! [Hoyermann, K., Mauss, F., Zeuch, T, "A detailed chemical reaction mechanism ! for the oxidation of hydrocarbons and its application to the analysis of benzene ! formation in fuel-rich premixed laminar acetylene and propene flames", ! Phys. Chem. Chem. Phys., 2004, 1-13] ELEMENTS C H O N AR END SPECIES H O OH HO2 H2O2 CH HCO CH2-P CH2-S CH2O CH3 CH3O CH2OH CH3O2 CH4 CH3OH CH3O2H C2H C2O HCCO C2H2 CH2CO C2H3 CH2CHO CH3CO C2H4 CH3CHO C2H5 C2H6 CH2CH2OH CH3CHOH C2H5OH C2H5O C3H2 C3H3 C3H4 C3H4P C3H5 C3H6 N-C3H7 I-C3H7 C3H8 C4H C4H2 H2C4O N-C4H3 I-C4H3 C4H4 N-C4H5 I-C4H5 C4H6 C4H612 C4H7 C4H8-1 C4H8-2 C-2-C4H8 C4H9-1 C4H9-2 C4H10 C5H2 C5H3 C5H5 C5H6 C5H4O C5H5O C5H4OH C6H C6H2 C6H3 C6H4-1 C-C6H4 N-C6H5 I-C6H5 C6H6-1 N-C6H7 I-C6H7 C-C6H7 C6H8 C6H9-2 C6H9-1 C6H10 C6H5O C6H5OH A1 A1- A1C2H A1C2H- A1C2H* N-A1C2H2 I-A1C2H2 C CO CO2 H2 H2O O2 AR N2 END reactions !------------------------------------------------------------------------------- !"Knallgas"-Chemistry !------------------------------------------------------------------------------- H+O2=O+OH 2.000E+14 0.00 1.679E+04 O+H2=H+OH 5.100E+04 2.67 6.282E+03 OH+H2=H+H2O 1.000E+08 1.60 3.296E+03 OH+OH=O+H2O 1.500E+09 1.14 1.003E+02 H+O2+M=HO2+M 2.300E+18 -0.80 0.000E+00 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+HO2=OH+OH 1.500E+14 0.00 1.003E+03 H+HO2=H2+O2 2.500E+13 0.00 6.927E+02 H+HO2=O+H2O 3.000E+13 0.00 1.720E+03 O+HO2=OH+O2 1.800E+13 0.00 -4.060E+02 !reference: 2002Curan OH+HO2=H2O+O2 2.890E+13 0.00 -4.999E+02 HO2+HO2=H2O2+O2 4.200E+14 0.00 1.199E+04 DUPLICATE HO2+HO2=H2O2+O2 2.500E+11 0.00 -1.242E+03 DUPLICATE OH+OH(+M)=H2O2(+M) 1.236E+14 -0.37 0.000E+00 LOW / 3.041E+30 -4.63 2.049E+03 / TROE / 0.47 1.000E+02 2.000E+03 1.000E+15 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+H2O2=HO2+H2 1.700E+12 0.00 3.750E+03 H+H2O2=OH+H2O 1.000E+13 0.00 3.583E+03 O+H2O2=OH+HO2 2.800E+13 0.00 6.401E+03 OH+H2O2=HO2+H2O 5.400E+12 0.00 1.003E+03 H+H+M=H2+M 1.800E+18 -1.00 0.000E+00 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+OH+M=H2O+M 2.200E+22 -2.00 0.000E+00 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+O+M=O2+M 2.900E+17 -1.00 0.000E+00 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ !---------------------------------------------------------------------------- !CO/CO2 reactions !---------------------------------------------------------------------------- OH+CO=H+CO2 6.000E+06 1.50 -7.404E+02 HO2+CO=OH+CO2 1.500E+14 0.00 2.357E+04 O+CO+M=CO2+M 7.100E+13 0.00 -4.538E+03 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ !---------------------------------------------------------------------------- !C Reactions !---------------------------------------------------------------------------- CO+O2=O+CO2 2.500E+12 0.00 4.777E+04 H+CH=C+H2 1.500E+14 0.00 0.000E+00 !---------------------------------------------------------------------------- !CH Reactions !---------------------------------------------------------------------------- C+O2=O+CO 5.000E+13 0.00 0.000E+00 O+CH=H+CO 4.000E+13 0.00 0.000E+00 CH+O2=O+HCO 3.000E+13 0.00 0.000E+00 CH+CO2=HCO+CO 3.400E+12 0.00 6.927E+02 CH+H2O=OH+CH2-S 1.100E+12 0.00 -7.643E+02 CH+H2O=H+CH2O 4.600E+12 0.00 -7.643E+02 OH+CH=H+HCO 3.000E+13 0.00 0.000E+00 !---------------------------------------------------------------------------- !HCO Reactions !---------------------------------------------------------------------------- HCO+M=H+CO+M 7.100E+14 0.00 1.679E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+HCO=CO+H2 9.000E+13 0.00 0.000E+00 O+HCO=OH+CO 3.000E+13 0.00 0.000E+00 O+HCO=H+CO2 3.000E+13 0.00 0.000E+00 OH+HCO=CO+H2O 1.000E+14 0.00 0.000E+00 HCO+O2=HO2+CO 1.548E+04 2.38 -1.529E+03 HCO+HCO=CH2O+CO 3.000E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !CH2-S Reactions in Lund Format.: 3-CH2 !----------------------------------------------------------------------------- H+CH2-S=CH+H2 6.000E+12 0.00 -1.791E+03 O+CH2-S=>H+H+CO 8.400E+12 0.00 0.000E+00 CH2-S+O2=H+OH+CO 1.650E+21 -3.30 2.866E+03 CH2-S+O2=CO2+H2 2.630E+21 -3.30 2.866E+03 CH2-S+O2=CO+H2O 2.240E+22 -3.30 2.866E+03 CH2-S+O2=O+CH2O 3.290E+21 -3.30 2.866E+03 CH2-S+O2=H+H+CO2 3.290E+21 -3.30 2.866E+03 CH2-S+CH2-S=C2H2+H2 1.200E+13 0.00 8.121E+02 CH2-S+CH2-S=H+H+C2H2 1.100E+14 0.00 8.121E+02 CH2-S+CH3=H+C2H4 4.200E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !CH2-P Reactions in Lund Format: 1-CH2 !------------------------------------------------------------------------------- CH2-P+M=CH2-S+M 9.000E+12 0.00 0.000E+00 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2-P+H2=H+CH3 7.000E+13 0.00 0.000E+00 CH2-P+O2=H+OH+CO 3.100E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !CH2O Reactions !------------------------------------------------------------------------------- CH2O+M=H+HCO+M 5.000E+16 0.00 7.643E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2O=HCO+H2 3.200E+10 1.05 3.272E+03 O+CH2O=OH+HCO 4.200E+11 0.57 2.771E+03 CH2O+CH3=HCO+CH4 1.000E+11 0.00 6.091E+03 OH+CH2O=HCO+H2O 6.022E+12 0.00 0.000E+00 HO2+CH2O=H2O2+HCO 4.124E+04 2.50 1.020E+04 CH2O+O2=HO2+HCO 6.000E+13 0.00 4.077E+04 !----------------------------------------------------------------------------- !CH3 reactions !