! A 40-species skeletal mechanism for ethanol/air, with NO formation ! ! References: ! Zhang H., Hawkes E.R., Kook S., Luo Z., Lu T.F., ! "Computational investigations of the effects of thermal stratification in an ethanol-fuelled HCCI engine," ! Fuel, submitted. ! ! Bhagatwala A., Chen J.H., Lu T.F., ! “Direct numerical simulations of HCCI/SACI with ethanol,” ! Combust. Flame, 161 (7) 1826-1841, 2014. ! ELEMENTS C H N O AR HE END SPECIES H H2 O O2 OH H2O HO2 H2O2 CO CO2 CH2O HCO CH4 CH3 CH2 CH2(S) CH3O CH2CHO CH2OH C2H4 C2H3 C2H5 !=================== ethanol HO2CHO O2CHO OCHO CH3O2H CH3O2 CH3CHO CH3CO C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H3O1-2 N NO NO2 N2O !==========Methane C CH CH3OH C2H2 C2H6 HCCO CH2CO N2 REACTIONS !R1 H+O2<=>O+OH 3.547E+15 -0.41 1.660E+04 !R2 O+H2<=>H+OH 5.080E+04 2.67 6.292E+03 !R3 OH+H2<=>H+H2O 2.160E+08 1.51 3.430E+03 !R4 O+H2O<=>OH+OH 2.970E+06 2.02 1.340E+04 !R5 H2+M<=>H+H+M 4.577E+19 -1.40 1.044E+05 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ !R6 O2+M<=>O+O+M 4.420E+17 -0.63 1.189E+05 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ CH4/2/ !R7 OH+M<=>O+H+M 9.780E+17 -0.74 1.021E+05 H2/2.5/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ !R8 H2O+M<=>H+OH+M 1.907E+23 -1.83 1.185E+05 H2/.73/ H2O/12/ CH4/2/ !R9 H+O2(+M)<=>HO2(+M) 1.475E+12 0.60 0.000E+00 LOW / 3.4820E+16 -4.1100E-01 -1.1150E+03 / TROE / 5.0000E-01 1.0000E-30 1.0000E+30 1.0000E+30 / !TROE FALL-OFF REACTION H2/1.3/ H2O/14/ CO/1.9/ CO2/3.8/ CH4/2/ !R10 HO2+H<=>H2+O2 1.660E+13 0.00 8.230E+02 !R11 HO2+H<=>OH+OH 7.079E+13 0.00 2.950E+02 !R12 HO2+O<=>OH+O2 3.250E+13 0.00 0.000E+00 !R13 HO2+OH<=>H2O+O2 2.890E+13 0.00 -4.970E+02 !R14 H2O2+O2<=>HO2+HO2 1.136E+16 -0.35 4.973E+04 DUP !R15 H2O2+O2<=>HO2+HO2 2.141E+13 -0.35 3.728E+04 DUP !R16 H2O2(+M)<=>OH+OH(+M) 2.951E+14 0.00 4.843E+04 LOW / 1.2020E+17 0.0000E+00 4.5500E+04 / TROE / 5.0000E-01 1.0000E-30 1.0000E+30 1.0000E+30 / !TROE FALL-OFF REACTION H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ CH4/2/ !R17 H2O2+H<=>H2O+OH 2.410E+13 0.00 3.970E+03 !R18 H2O2+H<=>H2+HO2 2.150E+10 1.00 6.000E+03 !R19 H2O2+O<=>OH+HO2 9.550E+06 2.00 3.970E+03 !R20 H2O2+OH<=>H2O+HO2 2.000E+12 0.00 4.272E+02 DUP !R21 H2O2+OH<=>H2O+HO2 1.700E+18 0.00 2.941E+04 DUP !R22 CO+O(+M)<=>CO2(+M) 1.800E+10 0.00 2.384E+03 LOW / 1.3500E+24 -2.7880E+00 4.1910E+03 / !LINDEMANN FALL-OFF REACTION H2/2/ O2/6/ H2O/6/ CO/1.5/ CO2/3.5/ CH4/2/ !R23 CO+O2<=>CO2+O 1.050E+12 0.00 4.254E+04 !R24 CO+OH<=>CO2+H 1.784E+05 1.89 -1.158E+03 !R25 CO+HO2<=>CO2+OH 3.010E+13 0.00 2.300E+04 !R26 HCO+M<=>H+CO+M 4.750E+11 0.66 1.487E+04 H2/2/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ !R27 HCO+O2<=>CO+HO2 7.580E+12 0.00 4.100E+02 !R28 HCO+H<=>CO+H2 7.340E+13 0.00 0.000E+00 !R29 HCO+O<=>CO+OH 3.020E+13 0.00 0.000E+00 !R30 HCO+O<=>CO2+H 3.000E+13 0.00 0.000E+00 !R31 HCO+OH<=>CO+H2O 1.020E+14 0.00 0.000E+00 !R32 HCO+CH3<=>CH4+CO 2.650E+13 0.00 0.000E+00 !R33 HCO+HO2<=>CH2O+O2 2.499E+14 -0.06 1.392E+04 !R34 HCO+HO2<=>CO2+H+OH 3.000E+13 0.00 0.000E+00 !R35 O2CHO<=>HCO+O2 1.396E+29 -4.55 4.630E+04 !R36 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+12 0.00 1.166E+04 !R37 HO2CHO<=>OCHO+OH 5.010E+14 0.00 4.015E+04 !R38 H+CO2<=>OCHO 7.500E+13 0.00 2.900E+04 !R39 CH2O+CO<=>HCO+HCO 9.186E+13 0.37 7.304E+04 !R40 HCO+HCO<=>H2+CO+CO 3.000E+12 0.00 0.000E+00 !R41 HCO+H(+M)<=>CH2O(+M) 