! Center for Energy Research Mechanism 02/09/2001 ! Thermodata and Transport data file attached ! Questions and comments email bvaratha@mae.ucsd.edu ! TROE Parameters in the order a, T***, T*, T** ELEMENTS N AR H O C END SPECIES N2 AR H O2 OH O H2 H2O HO2 H2O2 CO CO2 CHO CH2O CH4 CH3 CH2(T) CH2(S) C2H4 CH3O C2H5 C2H6 CH C2H2 CH2OH C2H3 CH2CHO CH2CO HCCO C2H C3H3 C3H4 C3H5 C3H6 N-C3H7 C4H6 C5H8 JP10 CH3OH C2H4O END REACTIONS H+O2=>OH+O 3.520e+16 -0.700 17069.79 OH+O=>H+O2 1.150e+14 -0.324 -167.30 H2+O=>OH+H 5.060e+04 2.670 6290.63 OH+H=>H2+O 2.220e+04 2.670 4397.71 H2+OH=>H2O+H 1.170e+09 1.300 3635.28 H2O+H=>H2+OH 6.720e+09 1.300 20210.33 H2O+O<=>2 OH 7.600e+00 3.840 12779.64 2 H+M<=>H2+M 7.200e+17 -1.000 0.00 H2/2.50/ H2O/16.30/ CO/1.90/ CO2/3.80/ H+OH+M<=>H2O+M 2.200e+22 -2.000 0.00 H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ 2 O+M<=>O2+M 6.170e+15 -0.500 0.00 H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ H+O2+M<=>HO2+M 2.600e+19 -1.200 0.00 AR/0.50/ O2/0.30/ H2O/7.00/ CO/0.75/ CO2/1.50/ C2H6/1.50/ HO2+H<=>2 OH 1.700e+14 0.000 874.76 HO2+H<=>H2+O2 4.280e+13 0.000 1410.13 HO2+H<=>H2O+O 3.100e+13 0.000 1720.84 HO2+O<=>OH+O2 2.000e+13 0.000 0.00 HO2+OH<=>H2O+O2 2.890e+13 0.000 -497.13 2 OH(+M)<=>H2O2(+M) 7.400e+13 -0.370 0.00 AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ LOW / 2.300e+18 -0.900 -1701.72 / TROE/ 0.735 94.0 1756.0 5182.0 / 2 HO2<=>H2O2+O2 3.020e+12 0.000 1386.23 H2O2+H<=>HO2+H2 4.790e+13 0.000 7958.89 H2O2+H<=>H2O+OH 1.000e+13 0.000 3585.09 H2O2+OH<=>H2O+HO2 7.080e+12 0.000 1434.03 H2O2+O<=>HO2+OH 9.630e+06 2.000 3991.40 CO+OH=>CO2+H 4.400e+06 1.500 -740.92 CO2+H=>CO+OH 4.970e+08 1.500 21445.98 CO+HO2<=>CO2+OH 6.030e+13 0.000 22944.55 CHO+M<=>CO+H+M 1.860e+17 -1.000 17000.48 H2/1.90/ H2O/12.00/ CO/2.50/ CO2/2.50/ CHO+H<=>CO+H2 1.000e+14 0.000 0.00 CHO+O<=>CO+OH 3.000e+13 0.000 0.00 CHO+O<=>CO2+H 3.000e+13 0.000 0.00 CHO+OH<=>CO+H2O 5.020e+13 0.000 0.00 CHO+O2<=>CO+HO2 3.000e+12 0.000 0.00 CH2O+M<=>CHO+H+M 6.260e+16 0.000 77915.87 H2/2.50/ H2O/16.30/ CO/1.90/ CO2/3.80/ CH2O+H<=>CHO+H2 1.260e+08 1.620 2165.39 CH2O+O<=>CHO+OH 3.500e+13 0.000 3513.38 CH2O+OH<=>CHO+H2O 3.900e+10 0.890 406.31 CH4+H<=>H2+CH3 