----------------------------------------------------------------------------- CH3+M=H+CH2-S+M 1.000E+16 0.00 9.052E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+M=CH+H2+M 6.900E+14 0.00 8.240E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+CH3=H+CH2O 4.600E+13 0.00 0.000E+00 O+CH3=H+CO+H2 3.800E+13 0.00 0.000E+00 CH3+O2=OH+CH2O 3.400E+11 0.00 8.933E+03 OH+CH3=H+CH3O 1.260E+14 0.00 1.548E+04 HO2+CH3=OH+CH3O 1.800E+13 0.00 0.000E+00 !reference = "wa" !next value obtained from Kassel at P = 1.00 bar !H+CH3=CH4 1.930E+36 -7.00 9.076E+03 !next value obtained from Kassel at P = 3.00 bar ! H+CH3=CH4 4.590E+35 -6.70 9.387E+03 !next value obtained from Kassel at P = 9.00 bar H+CH3=CH4 8.340E+33 -6.10 9.081E+03 !next value obtained from Kassel at P = 20.00 bar ! H+CH3=CH4 2.500E+32 -5.60 8.723E+03 !next value obtained from Kassel at P = 50.0 bar ! H+CH3=CH4 1.390E+30 -4.90 7.837E+03 !reference = "wa" !next value obtained from Kassel at P = 1.00 bar !CH3+CH3=C2H6 1.690E+53 -12.00 1.940E+04 !next value obtained from Kassel at P = 3.00 bar !CH3+CH3=C2H6 1.320E+49 -10.70 1.808E+04 !next value obtained from Kassel at P = 9.00 bar CH3+CH3=C2H6 8.320E+43 -9.10 1.600E+04 !next value obtained from Kassel at P = 20.00 bar ! CH3+CH3=C2H6 1.840E+39 -7.70 1.381E+04 !next value obtained from Kassel at P = 50.0 bar ! CH3+CH3=C2H6 3.370E+33 -6.00 1.081E+04 CH3+CH3=>C2H4+H2 2.000E+16 0.00 3.201E+04 HO2+CH3=CH4+O2 3.600E+12 0.00 0.000E+00 CH3O(+M)=H+CH2O(+M) 5.450E+13 0.00 1.350E+04 LOW / 2.344E+25 -2.70 3.060E+04 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ !----------------------------------------------------------------------------- !CH3O reactions !----------------------------------------------------------------------------- H+CH3O=CH2O+H2 1.800E+13 0.00 0.000E+00 CH3O+O2=HO2+CH2O 4.000E+10 0.00 2.126E+03 CH2O+CH3O=>HCO+CH3OH 6.000E+11 0.00 3.296E+03 HCO+CH3OH=>CH2O+CH3O 6.500E+09 0.00 1.366E+04 O+CH3O=CH3+O2 1.100E+13 0.00 0.000E+00 O+CH3O=OH+CH2O 1.400E+12 0.00 0.000E+00 !----------------------------------------------------------------------------- !CH2OH reactions !----------------------------------------------------------------------------- CH2OH+M=H+CH2O+M 5.000E+13 0.00 2.508E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2OH=CH2O+H2 3.000E+13 0.00 0.000E+00 CH2OH+O2=HO2+CH2O 1.000E+13 0.00 7.165E+03 !----------------------------------------------------------------------------- !CH3O2 reactions !----------------------------------------------------------------------------- CH3O2+M=>CH3+O2+M 7.240E+16 0.00 2.654E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+O2+M=>CH3O2+M 1.410E+16 0.00 -1.099E+03 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2O+CH3O2=>HCO+CH3O2H 1.300E+11 0.00 9.004E+03 HCO+CH3O2H=>CH2O+CH3O2 2.500E+10 0.00 1.010E+04 CH3+CH3O2=>CH3O+CH3O 3.800E+12 0.00 -1.194E+03 CH3O+CH3O=>CH3+CH3O2 2.000E+10 0.00 0.000E+00 HO2+CH3O2=>CH3O2H+O2 4.600E+10 0.00 -2.603E+03 CH3O2H+O2=>HO2+CH3O2 3.000E+12 0.00 3.900E+04 CH3O2+CH3O2=>CH2O+CH3OH+O2 1.800E+12 0.00 0.000E+00 CH3O2+CH3O2=>CH3O+CH3O+O2 3.700E+12 0.00 2.197E+03 !----------------------------------------------------------------------------- !CH4 reactions !----------------------------------------------------------------------------- H+CH4=CH3+H2 1.300E+04 3.00 8.981E+03 O+CH4=OH+CH3 6.923E+08 1.56 8.479E+03 OH+CH4=CH3+H2O 1.600E+07 1.83 2.771E+03 HO2+CH4=H2O2+CH3 1.100E+13 0.00 2.463E+04 CH2-S+CH4=CH3+CH3 1.300E+13 0.00 9.530E+03 CH+CH4=H+C2H4 3.000E+13 0.00 -4.060E+02 !----------------------------------------------------------------------------- !CH3OH reactions !----------------------------------------------------------------------------- !Lars values addet from Lund format and new values changed from KJ to cal ! next value obtained from Kassel at P = 0.0267 bar. ! CH3OH =CH3 +OH 2.170E+24 -3.30 8.791E+004 ! next value obtained from Kassel at P = 0.12 bar. ! CH3OH =CH3 +OH 3.670E+26 -3.70 9.111E+004 ! next value obtained from Kassel at P = 1 bar. ! CH3OH =CH3 +OH 9.510E+29 -4.30 9.654E+004 ! next value obtained from Kassel at P = 3 bar. ! CH3OH =CH3 +OH 2.330E+29 -4.00 9.725E+004 ! next value obtained from Kassel at P = 9 bar. CH3OH =CH3 +OH 8.440E+27 -3.50 9.706E+004 ! next value obtained from Kassel at P = 20 bar. ! CH3OH =CH3 +OH 2.090E+26 -3.00 9.637E+004 ! next value obtained from Kassel at P = 50 bar. ! CH3OH =CH3 +OH 4.790E+24 -2.50 9.558E+004 !------------------------------------------------------------------------------ !old: CH3OH=OH+CH3 4.790E+24 -2.50 9.556E+04 H+CH3OH=CH2OH+H2 4.000E+13 0.00 6.091E+03 O+CH3OH=OH+CH2OH 1.000E+13 0.00 4.681E+03 OH+CH3OH=CH2OH+H2O 1.000E+13 0.00 1.696E+03 HO2+CH3OH=>H2O2+CH2OH 6.200E+12 0.00 1.937E+04 H2O2+CH2OH=>HO2+CH3OH 1.000E+07 1.70 1.144E+04 CH3+CH3OH=CH2OH+CH4 9.000E+12 0.00 9.817E+03 CH3O+CH3OH=>CH2OH+CH3OH 2.000E+11 0.00 6.998E+03 CH2OH+CH3OH=>CH3O+CH3OH 2.200E+04 1.70 1.084E+04 CH2O+CH3OH=>CH3O+CH3O 1.530E+12 0.00 7.958E+04 CH3O+CH3O=>CH2O+CH3OH 3.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------ !CH3O2H reactions !------------------------------------------------------------------------------ CH3O2H=OH+CH3O 4.000E+15 0.00 4.311E+04 OH+CH3O2H=CH3O2+H2O 2.600E+12 0.00 0.000E+00 !------------------------------------------------------------------------------ !C2H reactions !------------------------------------------------------------------------------ O+C2H=CH+CO 1.000E+13 0.00 0.000E+00 C2H+O2=O+HCCO 3.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------ !HCCO reactions !------------------------------------------------------------------------------ HCCO=CH+CO 5.000E+15 0.00 5.876E+04 H+HCCO=CH2-S+CO 1.450E+14 0.00 0.000E+00 O+HCCO=>H+CO+CO 9.600E+13 0.00 0.000E+00 HCCO+O2=>H+CO+CO2 6.000E+12 0.00 8.598E+02 !------------------------------------------------------------------------------ !C2H2 reactions !------------------------------------------------------------------------------ C2H2+M=H+C2H+M 3.600E+16 0.00 1.065E+05 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H2=C2H+H2 6.030E+13 0.00 2.780E+04 OH+C2H2=C2H+H2O 9.000E+13 0.00 1.295E+04 O+C2H2=CH2-S+CO 2.000E+06 2.10 1.562E+03 O+C2H2=H+HCCO 5.200E+06 2.10 1.562E+03 C2H2+O2=OH+HCCO 2.000E+08 1.50 3.009E+04 C2H+C2H2=H+C4H2 3.000E+14 0.00 0.000E+00 !------------------------------------------------------------------------------ !CH2CO reactions !------------------------------------------------------------------------------ CH2CO+M=CH2-S+CO+M 1.000E+16 0.00 5.923E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2CO=CH3+CO 1.800E+13 0.00 3.368E+03 O+CH2CO=HCO+HCO 2.300E+12 0.00 1.361E+03 OH+CH2CO=HCO+CH2O 1.