1.090E+12 0.48 -2.600E+02 LOW / 1.3500E+24 -2.5700E+00 1.4250E+03 / TROE / 7.8240E-01 2.7100E+02 2.7550E+03 6.5700E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R42 CO+H2(+M)<=>CH2O(+M) 4.300E+07 1.50 7.960E+04 LOW / 5.0700E+27 -3.4200E+00 8.4348E+04 / TROE / 9.3200E-01 1.9700E+02 1.5400E+03 1.0300E+04 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R43 CH2O+OH<=>HCO+H2O 7.820E+07 1.63 -1.055E+03 !R44 CH2O+H<=>HCO+H2 5.740E+07 1.90 2.740E+03 !R45 CH2O+O<=>HCO+OH 6.260E+09 1.15 2.260E+03 !R46 CH2O+CH3<=>HCO+CH4 3.830E+01 3.36 4.312E+03 !R47 CH2O+HO2<=>HCO+H2O2 7.100E-03 4.52 6.580E+03 !R63 CH3O(+M)<=>CH2O+H(+M) 6.800E+13 0.00 2.617E+04 LOW / 1.8670E+25 -3.0000E+00 2.4307E+04 / TROE / 9.0000E-01 2.5000E+03 1.3000E+03 1.0000E+99 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R64 CH3O+O2<=>CH2O+HO2 4.380E-19 9.50 -5.501E+03 !R67 CH3O+CH3<=>CH2O+CH4 1.200E+13 0.00 0.000E+00 !R68 CH3O+H<=>CH2O+H2 2.000E+13 0.00 0.000E+00 !R69 CH3O+HO2<=>CH2O+H2O2 3.010E+11 0.00 0.000E+00 !R70 CH2O+H(+M)<=>CH2OH(+M) 5.400E+11 0.45 3.600E+03 LOW / 1.2700E+32 -4.8200E+00 6.5300E+03 / TROE / 7.1870E-01 1.0300E+02 1.2910E+03 4.1600E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R71 CH2OH+O2<=>CH2O+HO2 1.510E+15 -1.00 0.000E+00 DUP !R72 CH2OH+O2<=>CH2O+HO2 2.410E+14 0.00 5.017E+03 DUP !R73 CH2OH+H<=>CH2O+H2 6.000E+12 0.00 0.000E+00 !R74 CH2OH+HO2<=>CH2O+H2O2 1.200E+13 0.00 0.000E+00 !R75 CH2OH+HCO<=>CH2O+CH2O 1.800E+14 0.00 0.000E+00 !R78 OH+CH2OH<=>H2O+CH2O 2.400E+13 0.00 0.000E+00 !R79 O+CH2OH<=>OH+CH2O 4.200E+13 0.00 0.000E+00 !R94 CH3+H(+M)<=>CH4(+M) 1.270E+16 -0.60 3.830E+02 LOW / 1.9816E+33 -4.7600E+00 2.4440E+03 / TROE / 7.8300E-01 7.4000E+01 2.9400E+03 6.9600E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R95 CH4+H<=>CH3+H2 6.140E+05 2.50 9.587E+03 !R96 CH4+OH<=>CH3+H2O 5.830E+04 2.60 2.190E+03 !R97 CH4+O<=>CH3+OH 1.020E+09 1.50 8.600E+03 !R98 CH4+HO2<=>CH3+H2O2 1.130E+01 3.74 2.101E+04 !R99 CH4+CH2<=>CH3+CH3 2.460E+06 2.00 8.270E+03 !R100 CH3+OH<=>CH2O+H2 8.000E+09 0.50 -1.755E+03 !R101 CH3+OH<=>CH2(S)+H2O 4.508E+17 -1.34 1.417E+03 !R102 CH3+OH<=>CH3O+H 6.943E+07 1.34 1.120E+04 !R103 CH3+OH<=>CH2OH+H 3.090E+07 1.60 4.506E+03 !R104 CH3+OH<=>CH2+H2O 5.600E+07 1.60 5.420E+03 !R105 CH3+HO2<=>CH3O+OH 1.000E+12 0.27 -6.875E+02 !R106 CH3+HO2<=>CH4+O2 1.160E+05 2.23 -3.022E+03 !R107 CH3+O<=>CH2O+H 5.540E+13 0.05 -1.360E+02 !R108 CH3+O2<=>CH3O+O 7.546E+12 0.00 2.832E+04 !R109 CH3+O2<=>CH2O+OH 2.641E+00 3.28 8.105E+03 !R110 CH3+O2(+M)<=>CH3O2(+M) 7.812E+09 0.90 0.000E+00 LOW / 6.8500E+24 -3.0000E+00 0.0000E+00 / TROE / 6.0000E-01 1.0000E+03 7.0000E+01 1.7000E+03 / !TROE FALL-OFF REACTION !R111 CH3O2+CH2O<=>CH3O2H+HCO 1.990E+12 0.00 1.166E+04 !R112 CH4+CH3O2<=>CH3+CH3O2H 1.810E+11 0.00 1.848E+04 !R114 CH3O2+CH3<=>CH3O+CH3O 5.080E+12 0.00 -1.411E+03 !R115 CH3O2+HO2<=>CH3O2H+O2 2.470E+11 0.00 -1.570E+03 !R117 CH3O2+CH3O2<=>O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03 !R118 CH3O2+H<=>CH3O+OH 9.600E+13 0.00 0.000E+00 !R119 CH3O2+O<=>CH3O+O2 3.600E+13 0.00 0.000E+00 !R121 CH3O2H<=>CH3O+OH 6.310E+14 0.00 4.230E+04 !R122 CH2(S)<=>CH2 1.000E+13 0.00 0.000E+00 !R123 CH2(S)+CH4<=>CH3+CH3 1.600E+13 0.00 -5.700E+02 !R124 CH2(S)+O2<=>CO+OH+H 7.000E+13 0.00 0.000E+00 !R125 CH2(S)+H2<=>CH3+H 7.000E+13 0.00 0.000E+00 !R126 CH2(S)+H<=>CH2+H 3.000E+13 0.00 0.000E+00 !R128 CH2(S)+O<=>CO+H+H 3.000E+13 0.00 0.000E+00 !R129 CH2(S)+OH<=>CH2O+H 3.000E+13 0.00 0.000E+00 !R130 CH2(S)+CO2<=>CH2O+CO 3.000E+12 0.00 0.000E+00 !R131 CH2+H(+M)<=>CH3(+M) 2.500E+16 -0.80 0.000E+00 LOW / 3.2000E+27 -3.1400E+00 1.2300E+03 / TROE / 6.8000E-01 7.8000E+01 1.9950E+03 5.5900E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R132 CH2+O2<=>CH2O+O 2.400E+12 0.00 1.500E+03 !R133 CH2+O2<=>CO2+H+H 5.800E+12 0.00 1.500E+03 !R134 CH2+O2<=>CO+OH+H 5.000E+12 0.00 1.500E+03 !R135 CH2+O<=>CO+H+H 5.000E+13 0.00 0.000E+00 !R159 C2H4+H(+M)<=>C2H5(+M) 1.081E+12 0.45 1.822E+03 LOW / 1.2000E+42 -7.6200E+00 6.9700E+03 / TROE / 9.7500E-01 2.1000E+02 9.8400E+02 4.3740E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R160 H2+CH3O2<=>H+CH3O2H 1.500E+14 0.00 2.603E+04 !R162 C2H5+C2H3<=>C2H4+C2H4 6.859E+11 0.11 -4.300E+03 !R163 CH3+C2H5<=>CH4+C2H4 1.180E+04 2.45 -2.921E+03 !R164 C2H5+H<=>CH3+CH3 9.690E+13 0.00 2.200E+02 !R165 C2H5+H<=>C2H4+H2 2.000E+12 0.00 0.000E+00 !R166 C2H5+O<=>CH3CHO+H 1.100E+14 0.00 0.000E+00 !R167 C2H5+HO2<=>C2H5O+OH 1.100E+13 0.00 0.000E+00 !R168 CH3O2+C2H5<=>CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 !R169 C2H5O+O2<=>CH3CHO+HO2 4.280E+10 0.00 1.097E+03 !R170 C2H5O<=>CH3+CH2O 1.321E+20 -2.02 2.075E+04 !R171 C2H5O<=>CH3CHO+H 5.428E+15 -0.69 2.223E+04 !R179 C2H5+O2<=>C2H4+HO2 3.780E+14 -1.01 4.749E+03 DUP !R180 C2H5+O2<=>C2H4+HO2 4.000E-01 3.88 1.362E+04 DUP !R182 C2H5+O2<=>CH3CHO+OH 8.265E+02 2.41 5.285E+03 !R195 C2H3O1-2<=>CH3CO 8.500E+14 0.00 1.400E+04 !R196 C2H3O1-2<=>CH2CHO 1.000E+14 0.00 1.400E+04 !R197 CH3CHO<=>CH3+HCO 7.687E+20 -1.34 8.695E+04 !R198 CH3CHO+H<=>CH3CO+H2 2.370E+13 0.00 3.642E+03 !R199 CH3CHO+O<=>CH3CO+OH 5.940E+12 0.00 1.868E+03 !R200 CH3CHO+OH<=>CH3CO+H2O 3.370E+12 0.00 -6.190E+02 !R201 CH3CHO+O2<=>CH3CO+HO2 3.010E+13 0.00 3.915E+04 !R202 CH3CHO+CH3<=>CH3CO+CH4 7.080E-04 4.58 1.966E+03 !R203 CH3CHO+HO2<=>CH3CO+H2O2 3.010E+12 0.00 1.192E+04 !R204 CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04 !R207 CH3CHO+OH<=>CH2CHO+H2O 1.720E+05 2.40 8.150E+02 !R208 CH3CO(+M)<=>CH3+CO(+M) 3.000E+12 0.00 1.672E+04 LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / !LINDEMANN FALL-OFF REACTION !R221 CH2CHO+O2<=>CH2O+CO+OH 8.950E+13 -0.60 1.012E+04 !R237 C2H3+H(+M)<=>C2H4(+M) 6.080E+12 0.27 2.800E+02 LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 / TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ !R239 C2H4+H<=>C2H3+H2 5.070E+07 1.93 1.295E+04 !R240 C2H4+O<=>CH3+HCO 8.564E+06 1.88 1.830E+02 !R241 C2H4+O<=>CH2CHO+H 4.986E+06 1.88 1.830E+02 !R242 C2H4+OH<=>C2H3+H2O 1.800E+06 2.00 2.500E+03 !R243 C2H4+CH3<=>C2H3+CH4 6.620E+00 3.70 9.500E+03 !R244 C2H4+O2<=>C2H3+HO2 4.000E+13 0.00 5.820E+04 !R246 C2H4+CH3O2<=>C2H3+CH3O2H 2.230E+12 0.00 1.719E+04 !R253 CH2(S)+CH3<=>C2H4+H 2.000E+13 0.00 0.000E+00 !R256 C2H3+O2<=>CH2O+HCO 8.500E+28 -5.31 6.500E+03 !R257 C2H3+O2<=>CH2CHO+O 5.500E+14 -0.61 5.260E+03 !R271 C2H5OH(+M)<=>CH2OH+CH3(+M) 2.000E+23 -1.68 9.640E+04 LOW / 3.1100E+85 -1.8840E+01 1.1310E+05 / TROE / 5.0000E-01 5.5000E+02 8.2500E+02 6.1000E+03 / !TROE FALL-OFF REACTION H2/2/ H2O/5/ CO/2/ CO2/3/ !R272 C2H5OH(+M)<=>C2H5+OH(+M) 2.400E+23 -1.62 9.954E+04 LOW / 5.1100E+85 -1.8800E+01 1.1877E+05 / TROE / 5.0000E-01 6.5000E+02 8.0000E+02 1.0000E+15 / !TROE FALL-OFF REACTION H2/2/ H2O/5/ CO/2/ CO2/3/ !R273 C2H5OH(+M)<=>C2H4+H2O(+M) 1.320E+05 2.52 6.066E+04 LOW / 3.0900E+55 -1.0920E+01 6.2644E+04 / TROE / 8.9700E-01 1.0000E+10 1.0000E+00 5.0000E+09 / !TROE FALL-OFF REACTION H2O/5/ !R274 C2H5OH(+M)<=>CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 LOW / 4.4600E+87 -1.9420E+01 1.1558E+05 / TROE / 9.0000E-01 9.0000E+02 1.1000E+03 3.5000E+03 / !TROE FALL-OFF REACTION H2O/5/ !R275 C2H5OH+O2<=>PC2H4OH+HO2 2.000E+13 0.00 5.280E+04 !R276 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+13 0.00 5.015E+04 !R277 C2H5OH+OH<=>PC2H4OH+H2O 1.810E+11 0.40 7.170E+02 !R278 C2H5OH+OH<=>SC2H4OH+H2O 5.560E+10 0.50 -3.800E+02 !R279 C2H5OH+OH<=>C2H5O+H2O 1.500E+10 0.80 2.534E+03 !R280 C2H5OH+H<=>PC2H4OH+H2 1.880E+03 3.20 7.150E+03 !R281 C2H5OH+H<=>SC2H4OH+H2 1.790E+05 2.53 3.420E+03 !R282 C2H5OH+H<=>C2H5O+H2 5.360E+04 2.53 4.405E+03 !R283 C2H5OH+HO2<=>PC2H4OH+H2O2 2.379E+04 2.55 1.649E+04 !R284 C2H5OH+HO2<=>SC2H4OH+H2O2 6.000E+12 0.00 1.600E+04 !R285 C2H5OH+HO2<=>C2H5O+H2O2 2.500E+12 0.00 2.400E+04 !R286 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.230E+04 2.55 1.575E+04 !R287 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 8.200E+03 2.55 1.075E+04 !R288 C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+12 0.00 2.400E+04 !R289 C2H5OH+O<=>PC2H4OH+OH 9.690E+02 3.23 4.658E+03 !R290 C2H5OH+O<=>SC2H4OH+OH 1.450E+05 2.47 8.760E+02 !R291 C2H5OH+O<=>C2H5O+OH 1.460E-03 4.73 1.727E+03 !R292 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+02 3.30 1.229E+04 !R293 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+01 3.37 7.634E+03 !R294 C2H5OH+CH3<=>C2H5O+CH4 2.035E+00 3.57 7.721E+03 !R297 PC2H4OH<=>C2H4+OH 1.047E+25 -3.99 3.039E+04 !R298 SC2H4OH+M<=>CH3CHO+H+M 1.000E+14 0.00 2.500E+04 !R299 O2C2H4OH<=>PC2H4OH+O2 3.900E+16 -1.00 3.000E+04 !R300 O2C2H4OH<=>OH+CH2O+CH2O 3.125E+09 0.00 1.890E+04 !R301 SC2H4OH+O2<=>CH3CHO+HO2 3.810E+06 2.00 1.641E+03 !R513 N+OH=NO+H 3.8E13 0.000 0 ! SKR/GLA04 FLO/HAN77,HOW/SMI80 !R514 N+O2=NO+O 6.4E09 1.000 6280 ! SKR/GLA04 BAU/DRY73 !R515 N+NO=N2+O 2.1E13 0.000 0 ! TIA/QI09 CEC05 !R551 NO+O(+M)=NO2(+M) 1.3E15 -0.750 0 ! RAS/GLA08 ALL/DRY97,NBS91 LOW /4.72E24 -2.87 1550/ ! RAS/GLA08 ALL/DRY97 (FC=0.95-1E-04*T) TROE /0.880 1E03 1E04 1E30/ ! RAS/GLA08A ! !R552 ! NO+O(+AR)=NO2(+AR) 1.3E15 -0.750 0 ! RAS/GLA08ALL/DRY97,NBS91 ! LOW /7.56E19 -1.41 0/ ! RAS/GLA08 YAR/SUT91 (FC=0.95-1E-04*T) ! TROE /0.750 1E03 1E05 1E30/ ! RAS/GLA08A !R554 NO+HO2=NO2+OH 2.1E12 0.000 -497 ! RAS/GLA08 CEC05 !R555 NO2+H=NO+OH 1.3E14 0.000 362 ! RAS/GLA08 KO/FON91 !R556 NO2+O=NO+O2 1.1E14 -0.520 0 ! RAS/GLA08 BEM/CLY74 !R561 NO2+NO2=NO+NO+O2 4.5E12 0.000 27599 ! RAS/GLA08 PAR/LIN98 !R570 N2O(+M)=N2+O(+M) 1.3E12 0.000 62570 ! SKR/GLA04 JOH/GLA92,ROH/HAN96 LOW/4.0E14 0 56600/ N2/1.7/ O2/1.4/ CO2/3.0/ H2O/12/ ! !R571 N2O+H=N2+OH 6.4E07 1.835 13492 ! PW !R572 N2O+O=NO+NO 9.2E13 0.000 27679 ! SKR/GLA04 MEA/AND00 !R573 N2O+O=N2+O2 3.7E12 0.000 15936 ! SKR/GLA04 MEA/AND00 !R574 N2O+OH=N2+HO2 1.3E-2 4.720 36560 ! SKR/GLA04 MEB/LIN96 !R576 N2O+NO=NO2+N2 5.3E05 2.230 46280 ! SKR/GLA04 MEB/LIN96! !END ! A 30-SPECIES SKELETAL MECHANISM BASED ON GRI3.0 ! ! BY TIANFENG LU ! EMAIL: TLU@ENGR.UCONN.EDU ! ! REFERENCE: ! TIANFENG LU AND CHUNG K. LAW, ! "A CRITERION BASED ON COMPUTATIONAL SINGULAR PERTURBATION ! FOR THE IDENTIFICATION OF QUASI STEADY STATE SPECIES: ! A REDUCED MECHANISM FOR METHANE OXIDATION WITH NO CHEMISTRY," ! COMBUSTION AND FLAME, VOL.154 NO.4 PP.761–774, 2008. ! !R1 = R6 earlier !!d 