1.300e+04 3.000 8037.76 CH4+OH<=>H2O+CH3 1.600e+07 1.830 2782.03 CH4+O<=>CH3+OH 1.900e+09 1.440 8675.91 CH4+O2<=>CH3+HO2 3.980e+13 0.000 56890.54 CH4+HO2<=>CH3+H2O2 9.030e+12 0.000 24641.49 CH3+H<=>CH2(T) +H2 1.800e+14 0.000 15105.16 CH3+H<=>CH2(S) +H2 1.550e+14 0.000 13479.92 CH3+OH<=>CH2(S) +H2O 1.000e+13 0.000 2502.39 CH3+O<=>CH2O+H 8.430e+13 0.000 0.00 CH3+CH2(T) <=>C2H4+H 4.220e+13 0.000 0.00 CH3+HO2<=>CH3O+OH 2.000e+13 0.000 0.00 CH3+O2<=>CH2O+OH 3.300e+11 0.000 8941.20 CH3+O2<=>CH3O+O 1.330e+14 0.000 31405.35 2 CH3<=>C2H4+H2 1.000e+14 0.000 32002.87 2 CH3<=>C2H5+H 3.160e+13 0.000 14698.85 CH3+H(+M)<=>CH4(+M) 2.110e+14 0.000 0.00 LOW / 6.260e+23 -1.800 0.00 / TROE/ 0.63 61.0 3315.0 1e50 / 2 CH3(+M)=>C2H6(+M) 1.810e+13 0.000 0.00 LOW / 1.270e+41 -7.000 2762.91 / TROE/ 0.62 73.0 1180.0 1e50 / C2H6(+M)=>2 CH3(+M) 7.140e+16 0.000 89149.14 LOW / 5.010e+44 -7.000 92017.21 / TROE/ 0.62 73.0 1180.0 1e50 / CH2(S) +OH<=>CH2O+H 3.000e+13 0.000 0.00 CH2(S) +O2<=>CO+OH+H 3.130e+13 0.000 0.00 CH2(S) +CO2<=>CO+CH2O 3.000e+12 0.000 0.00 CH2(S) +M<=>CH2(T) +M 6.000e+12 0.000 0.00 H2/2.40/ H2O/15.40/ CO/1.80/ CO2/3.60/ CH2(T) +H<=>CH+H2 6.020e+12 0.000 -1787.76 CH2(T) +OH<=>CH2O+H 2.500e+13 0.000 0.00 CH2(T) +OH<=>CH+H2O 1.130e+07 2.000 2999.52 CH2(T) +O<=>CO+2 H 8.000e+13 0.000 0.00 CH2(T) +O<=>CO+H2 4.000e+13 0.000 0.00 CH2(T) +O2<=>CO2+H2 2.630e+13 0.000 1491.40 CH2(T) +O2<=>CO+OH+H 6.580e+13 0.000 1491.40 2 CH2(T) <=>C2H2+2 H 1.000e+14 0.000 0.00 CH+O<=>CO+H 4.000e+13 0.000 0.00 CH+O2<=>CHO+O 1.770e+11 0.760 -478.01 CH+H2O<=>CH2O+H 1.170e+15 -0.750 0.00 CH+CO2<=>CHO+CO 4.800e+01 3.220 -3226.58 CH2OH+H<=>CH2O+H2 3.000e+13 0.000 0.00 CH2OH+H<=>CH3+OH 1.750e+14 0.000 2796.37 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 H2/2.40/ H2O/15.40/ CO/1.80/ CO2/3.60/ CH3O+H<=>CH2O+H2 2.000e+13 0.000 0.00 CH3O+H<=>CH2(S) +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 CH3O+M<=>CH2O+H+M 1.000e+13 0.000 13503.82 CH3O+M<=>CH2OH+M 1.000e+14 0.000 19120.46 H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ 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 C2H6(+M)<=>C2H5+H(+M) 8.850e+20 -1.230 102222.75 LOW / 4.900e+42 -6.430 