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------ !C2H3 reactions !------------------------------------------------------------------------------ !reference = "wa" !next value obtained from Kassel at P = 1.00 bar ! C2H3=H+C2H2 4.730E+40 -8.80 4.646E+04 !next value obtained from Kassel at P = 3.00 bar ! C2H3=H+C2H2 1.890E+42 -9.10 4.766E+04 !next value obtained from Kassel at P = 9.00 bar C2H3=H+C2H2 3.630E+43 -9.30 4.905E+04 !next value obtained from Kassel at P = 20.00 bar ! C2H3=H+C2H2 4.370E+43 -9.20 4.975E+04 !next value obtained from Kassel at P = 50.00 bar ! C2H3=H+C2H2 9.500E+44 -9.50 5.246E+04 H+C2H3=C2H2+H2 1.200E+13 0.00 0.000E+00 O+C2H3=OH+C2H2 1.000E+13 0.00 0.000E+00 OH+C2H3=C2H2+H2O 5.000E+13 0.00 0.000E+00 O+C2H3=CH3+CO 1.000E+13 0.00 0.000E+00 O+C2H3=HCO+CH2-S 1.000E+13 0.00 0.000E+00 C2H3+O2=HCO+CH2O 4.580E+16 -1.39 1.013E+03 C2H3+O2=O+CH2CHO 3.030E+11 0.29 1.099E+01 C2H3+O2=HO2+C2H2 1.337E+06 1.61 -3.838E+02 !------------------------------------------------------------------------------- !CH3O reactions !------------------------------------------------------------------------------- !reference = "wa" !next value obtained from Kassel at P = 1.00 bar ! CH3CO=CH3+CO 2.320E+26 -5.00 1.794E+04 !next value obtained from Kassel at P = 3.00 bar ! CH3CO=CH3+CO 4.370E+27 -5.20 1.933E+04 !next value obtained from Kassel at P = 9.00 bar CH3CO=CH3+CO 8.790E+28 -5.40 2.110E+04 !next value obtained from Kassel at P = 20.00 bar ! CH3CO=CH3+CO 2.400E+29 -5.40 2.220E+04 !next value obtained from Kassel at P = 50.00 bar ! CH3CO=CH3+CO 7.320E+29 -5.40 2.350E+04 H+CH3CO=CH2CO+H2 2.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !CH2CHO reactions !------------------------------------------------------------------------------- H+CH2CHO=CH2CO+H2 2.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !C2H4 reactions !------------------------------------------------------------------------------- C2H4+M=C2H2+H2+M 7.500E+17 0.00 7.949E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H3=C2H4 8.000E+13 0.00 0.000E+00 H+C2H4=C2H3+H2 5.400E+14 0.00 1.502E+04 OH+C2H4=C2H3+H2O 2.200E+13 0.00 5.947E+03 O+C2H4=H+CH2CHO 4.730E+06 1.88 1.827E+02 O+C2H4=HCO+CH3 8.100E+06 1.88 1.827E+02 O+C2H4=CH2CO+H2 6.800E+05 1.88 1.827E+02 CH2-P+CH3=H+C2H4 1.600E+13 0.00 -5.685E+02 !------------------------------------------------------------------------------- !CH3CHO reactions !------------------------------------------------------------------------------- CH3CHO+M=HCO+CH3+M 7.000E+15 0.00 8.188E+04 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH3CHO=CH3CO+H2 2.100E+09 1.16 2.412E+03 H+CH3CHO=CH2CHO+H2 2.000E+09 1.16 2.412E+03 O+CH3CHO=OH+CH3CO 5.000E+12 0.00 1.815E+03 O+CH3CHO=OH+CH2CHO 8.000E+11 0.00 1.815E+03 OH+CH3CHO=CH3CO+H2O 2.300E+10 0.73 -1.123E+03 HO2+CH3CHO=H2O2+CH3CO 3.010E+12 0.00 1.194E+04 CH3CHO+O2=HO2+CH3CO 4.000E+13 0.00 3.924E+04 CH2-S+CH3CHO=CH3+CH3CO 2.500E+12 0.00 3.798E+03 CH3+CH3CHO=CH4+CH3CO 2.000E-06 5.64 2.460E+03 !------------------------------------------------------------------------------- !C2H5 reactions !------------------------------------------------------------------------------- !reference = "wa" ! next value obtained from Kassel at P = 0.0253 BAR !C2H5 =C2H4 +H 2.650E+42 -9.5 5.017E+004 ! next value obtained from Kassel at P = 0.12 BAR !C2H5 =C2H4 +H 1.760E+43 -9.5 5.148E+004 ! next value obtained from Kassel at P = 1.00 BAR ! C2H5=H+C2H4 1.020E+43 -9.10 5.354E+04 !next value obtained from Kassel at P = 3.00 bar ! C2H5=H+C2H4 6.090E+41 -8.60 5.410E+04 ! next value obtained from Kassel at P = 9.00 BAR C2H5=H+C2H4 6.670E+39 -7.90 5.424E+04 ! next value obtained from Kassel at P = 20.0 BAR ! C2H5=H+C2H4 2.070E+37 -7.10 5.354E+04 ! next value obtained from Kassel at P = 50.0 BAR ! C2H5=H+C2H4 1.230E+34 -6.10 5.236E+04 CH3+C2H5=CH4+C2H4 1.140E+12 0.00 0.000E+00 C2H5+C2H5=C2H4+C2H6 1.400E+12 0.00 0.000E+00 C2H5+O2=HO2+C2H4 1.100E+10 0.00 -1.505E+03 CH3+CH3=H+C2H5 3.000E+13 0.00 1.349E+04 O+C2H5=H+CH3CHO 4.600E+13 0.00 0.000E+00 O+C2H5=CH2O+CH3 3.300E+13 0.00 0.000E+00 O+C2H5=OH+C2H4 2.500E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !C2H5O reactions !------------------------------------------------------------------------------- C2H5O=H+CH3CHO 2.510E+14 0.00 2.317E+04 C2H5O=CH2O+CH3 1.000E+15 0.00 2.159E+04 C2H5O+O2=HO2+CH3CHO 5.010E+12 0.00 3.989E+03 OH+C2H5O=CH3CHO+H2O 1.320E+12 0.00 0.000E+00 H+C2H5O=CH3CHO+H2 1.800E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !CH3CHOOH reactions !------------------------------------------------------------------------------- CH3CHOH=H+CH3CHO 1.000E+14 0.00 2.508E+04 H+CH3CHOH=CH3CHO+H2 3.000E+13 0.00 0.000E+00 OH+CH3CHOH=CH3CHO+H2O 1.510E+13 0.00 0.000E+00 O+CH3CHOH=OH+CH3CHO 1.200E+14 0.00 0.000E+00 CH3CHOH+O2=HO2+CH3CHO 1.200E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !CH2CH2OH reactions !------------------------------------------------------------------------------- CH2CH2OH=OH+C2H4 1.000E+14 0.00 3.344E+04 H+CH2CH2OH=CH3CHO+H2 5.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !C2H6 reactions !------------------------------------------------------------------------------- H+C2H6=C2H5+H2 1.400E+09 1.50 7.428E+03 O+C2H6=OH+C2H5 1.000E+09 1.50 5.828E+03 OH+C2H6=C2H5+H2O 7.200E+06 2.00 8.598E+02 CH2-S+C2H6=CH3+C2H5 2.200E+13 0.00 8.670E+03 CH3+C2H6=CH4+C2H5 1.500E-07 6.00 6.067E+03 HO2+C2H6=H2O2+C2H5 1.700E+13 0.00 2.052E+04 C2H6+O2=HO2+C2H5 6.000E+13 0.00 5.183E+04 !------------------------------------------------------------------------------- !C2H5OH reactions !