2O+M<=>O2+M 1.200E+17 -1.000 .00 !!d H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ !R2 = R7 earlier !!d O+H+M<=>OH+M 5.000E+17 -1.000 .00 !!d H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R3 !!O+H2<=>H+OH 3.870E+04 2.700 6260.00 !R4 !!O+HO2<=>OH+O2 2.000E+13 .000 .00 !R5 !!O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 !R6 O+CH<=>H+CO 5.700E+13 .000 .00 !R7 O+CH2<=>H+HCO 8.000E+13 .000 .00 !R8 O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 !R9 O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 !R10 !!O+CH3<=>H+CH2O 5.060E+13 .000 .00 !R11 !!O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 !R12 !!O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 !! LOW/ 6.020E+14 .000 3000.00/ !!H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ !R13 !!O+HCO<=>OH+CO 3.000E+13 .000 .00 !R14 !!O+HCO<=>H+CO2 3.000E+13 .000 .00 !R15 !!O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 !R16 !!O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 !R17 O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 !R18 O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 !R19 O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 !R20 O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 !R21 O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 !R22 O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 !R23 !!O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 !R24 O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 !R25 O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 !R26 O+HCCO<=>H+2CO 1.000E+14 .000 .00 !R27 O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 !R28 O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 !R29 !!O2+CO<=>O+CO2 2.500E+12 .000 47800.00 !R30 !!O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 !R31 !!H+O2+M<=>HO2+M 2.800E+18 -.860 .00 !!O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ !R32 H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 !R33 H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 !R34 H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 !R35 !!H+O2<=>O+OH 2.650E+16 -.6707 17041.00 !R36 !!2H+M<=>H2+M 1.000E+18 -1.000 .00 !!H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ !R37 2H+H2<=>2H2 9.000E+16 -.600 .00 !R38 2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 !R39 2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 !R40 !!H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 !!H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ !R41 H+HO2<=>O+H2O 3.970E+12 .000 671.00 !R42 !!H+HO2<=>O2+H2 4.480E+13 .000 1068.00 !R43 !!H+HO2<=>2OH 0.840E+14 .000 635.00 !R44 !!H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 !R45 !!H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 !R46 H+CH<=>C+H2 1.650E+14 .000 .00 !R47 !!H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 !! LOW / 1.040E+26 -2.760 1600.00/ !! TROE/ .5620 91.00 5836.00 8552.00/ !! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R48 H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 !R49 !!H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 !! LOW / 2.620E+33 -4.760 2440.00/ !! TROE/ .7830 74.00 2941.00 6964.00 / !!H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R50 !!H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 !R51 !!H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 !! LOW / 2.470E+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/ !R52 !!H+HCO<=>H2+CO 7.340E+13 .000 .00 !R53 !!H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 !! 