107170.17 / TROE/ 0.84 125.0 2219.0 6882.0 / 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 C2H5(+M)=>C2H4+H(+M) 1.110e+10 1.037 36768.64 LOW / 3.990e+33 -4.990 40000.00 / TROE/ 0.832 1e-50 1203.0 1e50/ C2H4+H(+M)=>C2H5(+M) 1.080e+12 0.454 1821.22 LOW / 1.900e+35 -5.573 5052.58 / TROE/ 0.832 1e-50 1203.0 1e50/ C2H4+H<=>C2H3+H2 4.490e+07 2.120 13360.42 C2H4+OH<=>C2H3+H2O 5.530e+05 2.310 2963.67 C2H4+O<=>CH3+CHO 2.250e+06 2.080 0.00 C2H4+O<=>CH2CHO+H 1.210e+06 2.080 0.00 2 C2H4<=>C2H3+C2H5 5.010e+14 0.000 64700.05 C2H4+O2<=>C2H3+HO2 4.220e+13 0.000 57623.09 C2H4+HO2=>C2H4O + OH 2.230e+12 0.000 17189.29 C2H4O+HO2=>CH3+CO+H2O2 4.000e+12 0.000 17007.65 C2H4+M<=>C2H3+H+M 2.600e+17 0.000 96568.12 C2H4+M<=>C2H2+H2+M 3.500e+16 0.000 71532.03 C2H3+H<=>C2H2+H2 1.210e+13 0.000 0.00 C2H3(+M)<=>C2H2+H(+M) 6.380e+09 1.000 37626.67 LOW / 1.510e+14 0.100 32686.42 / TROE/ 0.7 1e-50 1e50 1e50 / C2H3+O2<=>CH2O+CHO 1.700e+29 -5.312 6503.11 C2H3+O2<=>CH2CHO+O 7.000e+14 -0.611 5262.43 C2H3+O2<=>C2H2+HO2 5.190e+15 -1.260 3312.62 CH2CHO<=>CH2CO+H 1.047e+37 -7.189 44340.34 C2H2+O<=>HCCO+H 4.000e+14 0.000 10659.66 C2H2+O<=>CH2(T) +CO 1.600e+14 0.000 9894.84 C2H2+O2<=>CH2O+CO 4.600e+15 -0.540 44933.08 C2H2+OH<=>CH2CO+H 1.900e+07 1.700 999.04 C2H2+OH<=>C2H+H2O 3.370e+07 2.000 14000.96 CH2CO+H<=>CH3+CO 1.110e+07 2.000 2000.48 CH2CO+O<=>CH2(T) +CO2 2.000e+13 0.000 2294.46 CH2CO+O<=>HCCO+OH 1.000e+13 0.000 2000.48 CH2CO+OH<=>CH2OH+CO 1.020e+13 0.000 0.00 CH2CO+CH3<=>C2H5+CO 9.000e+10 0.000 0.00 HCCO+H<=>CH2(S) +CO 1.500e+14 0.000 0.00 HCCO+OH<=>CHO+CO+H 2.000e+12 0.000 0.00 HCCO+O<=>2 CO+H 9.640e+13 0.000 0.00 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+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<=>CHO+CO 2.410e+12 0.000 0.00 C2H2+CH2(S) <=>C3H3+H 8.000e+13 0.000 0.00 C2H2+CH2(S) <=>C3H4 8.000e+13 0.000 0.00 C2H2+CH2(T) <=>C3H4 1.200e+13 0.000 6620.46 C2H2+CH3<=>C3H4+H 6.740e+19 -2.100 31591.78 C3H4+O<=>CH2O+C2H2 1.000e+12 0.000 0.00 C3H4+O<=>CHO+C2H3 1.000e+12 0.000 0.00 C3H4+OH<=>CH2O+C2H3 1.000e+12 0.000 0.00 C3H4+OH<=>CHO+C2H4 1.000e+12 0.000 0.00 C3H4<=>C3H3+H 5.000e+14 0.000 88432.12 C3H5<=>C3H4+H 3.980e+13 0.000 70052.58 C3H5+H<=>C3H4+H2 