------------------------------------------------------------------------------- C2H5OH=CH3+CH2OH 2.510E+16 0.00 8.431E+04 OH+C2H5OH=CH3CHOH+H2O 5.250E+06 2.00 4.538E+02 OH+C2H5OH=C2H5O+H2O 1.150E+06 2.00 9.076E+02 OH+C2H5OH=CH2CH2OH+H2O 8.130E+06 2.00 6.927E+02 O+C2H5OH=OH+CH3CHOH 7.940E+12 0.00 3.248E+03 O+C2H5OH=OH+C2H5O 4.790E+13 0.00 6.855E+03 O+C2H5OH=OH+CH2CH2OH 1.000E+14 0.00 7.476E+03 H+C2H5OH=CH3CHOH+H2 4.400E+12 0.00 4.562E+03 H+C2H5OH=C2H5+H2O 5.900E+11 0.00 3.439E+03 HO2+C2H5OH=H2O2+CH3CHOH 6.300E+12 0.00 1.937E+04 CH3+C2H5OH=CH4+CH3CHOH 2.040E+11 0.00 8.694E+03 CH3+C2H5OH=CH4+CH2CH2OH 2.040E+11 0.00 8.694E+03 CH3+C2H5OH=CH4+C2H5O 7.490E+10 0.00 9.387E+03 CH3O+C2H5OH=CH3OH+CH3CHOH 2.000E+11 0.00 6.998E+03 CH2O+C2H5OH=CH3O+C2H5O 1.530E+12 0.00 7.958E+04 C2H5OH+C2H5O=CH3CHOH+C2H5OH 2.000E+11 0.00 6.998E+03 !------------------------------------------------------------------------------- ! C2H2 reactions !------------------------------------------------------------------------------- CH+C2H2=H+C3H2 3.000E+13 0.00 -1.194E+02 !------------------------------------------------------------------------------- ! C3H3 reactions !------------------------------------------------------------------------------- CH+C2H2=C3H3 5.000E+12 0.00 -1.194E+02 CH2-P+C2H2=H+C3H3 6.000E+13 0.00 0.000E+00 CH2-S+C2H2=H+C3H3 1.600E+13 0.00 6.592E+03 O+C3H3=>C2H3+CO 3.800E+13 0.00 0.000E+00 C3H3+O2=>CH2O+HCCO 1.000E+11 0.00 2.866E+03 H+C3H4P=CH3+C2H2 1.000E+13 0.00 2.388E+03 CH2-S+C2H2=C3H4P 2.000E+12 0.00 6.616E+03 CH2-P+C2H2=C3H4P 6.000E+13 0.00 0.000E+00 H+C3H4P=C3H3+H2 1.000E+12 0.00 1.500E+03 OH+C3H4P=C3H3+H2O 3.000E+12 0.00 0.000E+00 CH3+C3H4P=CH4+C3H3 2.000E+12 0.00 7.691E+03 C2H+C3H4P=C2H2+C3H3 1.000E+12 0.00 0.000E+00 C2H3+C3H4P=C2H4+C3H3 1.000E+12 0.00 7.691E+03 O+C3H4P=CH2O+C2H2 1.000E+12 0.00 0.000E+00 O+C3H4P=HCO+C2H3 1.000E+12 0.00 0.000E+00 OH+C3H4P=CH2O+C2H3 1.000E+12 0.00 0.000E+00 OH+C3H4P=HCO+C2H4 1.000E+12 0.00 0.000E+00 C3H4=C3H4P 2.000E+13 0.00 6.200E+04 H+C3H4=CH3+C2H2 1.000E+13 0.00 2.388E+03 CH2-S+C2H2=C3H4 4.000E+12 0.00 6.616E+03 CH2-P+C2H2=C3H4 6.000E+13 0.00 0.000E+00 H+C3H4=C3H3+H2 1.000E+12 0.00 1.500E+03 OH+C3H4=C3H3+H2O 6.000E+12 0.00 0.000E+00 CH3+C3H4=CH4+C3H3 2.000E+12 0.00 7.691E+03 C2H+C3H4=C2H2+C3H3 1.000E+13 0.00 0.000E+00 O+C3H4=CH2O+C2H2 1.000E+12 0.00 0.000E+00 O+C3H4=HCO+C2H3 1.000E+12 0.00 0.000E+00 OH+C3H4=CH2O+C2H3 1.000E+12 0.00 0.000E+00 OH+C3H4=HCO+C2H4 1.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------- ! C3H5 reactions !------------------------------------------------------------------------------- C3H5=H+C3H4 3.980E+13 0.00 7.001E+04 H+C3H5=C3H4+H2 3.000E+13 0.00 0.000E+00 C3H5+O2=HO2+C3H4 6.000E+11 0.00 1.001E+04 !------------------------------------------------------------------------------- ! C3H6 reactions !------------------------------------------------------------------------------- C3H6=CH3+C2H3 8.000E+14 0.00 8.797E+04 C3H6=C3H4+H2 4.000E+13 0.00 7.994E+04 C3H6=CH4+C2H2 3.500E+12 0.00 6.996E+04 C3H6=H+C3H5 5.000E+13 0.00 7.994E+04 H+C3H6=C3H5+H2 1.700E+05 2.50 2.484E+03 OH+C3H6=C3H5+H2O 8.000E+12 0.00 0.000E+00 CH3+C3H6=CH4+C3H5 2.210E+00 3.50 5.661E+03 C2H5+C3H6=C2H6+C3H5 1.000E+11 0.00 9.196E+03 O+C3H6=CH2O+C2H4 5.900E+13 0.00 5.016E+03 O+C3H6=HCO+C2H5 3.600E+12 0.00 0.000E+00 O+C3H6=CH3+CH3CO 5.000E+12 0.00 5.971E+02 OH+C3H6=CH2O+C2H5 3.000E+11 0.00 0.000E+00 OH+C3H6=CH3+CH3CHO 2.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------- !C3H7 reactions !------------------------------------------------------------------------------- N-C3H7=CH3+C2H4 9.600E+13 0.00 3.100E+04 H+C3H6=N-C3H7 2.000E+13 0.00 3.248E+03 N-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 I-C3H7=>H+C3H6 1.600E+13 0.00 3.576E+04 H+C3H6=>I-C3H7 2.000E+13 0.00 1.552E+03 I-C3H7=CH3+C2H4 2.000E+10 0.00 2.950E+04 I-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 !------------------------------------------------------------------------------- ! C3H8 reactions !------------------------------------------------------------------------------- CH3+C2H5=C3H8 3.300E+13 0.00 0.000E+00 H+C3H8=I-C3H7+H2 1.000E+14 0.00 8.336E+03 H+C3H8=N-C3H7+H2 1.300E+14 0.00 9.697E+03 O+C3H8=OH+I-C3H7 2.600E+13 0.00 4.466E+03 O+C3H8=OH+N-C3H7 3.000E+13 0.00 5.756E+03 OH+C3H8=I-C3H7+H2O 2.800E+12 0.00 8.598E+02 OH+C3H8=N-C3H7+H2O 3.700E+12 0.00 1.648E+03 HO2+C3H8=>H2O2+I-C3H7 2.000E+12 0.00 1.701E+04 H2O2+I-C3H7=>HO2+C3H8 4.160E+11 0.00 7.428E+03 HO2+C3H8=>H2O2+N-C3H7 1.700E+13 0.00 1.939E+04 H2O2+N-C3H7=>HO2+C3H8 2.330E+12 0.00 9.817E+03 CH3+C3H8=>CH4+I-C3H7 1.300E+12 0.00 1.161E+04 CH4+I-C3H7=>CH3+C3H8 1.010E+13 0.00 1.856E+04 CH3+C3H8=>CH4+N-C3H7 4.000E+11 0.00 9.506E+03 CH4+N-C3H7=>CH3+C3H8 3.120E+12 0.00 1.646E+04 C3H8+O2=>HO2+I-C3H7 4.000E+13 0.00 4.765E+04 HO2+I-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 C3H8+O2=>HO2+N-C3H7 4.000E+13 0.00 4.901E+04 HO2+N-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 CH3O+C3H8=>CH3OH+N-C3H7 3.000E+11 0.00 6.998E+03 CH3OH+N-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 CH3O+C3H8=>CH3OH+I-C3H7 3.000E+11 0.00 6.998E+03 CH3OH+I-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 !------------------------------------------------------------------------------- ! C4H6 reactions !------------------------------------------------------------------------------- C2H3+C2H3=C4H6 5.000E+13 0.00 0.000E+00 CH2-S+C3H5=H+C4H6 4.000E+13 0.00 0.000E+00 CH3+C3H3=C4H6 3.000E+13 0.00 0.000E+00 C2H3+C2H4=H+C4H6 5.000E+11 0.00 7.285E+03 O+C4H6=CH2CO+C2H4 1.000E+12 0.00 0.000E+00 O+C4H6=CH2O+C3H4 1.000E+12 0.00 0.000E+00 OH+C4H6=CH2CO+C2H5 1.000E+12 0.00 0.000E+00 OH+C4H6=CH2O+C3H5 2.000E+12 0.00 0.000E+00 OH+C4H6=C2H3+CH3CHO 5.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------- !C4H7 reactions !------------------------------------------------------------------------------- C4H7=H+C4H6 1.200E+14 0.00 4.930E+04 C4H7=C2H3+C2H4 1.000E+11 0.00 3.700E+04 H+C4H7=C4H6+H2 3.160E+13 0.00 0.000E+00 C4H7+O2=HO2+C4H6 1.000E+11 0.00 0.000E+00 C4H7+C4H7=C4H6+C4H8-1 3.160E+12 0.00 0.000E+00 CH3+C4H7=CH4+C4H6 1.000E+13 0.00 0.000E+00 C2H3+C4H7=C2H4+C4H6 4.000E+12 0.00 0.000E+00 C2H5+C4H7=C2H6+C4H6 4.000E+12 0.00 0.000E+00 C2H5+C4H7=C2H4+C4H8-1 5.000E+11 0.00 0.000E+00 C2H5+C4H7=C2H4+C4H8-2 5.000E+11 0.00 0.000E+00 C2H5+C4H7=C2H4+C-2-C4H8 5.000E+11 0.00 0.000E+00 C3H5+C4H7=C3H6+C4H6 4.