOW / 4.270e+58 -11.940 9770.55 / TROE/ 0.175 1341 6e+04 1.014e+04 / AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ C3H6+H<=>C2H4+CH3 1.600e+22 -2.390 11185.47 CH3+C2H3<=>C3H5+H 1.500e+24 -2.830 18618.55 !PROPANE (C3H8) REACTIONS !Ref: Baulch et al., 1994 C3H8(+M)<=>CH3+C2H5(+M) 1.100e+17 0.000 84392.93 LOW / 7.830e+18 0.000 64978.49 / TROE/ 0.76 1946.00 38.00 / !Ref: Varatharajan and Williams, 2000; Davis et al., 1999; Tsang, 1988 C3H8+O2<=>I-C3H7+HO2 4.000e+13 0.000 47500.00 C3H8+O2<=>N-C3H7+HO2 4.000e+13 0.000 50932.12 C3H8+H<=>I-C3H7+H2 1.300e+06 2.400 4471.08 !Ref: Tsang, 1988; Marinov, 1996 C3H8+H<=>N-C3H7+H2 1.330e+06 2.540 6761.47 !Ref: Tsang, 1988; Davis et al., 1999 C3H8+O<=>I-C3H7+OH 4.760e+04 2.710 2107.31 C3H8+O<=>N-C3H7+OH 1.900e+05 2.680 3718.45 !Ref: Davis et al., 1999 C3H8+OH<=>N-C3H7+H2O 1.400e+03 2.660 527.25 C3H8+OH<=>I-C3H7+H2O 2.700e+04 2.390 393.16 !Ref: Tsang, 1988; Marinov, 1996; Davis et al., 1999 C3H8+HO2<=>I-C3H7+H2O2 9.640e+03 2.600 13917.30 C3H8+HO2<=>N-C3H7+H2O2 4.760e+04 2.550 16491.40 ! I-C3H7 REACTIONS !Ref: Tsang, 1988; Qin, 2000:thesis I-C3H7+C3H8<=>N-C3H7+C3H8 8.400e-03 4.200 8675.91 !Ref: Davis et al., 1999 C3H6+H(+M)<=>I-C3H7(+M) 1.330e+13 0.000 1560.71 LOW / 8.700e+42 -7.500 4732.31 / TROE/ 1 1000 645.4 6844 / AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ !Ref: Tsang, 1988; Davis et al., 1999 I-C3H7+O2<=>C3H6+HO2 1.300e+11 0.000 0.00 N-C3H7(+M)<=>CH3+C2H4(+M) 1.230e+13 -0.100 30210.33 LOW / 5.490e+49 -10.000 35779.16 / TROE/ -1.17 251 1e-15 1185 / !Ref: Davis et al., 1999 ! REVERSE H+C3H6(+M)<=>N-C3H7(+M) 1.330e+13 0.000 3260.04 LOW / 6.260e+38 -6.660 7000.48 / TROE/ 1 1000 1310 4.81e+04 / AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ !Ref: Tsang, 1988; Davis et al., 1999 N-C3H7+O2<=>C3H6+HO2 9.000e+10 0.000 0.00 END