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/ !R54 !!H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 !! LOW / 2.200E+30 -4.800 5560.00/ !! TROE/ .7580 94.00 1555.00 4200.00 / !! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R55 !! H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 !R56 H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 LOW / 4.360E+31 -4.650 5080.00/ TROE/ .600 100.00 90000.0 10000.0 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R57 !! H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 !R58 !! H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 !R59 H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 !R60 H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 LOW / 4.660E+41 -7.440 14080.0/ TROE/ .700 100.00 90000.0 10000.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R61 H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 !R62 !! H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 !R63 !! H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 !R64 H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 !R65 H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 !R66 H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 !R67 H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 LOW / 3.800E+40 -7.270 7220.00/ TROE/ .7507 98.50 1302.00 4167.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R68 !!H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 !! LOW / 1.400E+30 -3.860 3320.00/ !! TROE/ .7820 207.50 2663.00 6095.00 / !! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R69 H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 !R70 !! H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 !! LOW / 0.600E+42 -7.620 6970.00/ !! TROE/ .9753 210.00 984.00 4374.00 / !! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R71 !! H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 !R72 H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 LOW / 1.990E+41 -7.080 6685.00/ TROE/ .8422 125.00 2219.00 6882.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R73 !! H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 !R74 H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 !R75 H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 !R76 H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 !R77 H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 !R78 !!H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 !! LOW / 5.070E+27 -3.420 84350.00/ !! TROE/ .9320 197.00 1540.00 10300.00 / !! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R79 !! OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 !R80 !!x2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 !!x LOW / 2.300E+18 -.900 -1700.00/ !!x TROE/ .7346 94.00 1756.00 5182.00 / !!x H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R81 !!x2OH<=>O+H2O 3.570E+04 2.400 -2110.00 !R82 !!OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 !! DUPLICATE !R83 OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 DUPLICATE !R84 OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 DUPLICATE !R85 OH+C<=>H+CO 5.000E+13 .000 .00 !R86 OH+CH<=>H+HCO 3.000E+13 .000 .00 !R87 OH+CH2<=>H+CH2O 2.000E+13 .000 .00 !R88 OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 !R89 !!OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 !R90 OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 LOW / 4.000E+36 -5.920 3140.00/ TROE/ .4120 195.0 5900.00 6394.00/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R91 !!OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 !R92 !!OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 !R93 !! OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 !R94 !! OH+CO<=>H+CO2 4.760E+07 1.228 70.00 !R95 !! OH+HCO<=>H2O+CO 5.000E+13 .000 .00 !R96 !! OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 !R97 !! OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 !R98 OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 !R99 OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 !R100 OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 !R101 OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 !R102 OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 !R103 OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 !R104 !! OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 !R105 OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 !R106 OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 !R107 2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 DUPLICATE !R108 2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 DUPLICATE !R109 HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 !R110 !!HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 !R111 !!HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 !R112 !!HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 !R113 !! HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 !R114 C+O2<=>O+CO 5.800E+13 .000 576.00 !R115 C+CH3<=>H+C2H2 5.000E+13 .000 .00 !R116 CH+O2<=>O+HCO 6.710E+13 .000 .00 !R117 CH+H2<=>H+CH2 1.080E+14 .000 3110.00 !R118 CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 !R119 CH+CH2<=>H+C2H2 4.000E+13 .000 .00 !R120 CH+CH3<=>H+C2H3 3.000E+13 .000 .00 !R121 CH+CH4<=>H+C2H4 6.000E+13 .000 .00 !R122 CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 LOW / 2.690E+28 -3.740 1936.00/ TROE/ .5757 237.00 1652.00 5069.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R123 CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 !R124 CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 !R125 CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 !R126 !!CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 !R127 CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 !R128 2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 !R129 CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 !R130 !!CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 !R131 CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 LOW / 2.690E+33 -5.110 7095.00/ TROE/ .5907 275.00 1226.00 5185.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R132 CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 !R133 CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 !R134 !!CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 !R135 CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 !R136 !!CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 !R137 CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 LOW / 1.880E+38 -6.360 5040.00/ TROE/ .6027 208.00 3922.00 10180.0 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R138 CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 !R139 !!CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 !R140 !!CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 !R141 CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 !R142 CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 !R143 !!CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 !R144 CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 !R145 !!CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 !R146 !!CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 !R147 !!CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 !R148 2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 LOW / 3.400E+41 -7.030 2762.00/ TROE/ .6190 73.20 1180.00 9999.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R149 !!2CH3<=>H+C2H5 6.840E+12 .100 10600.00 !R150 !!CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 !R151 !!CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 !R152 CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 !R153 CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 !R154 !!CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 !R155 CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 !R156 HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 !R157 !!HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 !!H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R158 !!HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 !R159 !!CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 !R160 !!CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 !R161 !!C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 !R162 C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 LOW / 1.580E+51 -9.300 97800.00/ TROE/ .7345 180.00 1035.00 5417.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R163 !!C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 !R164 HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 !R165 2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 !R166 O+CH3=>H+H2+CO 3.370E+13 .000 .00 !R167 !!O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 !R168 !!OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 !! DUPLICATE !R169 !!OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 !R170 CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 LOW/ 4.820E+25 -2.80 590.0 / TROE/ .578 122.0 2535.0 9365.0 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ !R171 !!CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 !R172 !!CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 !R173 CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 !R174 CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 !R175 !!C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 !R176 C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 !R177 H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 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/ !R178 O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 !R179 !!O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 !R180 O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 !R181 H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 !R182 H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 !R183 OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 !R184 !!OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 END