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- ! C4H8-1 reactions in Lund format 1-C4H8 !------------------------------------------------------------------------------- C4H8-1=C4H8-2 4.000E+11 0.00 5.995E+04 C4H8-1=C-2-C4H8 4.000E+11 0.00 5.995E+04 C4H8-1=CH3+C3H5 8.000E+16 0.00 7.342E+04 C4H8-1=C2H3+C2H5 2.000E+18 -1.00 9.678E+04 C4H8-1=H+C4H7 4.110E+18 -1.00 9.738E+04 H+C4H8-1=C4H7+H2 5.000E+13 0.00 3.893E+03 O+C4H8-1=C2H4+CH3CHO 1.305E+12 0.00 8.598E+02 O+C4H8-1=CH3+C2H5+CO 1.625E+13 0.00 8.598E+02 O+C4H8-1=CH2O+C3H6 2.500E+12 0.00 0.000E+00 O+C4H8-1=OH+C4H7 1.300E+13 0.00 4.490E+03 OH+C4H8-1=CH3CHO+C2H5 1.000E+11 0.00 0.000E+00 OH+C4H8-1=CH3+C2H6+CO 1.000E+10 0.00 0.000E+00 OH+C4H8-1=CH2O+N-C3H7 6.500E+12 0.00 0.000E+00 OH+C4H8-1=C4H7+H2O 1.750E+13 0.00 6.950E+03 CH3+C4H8-1=CH4+C4H7 1.000E+11 0.00 7.309E+03 C4H8-1+O2=HO2+C4H7 4.000E+12 0.00 3.998E+04 HO2+C4H8-1=H2O2+C4H7 1.000E+11 0.00 1.705E+04 C2H5+C4H8-1=C2H6+C4H7 1.000E+11 0.00 8.001E+03 C3H5+C4H8-1=C3H6+C4H7 8.000E+10 0.00 1.240E+04 C4H7+C4H8-1=C4H7+C4H8-2 3.980E+10 0.00 1.240E+04 C4H7+C4H8-1=C4H7+C-2-C4H8 3.980E+10 0.00 1.240E+04 !------------------------------------------------------------------------------- !C4H8-2 reactions in Lund Format C4H8-2 !------------------------------------------------------------------------------- C4H8-2=H+C4H7 4.110E+18 -1.00 9.738E+04 C4H8-2=CH3+C3H5 6.500E+14 0.00 7.125E+04 H+C4H8-2=C4H7+H2 5.000E+12 0.00 3.487E+03 O+C4H8-2=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 O+C4H8-2=HCO+I-C3H7 6.000E+12 0.00 0.000E+00 OH+C4H8-2=C4H7+H2O 1.010E+14 0.00 3.057E+03 OH+C4H8-2=CH3CHO+C2H5 1.514E+13 0.00 0.000E+00 CH3+C4H8-2=CH4+C4H7 1.000E+11 0.00 8.192E+03 !------------------------------------------------------------------------------- ! C-2-C4H8 reactions !------------------------------------------------------------------------------- C-2-C4H8=C4H8-2 1.000E+13 0.00 6.196E+04 C-2-C4H8=C4H6+H2 1.000E+13 0.00 6.547E+04 C-2-C4H8=H+C4H7 4.074E+18 -1.00 9.728E+04 C-2-C4H8=CH3+C3H5 1.254E+15 0.00 7.125E+04 H+C-2-C4H8=C4H7+H2 1.000E+12 0.00 3.487E+03 OH+C-2-C4H8=C4H7+H2O 1.255E+14 0.00 3.057E+03 OH+C-2-C4H8=CH3CHO+C2H5 1.400E+13 0.00 0.000E+00 O+C-2-C4H8=HCO+I-C3H7 6.030E+12 0.00 0.000E+00 O+C-2-C4H8=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 CH3+C-2-C4H8=CH4+C4H7 1.000E+11 0.00 8.192E+03 !------------------------------------------------------------------------------- ! C4H9-1 reactions in Lund format 1-C4H9 !------------------------------------------------------------------------------- C4H9-1=C2H4+C2H5 2.500E+13 0.00 2.880E+04 C4H9-1=H+C4H8-1 1.260E+13 0.00 3.860E+04 C4H9-1+O2=HO2+C4H8-1 1.000E+12 0.00 2.006E+03 !------------------------------------------------------------------------------- ! C4H9-2 reactions in Lund Fornat 2-C4H9 !------------------------------------------------------------------------------- C4H9-2=H+C4H8-2 5.000E+13 0.00 3.790E+04 C4H9-2=H+C-2-C4H8 5.000E+13 0.00 3.790E+04 C4H9-2=H+C4H8-1 2.000E+13 0.00 4.041E+04 C4H9-2=CH3+C3H6 4.000E+14 0.00 3.320E+04 C4H9-2+O2=HO2+C4H8-1 2.000E+12 0.00 4.490E+03 C4H9-2+O2=HO2+C4H8-2 2.000E+13 0.00 4.251E+03 C4H9-2+O2=HO2+C-2-C4H8 2.000E+13 0.00 4.251E+03 !------------------------------------------------------------------------------- ! C4H10 reactions !------------------------------------------------------------------------------- C2H5+C2H5=C4H10 8.000E+12 0.00 0.000E+00 C4H10=>CH3+N-C3H7 1.000E+17 0.00 8.541E+04 CH3+N-C3H7=>C4H10 2.000E+13 0.00 0.000E+00 H+C4H10=>C4H9-1+H2 5.630E+07 2.00 7.691E+03 C4H9-1+H2=>H+C4H10 9.120E+12 0.00 1.447E+04 H+C4H10=>C4H9-2+H2 1.750E+07 2.00 4.992E+03 C4H9-2+H2=>H+C4H10 1.540E+13 0.00 1.588E+04 O+C4H10=>OH+C4H9-1 1.130E+14 0.00 7.858E+03 OH+C4H9-1=>O+C4H10 1.480E+13 0.00 1.225E+04 O+C4H10=>OH+C4H9-2 5.620E+13 0.00 5.207E+03 OH+C4H9-2=>O+C4H10 7.350E+12 0.00 9.602E+03 OH+C4H10=>C4H9-1+H2O 4.130E+07 1.70 7.643E+02 C4H9-1+H2O=>OH+C4H10 7.170E+07 1.70 2.228E+04 OH+C4H10=>C4H9-2+H2O 7.230E+07 1.60 -2.388E+02 C4H9-2+H2O=>OH+C4H10 1.280E+08 1.60 2.128E+04 HO2+C4H10=>H2O2+C4H9-1 1.100E+13 0.00 1.939E+04 H2O2+C4H9-1=>HO2+C4H10 4.580E+12 0.00 9.817E+03 HO2+C4H10=>H2O2+C4H9-2 4.000E+12 0.00 1.701E+04 H2O2+C4H9-2=>HO2+C4H10 1.630E+12 0.00 7.404E+03 CH3+C4H10=>CH4+C4H9-1 1.300E+12 0.00 1.161E+04 CH4+C4H9-1=>CH3+C4H10 1.010E+13 0.00 1.856E+04 CH3+C4H10=>CH4+C4H9-2 8.000E+11 0.00 9.506E+03 CH4+C4H9-2=>CH3+C4H10 6.240E+12 0.00 1.646E+04 C4H10+O2=>HO2+C4H9-1 2.500E+13 0.00 4.901E+04 HO2+C4H9-1=>C4H10+O2 2.500E+12 0.00 -2.197E+03 C4H10+O2=>HO2+C4H9-2 4.000E+13 0.00 4.760E+04 HO2+C4H9-2=>C4H10+O2 4.070E+12 0.00 -3.630E+03 CH3O+C4H10=>CH3OH+C4H9-1 3.000E+11 0.00 6.998E+03 CH3OH+C4H9-1=>CH3O+C4H10 1.220E+10 0.00 5.001E+04 CH3O+C4H10=>CH3OH+C4H9-2 6.000E+11 0.00 6.998E+03 CH3OH+C4H9-2=>CH3O+C4H10 2.440E+10 0.00 5.001E+04 !-------------------------------------------------------------------------------------- ! MECHANISM C2_C3-Additional Reactions based on Frenklach and Wang !-------------------------------------------------------------------------------------- !C2O reactions !-------------------------------------------------------------------------------------- OH+HCCO=C2O+H2O 9.000E+13 0.00 0.000E+00 H+C2O=CH+CO 5.000E+13 0.00 0.000E+00 O+C2O=CO+CO 5.000E+13 0.00 0.000E+00 OH+C2O=H+CO+CO 2.000E+13 0.00 0.000E+00 C2O+O2=O+CO+CO 2.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- ! CH3CO reactions !------------------------------------------------------------------------------- O+CH3CO=HCO+CH2O 9.600E+06 1.83 2.200E+03 O+CH3CO=OH+CH2CO 1.000E+13 0.00 0.000E+00 OH+CH3CO=CH2CO+H2O 5.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------- ! C2 reactions !