1.000e+13 0.000 0.00 C3H5+O2<=>C3H4+HO2 6.000e+11 0.000 10014.34 C2H4+CH2(S) <=>C3H6 6.600e+13 0.000 0.00 C2H4+CH2(T) <=>C3H6 1.800e+10 0.000 0.00 C3H6<=>C3H5+H 1.000e+13 0.000 77915.87 C3H6<=>C2H3+CH3 3.150e+15 0.000 85803.06 H+C3H6<=>C3H5+H2 5.000e+12 0.000 1505.74 C3H6+O<=>C2H4+CH2O 5.900e+13 0.000 5019.12 C3H6+O<=>C2H5+CHO 3.600e+12 0.000 0.00 C3H6+OH<=>C2H5+CH2O 7.900e+12 0.000 0.00 C3H6+OH<=>C3H5+H2O 4.000e+12 0.000 0.00 CH3+C3H6<=>CH4+C3H5 8.960e+12 0.000 8508.60 C3H6+C2H5<=>C3H5+C2H6 1.000e+11 0.000 9201.72 N-C3H7<=>CH3+C2H4 9.600e+13 0.000 31022.94 N-C3H7<=>H+C3H6 1.250e+14 0.000 37021.99 N-C3H7+O2<=>C3H6+HO2 1.000e+12 0.000 4995.22 C4H6=>C2H2+C2H3+H 1.580e+16 0.000 109995.22 C4H6=>2 C2H3 1.800e+13 0.000 85126.67 2 C2H3=>C4H6 1.260e+13 0.000 0.00 C4H6+H=>C2H3+C2H4 5.000e+11 0.000 0.00 C4H6+H=>H2+C2H2+C2H3 6.300e+10 0.700 6001.43 C4H6+OH=>CHO+H+C3H5 5.000e+12 0.000 0.00 C4H6+CH3=>CH4+C2H2+C2H3 7.000e+13 0.000 18413.00 C3H3+CH3=>C4H6 5.000e+12 0.000 0.00 C5H8=>C3H6+C2H2 1.000e+16 0.000 72932.60 C5H8=>C3H4+C2H4 3.160e+12 0.000 57074.57 C5H8=>C3H5+C2H3 3.160e+12 0.000 57074.57 C5H8+O2=>C2H2+C3H5+HO2 3.000e+12 0.000 0.00 C5H8+O2=>C2H3+C3H4+HO2 3.000e+12 0.000 0.00 C5H8+HO2=>C2H2+C3H5+H2O2 1.000e+14 0.000 0.00 C5H8+HO2=>C2H3+C3H4+H2O2 1.000e+14 0.000 0.00 JP10=>H+C3H3+C2H4+C5H8 6.000e+16 0.000 98047.32 JP10=>H+C3H5+C2H2+C5H8 6.000e+16 0.000 98135.76 JP10=>C2H2+2 C2H4+C4H6 5.000e+16 0.000 85444.55 JP10+H=>H2+C3H3+C2H4+C5H8 1.320e+06 2.540 6766.25 JP10+O=>OH+C3H3+C2H4+C5H8 2.880e+06 2.400 5499.52 JP10+OH=>H2O+C3H3+C2H4+C5H8 1.740e+07 1.800 980.40 JP10+O2=>HO2+C3H3+C2H4+C5H8 3.980e+13 0.000 50924.95 JP10+HO2=>H2O2+C3H3+C2H4+C5H8 4.760e+04 2.550 16508.13 JP10+H=>H2+C3H5+C2H2+C5H8 2.600e+06 2.400 4471.80 JP10+O=>OH+C3H5+C2H2+C5H8 2.760e+05 2.600 1912.05 JP10+OH=>H2O+C3H5+C2H2+C5H8 3.800e+06 2.000 -597.51 JP10+O2=>HO2+C3H5+C2H2+C5H8 7.920e+13 0.000 47612.33 JP10+HO2=>H2O2+C3H5+C2H2+C5H8 1.930e+04 2.600 13907.74 CH3OH+OH<=>CH2OH+H2O 1.440e+06 2.000 -838.91 CH3OH+OH<=>CH3O+H2O 6.300e+06 2.000 1505.74 CH3OH+H<=>CH2OH+H2 1.640e+07 2.000 4517.21 CH3OH+H<=>CH3O+H2 3.830e+07 2.000 5855.64 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 END