------------------------------------------------------------------------------- CH3+HCCO=C2H4+CO 7.000E+12 0.00 0.000E+00 CH3+C2H=H+C3H3 2.410E+13 0.00 0.000E+00 CH4+C2H=CH3+C2H2 1.810E+12 0.00 5.000E+02 !old: C2H+C2H2=N-C4H3 4.500E+37 -7.68 7.100E+03 ! RRKM, 20 t = 0.0266 bar !C2H2 + C2H = N-C4H3 1.10E+30 -6.30 2790.0 ! RRKM, 90 t = 0.12 bar !C2H2 + C2H = N-C4H3 1.30E+30 -6.12 2510.0 !RRKM, 760 t = 1 bar C2H2 + C2H = N-C4H3 4.50E+37 -7.68 7100.0 ! !old: C2H+C2H2=I-C4H3 2.600E+44 -9.47 1.465E+04 !RRKM, 20 t = 0.0266 bar !C2H2 + C2H = I-C4H3 4.10E+33 -7.31 4600.0 !RRKM, 90 t = 0.12 bar !C2H2 + C2H = I-C4H3 1.60E+34 -7.28 4830.0 !RRKM, 760 t = 1 bar C2H2 + C2H = I-C4H3 2.60E+44 -9.47 14650.0 ! !old: C2H2+C2H3=H+C4H4 2.000E+18 -1.68 1.060E+04 ! 10 t = 0.0133 bar !C2H3 + C2H2 = C4H4 + H 7.2E+13 -0.48 6100.0 ! 20 t = 0.0266 bar !C2H2 + C2H3 = C4H4 + H 5.00E+14 -0.71 6700.0 ! 90 t = 0.12 bar !C2H2 + C2H3 = C4H4 + H 4.60E+16 -1.25 8400.0 ! 760 t = 1 bar ! C2H2 + C2H3 = C4H4 + H 2.00E+18 -1.68 10600.0 ! 7600 t= 10 bar C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800.0 ! !old: C2H2+C2H3=N-C4H5 9.300E+38 -8.76 1.200E+04 ! 10 t = 0.0133 bar !C2H3 + C2H2 = N-C4H5 1.10E+31 -7.14 5600.0 ! 20 t = 0.0266 bar !C2H2 + C2H3 = N-C4H5 1.10E+32 -7.33 6200.0 ! 90 t = 0.12 bar !C2H2 + C2H3 = N-C4H5 2.40E+31 -6.95 5600.0 ! 760 t= 1 bar ! C2H2 + C2H3 = N-C4H5 9.30E+38 -8.76 12000.0 !7600 t= 10 bar C2H3 + C2H2 = N-C4H5 8.10E+37 -8.09 13400.0 ! !old: C2H2+C2H3=I-C4H5 1.600E+46 -10.98 1.860E+04 ! 10 t = 0.0133 bar !C2H3 + C2H2 = I-C4H5 5.00E+34 -8.42 7900.0 ! 20 t = 0.0266 bar !C2H2 + C2H3 = I-C4H5 2.10E+36 -8.78 9100.0 ! 90 t = 0.12 bar !C2H2 + C2H3 = I-C4H5 1.00E+37 -8.77 9800.0 ! 760 t= 1 bar ! C2H2 + C2H3 = I-C4H5 1.60E+46 -10.98 18600.0 ! 7600 t=10 bar C2H3 + C2H2 = I-C4H5 5.10E+53 -12.64 28800.0 C2H+C2H4=H+C4H4 1.200E+13 0.00 0.000E+00 HCCO+C2H2=C3H3+CO 1.000E+11 0.00 3.000E+03 C2H4+O2=HO2+C2H3 4.220E+13 0.00 6.080E+04 H2O2+C2H3=HO2+C2H4 1.210E+10 0.00 -5.960E+02 HCO+C2H3=C2H4+CO 2.500E+13 0.00 0.000E+00 CH3+C2H3=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! !old: C2H3+C2H3=H+I-C4H5 1.200E+22 -2.44 1.365E+04 ! RRKM 20 t = 0.0266 bar !C2H3 + C2H3 = I-C4H5 +H 1.50E+30 -4.95 12958.0 !RRKM 90 t = 0.12 bar !C2H3 + C2H3 = I-C4H5 +H 7.2E+28 -4.49 14273.0 !RRKM 760 t = 1 bar C2H3 + C2H3 = I-C4H5 +H 1.2E+22 -2.44 13654.0 ! !old: C2H3+C2H3=H+N-C4H5 2.400E+20 -2.04 1.536E+04 !RRKM 20 t = 0.0266 bar ! C2H3 + C2H3 = N-C4H5 +H 1.10E+24 -3.28 12395.0 ! RRKM 90 t= 0.12 bar !C2H3 + C2H3 = N-C4H5 +H 4.60E+24 -3.3 14650.0 ! RRKM 760 t = 1 bar C2H3 + C2H3 = N-C4H5 +H 2.40E+20 -2.04 15361.0 !------------------------------------------------------------------------------- ! C3 reactions !------------------------------------------------------------------------------- O+C3H2=C2H2+CO 6.800E+13 0.00 0.000E+00 OH+C3H2=HCO+C2H2 6.800E+13 0.00 0.000E+00 C3H2+O2=H+HCCO+CO 5.000E+13 0.00 0.000E+00 CH+C3H2=H+C4H2 5.000E+13 0.00 0.000E+00 CH2-S+C3H2=H+N-C4H3 8.000E+13 0.00 0.000E+00 CH3+C3H2=H+C4H4 5.000E+12 0.00 0.000E+00 HCCO+C3H2=N-C4H3+CO 1.000E+13 0.00 0.000E+00 !???H+C3H3(+M)=C3H4(+M) 3.000E+13 0.00 0.000E+00 ! LOW / 1.400E+31 -5.00 -6.000E+03 / ! TROE / 0.500 2.000E+03 1.000E+01 / !CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !H+C3H3(+M)=C3H4P(+M) 3.000E+13 0.00 0.000E+00 ! LOW / 1.400E+31 -5.00 -6.000E+03 / ! TROE / 0.500 2.000E+03 1.000E+01 / !CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+C3H3=CH2O+C2H 2.000E+13 0.00 0.000E+00 OH+C3H3=HCO+C2H3 3.000E+12 0.00 0.000E+00 HO2+C3H3=C3H4+O2 1.000E+12 0.00 0.000E+00 HO2+C3H3=C3H4P+O2 1.000E+12 0.00 0.000E+00 HCO+C3H3=C3H4+CO 3.000E+13 0.00 0.000E+00 HCO+C3H3=C3H4P+CO 3.000E+13 0.00 0.000E+00 CH2-S+C3H3=H+C4H4 7.000E+13 0.00 0.000E+00 CH3+C3H3(+M)=C4H612(+M) 1.500E+13 0.00 0.000E+00 LOW / 2.600E+58 -11.94 9.770E+03 / TROE / 0.175 1.341E+03 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ ! !old:C3H3+C3H3=>A1 5.000E+12 0.00 0.000E+00 !Guess, 20 t = 0.0266 bar !C3H3 + C3H3 =>A1 1.00E+11 0.0 0.0 !Guess, 90 t = 0.12 bar !C3H3 + C3H3 =>A1 3.50E+12 0.0 0.0 !Guess, 760 t= 1bar C3H3 + C3H3 =>A1 5.00E+12 0.0 0.0 !C3H3 + C3H4 =>A1 + H 1.40E+12 0.0 10000.0 !----------------------------------------------------------------------------- !Reactions to build up C6H8 !----------------------------------------------------------------------------- C3H5+C3H5=C6H10 5.000E+13 0.00 0.000E+00 C6H10=H+C6H9-2 2.000E+15 0.00 8.200E+04 H+C6H8=C6H9-1 3.200E+13 0.00 1.500E+03 H+C6H9-1=H+C6H9-2 4.000E+41 -8.09 1.920E+04 C3H4P+C3H5=H+C6H8 1.400E+12 0.00 1.000E+04 C3H5+C3H5=>H+H+C6H8 1.000E+13 0.00 0.000E+00 C3H3+C3H5=C6H8 3.000E+13 0.00 0.000E+00 C3H3+C3H6=H+C6H8 2.800E+12 0.00 1.000E+04 C2H3+C4H6=C6H9-2 1.500E+12 -0.17 3.200E+03 C3H3+C3H4P=H+C6H6-1 2.200E+11 0.00 2.000E+03 C2H4+N-C4H5=C6H9-2 1.500E+12 -0.17 3.200E+03 !----------------------------------------------------------------------------- ! Reactions of C4H and C4H2 !----------------------------------------------------------------------------- H+C4H(+M)=C4H2(+M) 1.000E+17 -1.00 0.000E+00 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C2H2+C4H=H+C6H2 9.600E+13 0.00 0.000E+00 O+C4H=C2H+C2O 5.000E+13 0.00 0.000E+00 C4H+O2=C2O+HCCO 5.000E+13 0.00 1.500E+03 C4H+H2=H+C4H2 4.900E+05 2.50 5.600E+02 H+C4H2=>N-C4H3 2.300E+46 -10.15 1.350E+04 N-C4H3=>H+C4H2 1.000E+43 -10.15 1.200E+05 H+C4H2=>I-C4H3 6.300E+46 -10.15 1.350E+04 I-C4H3=>H+C4H2 2.000E+43 -10.15 1.200E+05 O+C4H2=C3H2+CO 8.000E+12 0.00 1.340E+03 OH+C4H2=H+H2C4O 3.300E+12 0.00 -4.100E+02 OH+C4H2=C4H+H2O 3.300E+12 0.00 -4.100E+02 CH+C4H2=H+C5H2 2.500E+13 0.00 0.000E+00 CH2-S+C4H2=H+C5H3 1.300E+13 0.00 6.620E+03 CH2-P+C4H2=H+C5H3 2.000E+13 0.00 0.000E+00 C2H+C4H2=H+C6H2 3.000E+13 0.00 0.000E+00 ! !old: C2H+C4H2=C6H3 4.500E+37 -7.68 7.100E+03 ! RRKM, 20 t !C4H2 + C2H = C6H3 5.50E+29 -6.3 2790.0 ! RRKM, 90 t !C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! RRKM, 760 t C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 H+H2C4O=HCCO+C2H2 5.000E+13 0.00 3.000E+03 OH+H2C4O=HCCO+CH2CO 1.000E+07 2.00 2.000E+03 O+H2C4O=C2O+CH2CO 2.000E+07 1.90 2.000E+02 !------------------------------------------------------------------------------- ! reactions of C4H3 and C3H4 !------------------------------------------------------------------------------- ! !old: N-C4H3=I-C4H3 4.100E+43 -9.49 5.300E+04 ! RRKM, 20 t !N-C4H3 = I-C4H3 3.70E+61 -15.81 54890.0 ! RRKM, 90 t !N-C4H3 = I-C4H3 1.00E+51 -12.45 51000.0 ! RRKM, 760 t N-C4H3 = I-C4H3 4.10E+43 -9.49 53000.0 ! H+N-C4H3=H+I-C4H3 2.500E+20 -1.67 1.080E+04 C2H2+C2H2=>H+N-C4H3 1.000E+13 0.00 4.588E+04 H+N-C4H3=>C2H2+C2H2 2.000E+19 -1.60 2.220E+03 C2H2+C2H2=>H+I-C4H3 6.000E+13 0.00 4.160E+04 H+I-C4H3=>C2H2+C2H2 3.000E+19 -1.60 2.800E+03 ! !old:H+N-C4H3=C4H4 2.000E+47 -10.26 1.307E+04 ! RRKM, 20 t !N-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! RRKM, 90 t !N-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! RRKM, 760 t N-C4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! !old: H+I-C4H3=C4H4 3.400E+43 -9.01 1.212E+04 ! RRKM, 20 t !I-C4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! RRKM, 90 t !I-C4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! RRKM, 760 t I-C4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! H+N-C4H3=C4H2+H2 1.500E+13 0.00 0.000E+00 H+I-C4H3=C4H2+H2 3.000E+13 0.00 0.000E+00 OH+N-C4H3=C4H2+H2O 2.500E+12 0.00 0.000E+00 OH+I-C4H3=C4H2+H2O 5.000E+12 0.00 0.000E+00 I-C4H3+O2=HCCO+CH2CO 7.860E+16 -1.80 0.000E+00 ! !old: C2H2+N-C4H3=H+C6H4-1 2.500E+14 -0.56 1.060E+04 ! 10 t !N-C4H3 + C2H2 = C6H4-1 + H 1.4E+15 -0.81 10000.0 ! 20 t !N-C4H3 + C2H2 = C6H4-1 + H 3.7E+16 -1.21 11100.0 ! 90 t !N-C4H3 + C2H2 = C6H4-1 + H 1.8E+19 -1.95 13200.0 ! 760 t !N-C4H3 + C2H2 = C6H4-1 + H 2.5E+14 -0.56 10600.0 ! 7600 t N-C4H3 + C2H2 = C6H4-1 + H 1.2E+17 -1.28 13700.0 ! !old: C2H2+N-C4H3=N-C6H5 2.700E+36 -7.62 1.620E+04 ! 10 t !N-C4H3 + C2H2 = N-C6H5 1.5E+33 -7.29 13300.0 ! 20 t !N-C4H3 + C2H2 = N-C6H5 6.0E+33 -7.37 13700.0 ! 90 t !N-C4H3 + C2H2 = N-C6H5 4.1E+33 -7.12 13700.0 ! 760 t ! N-C4H3 + C2H2 = N-C6H5 2.7E+36 -7.62 16200.0 ! 7600 t N-C4H3 + C2H2 = N-C6H5 3.8E+21 -3.17 6400.0 ! !old: C2H2+N-C4H3=A1- 9.600E+70 -17.77 3.130E+04 ! 10 t !N-C4H3 + C2H2 = A1- 1.4E+67 -17.42 23000.0 ! 20 t !N-C4H3 + C2H2 = A1- 2.3E+68 -17.65 24400.0 ! 90 t !N-C4H3 + C2H2 = A1- 9.8E+68 -17.58 26500.0 ! 760 t ! N-C4H3 + C2H2 = A1- 9.6E+70 -17.77 31300.0 ! 7600 t N-C4H3 + C2H2 = A1- 1.9E+63 -15.25 30600.0 ! !old: C2H2+N-C4H3=H+C-C6H4 1.900E+36 -7.21 1.790E+04 ! 10 t !N-C4H3 + C2H2 = C-C6H4 + H 9.2E+33 -6.57 15900.0 ! 20 t !N-C4H3 + C2H2 = C-C6H4 + H 1.9E+36 -7.21 17900.0 ! 90 t !N-C4H3 + C2H2 = C-C6H4 + H 3.5E+41 -8.63 23000.0 ! 760 t ! N-C4H3 + C2H2 = C-C6H4 + H 6.9E+46 -10.01 30100.0 ! 7600 t N-C4H3 + C2H2 = C-C6H4 + H 3.1E+49 -10.59 37700.0 ! !old: H+C4H4=N-C4H5 1.300E+51 -11.92 1.650E+04 ! 10 t !C4H4 + H = N-C4H5 1.2E+51 -12.57 12300.0 ! 20 t !C4H4 + H = N-C4H5 4.2E+50 -12.34 12500.0 ! 90 t !C4H4 + H = N-C4H5 1.1E+50 -11.94 13400.0 ! 760 t !C4H4 + H = N-C4H5 1.3E+51 -11.92 16500.0 ! 7600 t C4H4 + H = N-C4H5 6.2E+45 -10.08 15800.0 ! !old: H+C4H4=I-C4H5 4.900E+51 -11.92 1.770E+04 ! 10 t !C4H4 + H = I-C4H5 6.1E+53 -13.19 14200.0 ! 20 t !C4H4 + H = I-C4H5 9.6E+52 -12.85 14300.0 ! 90 t !C4H4 + H = I-C4H5 2.1E+52 -12.44 15500.0 ! 760 t ! C4H4 + H = I-C4H5 4.9E+51 -11.92 17700.0 ! 7600 t C4H4 + H = I-C4H5 1.5E+48 -10.58 18800.0 ! H+C4H4=N-C4H3+H2 5.000E+12 0.00 0.000E+00 H+C4H4=I-C4H3+H2 6.000E+12 0.00 0.000E+00 OH+C4H4=N-C4H3+H2O 3.100E+06 2.00 3.430E+03 OH+C4H4=I-C4H3+H2O 1.550E+06 2.00 4.300E+02 O+C4H4=C3H4P+CO 3.000E+13 0.00 1.808E+03 ! !old: C2H3+C4H4=H+C6H6-1 2.800E+21 -2.44 1.472E+04 ! 20 t !C4H4 + C2H3 = C6H6-1 + H 7.4E+14 -0.66 8420.0 ! 90 t !C4H4 + C2H3 = C6H6-1 + H 1.9E+17 -1.32 10600.0 ! 760 t C4H4 + C2H3 = C6H6-1 + H 2.8E+21 -2.44 14720.0 !------------------------------------------------------------------------------- ! reactions of C4H5 and 1,3-C4H6 !------------------------------------------------------------------------------- !old: N-C4H5=I-C4H5 1.500E+67 -16.89 5.910E+04 ! 10 t !N-C4H5 = N-C4H5 2.4E+60 -16.08 47500.0 ! 20 t !N-C4H5 = N-C4H5 1.3E+62 -16.38 49600.0 ! 90 t !N-C4H5 = N-C4H5 4.9E+66 -17.26 55400.0 ! 760 t ! N-C4H5 = N-C4H5 1.5E+67 -16.89 59100.0 ! 7600 t N-C4H5 = N-C4H5 2.0E+60 -14.46 58600.0 ! !old: H+N-C4H5=H+I-C4H5 3.100E+26 -3.30 1.742E+04 ! RRKM 20 t !N-C4H5 + H = I-C4H5 + H 1.0E+36 -6.2 17486.0 ! RRKM 90 t !N-C4H5 + H = I-C4H5 + H 1.0E+34 -5.61 18476.0 ! RRKM 760 t N-C4H5 + H = I-C4H5 + H 3.1E+26 -3.3 17423.0 ! !old: C4H6=H+I-C4H5 5.700E+36 -6.27 1.124E+05 ! RRKM 20 t !C4H6 = I-C4H5 + H 8.2E+51 -10.92 118409.0 ! RRKM 90 t !C4H6 = I-C4H5 + H 3.3E+45 -8.95 115934.0 ! RRKM 760 t C4H6 = I-C4H5 + H 5.7E+36 -6.27 112353.0 ! !old: C4H6=H+N-C4H5 5.300E+44 -8.62 1.236E+05 ! RRKM 20 t !C4H6 = N-C4H5 + H 3.5E+61 -13.87 129677.0 ! RRKM 90 t !C4H6 = N-C4H5 + H 8.5E+54 -11.78 127472.0 ! RRKM 760 t C4H6 = N-C4H5 + H 5.3E+44 -8.62 123608.0 ! H+N-C4H5=C4H4+H2 8.000E+13 0.00 0.000E+00 H+I-C4H5=C4H4+H2 1.000E+14 0.00 0.000E+00 OH+N-C4H5=C4H4+H2O 2.500E+12 0.00 0.000E+00 OH+I-C4H5=C4H4+H2O 5.000E+12 0.00 0.000E+00 N-C4H5+O2=>HCO+C2H4+CO 4.160E+10 0.00 2.500E+03 I-C4H5+O2=CH2CO+CH2CHO 7.860E+16 -1.80 0.000E+00 !this is from the lund format - seems to be only in low pressure chemistry !N-C4H5 + C2H2 +M = N-C6H7 + M 4.5E+26 -3.28 10200.0 ! 20 t !N-C4H5 + C2H2 +M = N-C6H7 + M 4.5E+26 -3.28 10200.0 ! 90 t !N-C4H5 + C2H2 +M = N-C6H7 + M 4.5E+26 -3.28 10200.0 !old: C2H2+N-C4H5=N-C6H7 1.100E+14 -1.27 2.900E+03 ! 760 t !N-C4H5 + C2H2 = N-C6H7 1.1E+14 -1.27 2900.0 ! 7600 t N-C4H5 + C2H2 = N-C6H7 5.2E+15 -1.46 4000.0 ! !old: C2H2+N-C4H5=C-C6H7 5.000E+24 -5.46 4.600E+03 ! 10 t !N-C4H5 + C2H2 +M = C-C6H7 + M 5.02E+25 -4.21 4000.0 ! 20 t !N-C4H5 + C2H2 +M = C-C6H7 + M 5.20E+25 -4.21 4000.0 ! 90 t !N-C4H5 + C2H2 +M = C-C6H7 + M 5.20E+25 -4.21 4000.0 ! 760 t !N-C4H5 + C2H2 = C-C6H7 5.00E+24 -5.46 4600.0 ! 7600 t N-C4H5 + C2H2 = C-C6H7 7.70E+25 -5.50 5400.0 ! !old: C2H2+N-C4H5=H+C6H6-1 5.800E+08 1.02 1.090E+04 ! 10 t !N-C4H5 + C2H2 = C6H6-1 + H 5.80E+08 1.02 10900.0 !20 t !N-C4H5 + C2H2 = C6H6-1 + H 5.80E+08 1.02 10900.0 ! 90 !N-C4H5 + C2H2 = C6H6-1 + H 5.80E+08 1.02 10900.0 ! 760 t !N-C4H5 + C2H2 = C6H6-1 + H 5.80E+08 1.02 10900.0 ! 7600 t N-C4H5 + C2H2 = C6H6-1 + H 2.90E+04 2.24 8600.0 ! !old: C2H2+N-C4H5=H+A1 1.600E+16 -1.33 5.400E+03 ! 10 t !N-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800.0 ! 20 t !N-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800.0 ! 90 t !N-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800.0 ! 760 t !N-C4H5 + C2H2 = A1 + H 1.60E+16 -1.33 5400.0 ! 7600 t N-C4H5 + C2H2 = A1 + H 1.60E+18 -1.88 7400.0 ! H+C4H6=N-C4H5+H2 1.330E+06 2.53 1.224E+04 H+C4H6=I-C4H5+H2 6.650E+05 2.53 9.240E+03 OH+C4H6=N-C4H5+H2O 6.200E+06 2.00 3.430E+03 OH+C4H6=I-C4H5+H2O 3.100E+06 2.00 4.300E+02 ! !old: C2H3+C4H6=H+C6H8 2.800E+21 -2.44 1.472E+04 !old: Rev / 2.305E+31 -4.44 2.060E+04 / ! 20 t !C4H6 + C2H3 = C6H8 + H 7.40E+14 -0.66 8420.0 ! 90 t !C4H6 + C2H3 = C6H8 + H 1.70E+17 -1.32 10600.0 ! 760 t C4H6 + C2H3 = C6H8 + H 2.80E+21 -2.44 14720.0 ! !----------------------------------------------------------------------------- !Reactions of 1,2-C4H6 !----------------------------------------------------------------------------- H+C4H612=H+C4H6 2.000E+13 0.00 4.000E+03 H+C4H612=I-C4H5+H2 1.700E+05 2.50 2.490E+03 H+C4H612=CH3+C3H4 8.000E+13 0.00 1.000E+03 O+C4H612=CH2CO+C2H4 1.200E+08 1.65 3.270E+02 O+C4H612=OH+I-C4H5 1.800E+11 0.70 5.880E+03 OH+C4H612=I-C4H5+H2O 3.100E+06 2.00 -2.980E+02 !----------------------------------------------------------------------------- !Reactions of C5H2 and C5H3 !----------------------------------------------------------------------------- OH+C5H2=>H+C4H2+CO 2.000E+13 0.00 0.000E+00 CH+C5H2=H+C6H2 5.000E+13 0.00 0.000E+00 C5H2+O2=H2C4O+CO 1.000E+12 0.00 0.000E+00 OH+C5H3=C5H2+H2O 1.000E+13 0.00 0.000E+00 CH+C5H3=H+H+C6H2 5.000E+13 0.00 0.000E+00 CH2-S+C5H3=H+C6H4-1 5.000E+13 0.00 0.000E+00 C5H3+O2=HCO+H2C4O 1.000E+12 0.00 0.000E+00 !----------------------------------------------------------------------------- !Reactions of C6H and C6H2 !----------------------------------------------------------------------------- H+C6H(+M)=C6H2(+M) 1.000E+17 -1.00 0.000E+00 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ ! !old: H+C6H2=C6H3 1.100E+30 -4.92 1.080E+04 ! RRKM, 20 t ! C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! RRKM, 90 t ! C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! RRKM, 760 t C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! O+C6H=C2O+C4H 5.000E+13 0.00 0.000E+00 C6H+H2=H+C6H2 4.900E+05 2.50 5.600E+02 O+C6H2=C5H2+CO 2.700E+13 0.00 1.720E+03 OH+C6H2=>C2H+C2O+C2H2 6.600E+12 0.00 -4.100E+02 OH+C6H2=C6H+H2O 3.370E+07 2.00 1.400E+04 !----------------------------------------------------------------------------- !Reactions of C6H3 and C6H4 !----------------------------------------------------------------------------- ! !old: H+C6H3=C2H2+C4H2 2.400E+19 -1.60 2.800E+03 ! RRKM, 20 t ! C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! RRKM, 90 t !C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! RRKM, 760 t C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! !old: H+C6H3=C6H4-1 4.200E+44 -10.27 7.890E+03 ! RRKM, 20 t !C6H3 + H = C6H4-1 4.20E+44 -10.27 7890.0 ! RRKM, 90 t !C6H3 + H = C6H4-1 5.30E+46 -10.68 9270.0 ! RRKM, 760 t C6H3 + H = C6H4-1 3.40E+43 -9.01 12120.0 ! ! !old: !old: H+C6H3=C6H2+H2 3.000E+13 0.00 0.000E+00 OH+C6H3=C6H2+H2O 5.000E+12 0.00 0.000E+00 C6H3+O2=>HCCO+C3H2+CO 5.000E+11 0.00 0.000E+00 ! !old: H+C6H4-1=N-C6H5 3.300E+44 -10.04 1.880E+04 ! 10 t !C6H4-1 + H = N-C6H5 1.60E+44 -10.05 18400.0 ! 20 t !C6H4-1 + H = N-C6H5 3.30E+44 -10.04 18800.0 ! 90 t !C6H4-1 + H = N-C6H5 2.60E+43 -9.53 18100.0 ! 760 t !C6H4-1 + H = N-C6H5 5.90E+39 -8.25 15600.0 ! 7600 t C6H4-1 + H = N-C6H5 9.50E+23 -3.54 5300.0 ! !old: H+C6H4-1=A1- 3.600E+77 -20.09 2.810E+04 ! 10 t !C6H4-1 + H = A1- 4.40E+74 -19.09 25800.0 ! 20 t !C6H4-1 + H = A1- 3.60E+77 -20.09 28100.0 ! 90 t !C6H4-1 + H = A1- 4.70E+78 -20.10 29500.0 ! 760 t !C6H4-1 + H = A1- 1.70E+78 -19.72 31400.0 ! 7600 t C6H4-1 + H = A1- 3.90E+69 -16.63 34100.0 ! !old: H+C6H4-1=H+C-C6H4 2.200E+47 -9.98 2.400E+04 ! 10 t !C6H4-1 + H = C-C6H4 + H 8.70E+45 -9.61 22300.0 ! 20 t !C6H4-1 + H = C-C6H4 + H 2.20E+47 -9.98 24000.0 ! 90 t !C6H4-1 + H = C-C6H4 + H 9.70E+48 -10.37 27000.0 ! 760 t !C6H4-1 + H = C-C6H4 + H 1.40E+54 -11.70 34500.0 ! 7600 t C6H4-1 + H = C-C6H4 + H 5.70E+55 -11.98 41900.0 ! H+C6H4-1=C6H3+H2 6.650E+06 2.53 9.240E+03 OH+C6H4-1=C6H3+H2O 3.100E+06 2.00 4.300E+02 ! !old: H+C-C6H4=A1- 1.200E+77 -18.77 3.630E+04 ! ! 10 t !C-C6H4 + H = A1- 2.3E+79 -19.51 36800.0 ! 20 t !C-C6H4 + H = A1- 1.2E+77 -18.77 36300.0 ! 90 t !C-C6H4 + H = A1- 1.0E+71 -16.88 34200.0 ! 760 t !C-C6H4 + H = A1- 2.4E+60 -13.66 29500.0 ! 7600 t C-C6H4 + H = A1- 1.5E+47 -9.74 22900.0 !----------------------------------------------------------------------------- !Reactions of C6H5 and C6H6 !----------------------------------------------------------------------------- !old: N-C6H5=A1- 1.300E+62 -15.94 3.580E+04 !old: Rev / 2.180E+64 -15.45 1.003E+05 / ! 10 t !N-C6H5 = A1- 3.7E+63 -16.49 36100.0 ! 20 t !N-C6H5 = A1- 1.3E+62 -15.94 35800.0 ! 90 t !N-C6H5 = A1- 1.3E+59 -14.78 35600.0 ! 760 t !N-C6H5 = A1- 5.1E+54 -13.11 35700.0 ! 7600 t N-C6H5 = A1- 3.5E+46 -10.44 33600.0 ! !old: N-C6H5=H+C-C6H4 2.700E+65 -15.93 5.970E+04 ! 10 t !N-C6H5 = C-C6H4 + H 1.6E+65 -16.00 58400.0 ! 20 t !N-C6H5 = C-C6H4 + H 2.7E+65 -15.93 59700.0 ! 90 t !N-C6H5 = C-C6H4 + H 1.5E+64 -15.32 61500.0 ! 760 t !N-C6H5 = C-C6H4 + H 1.3E+59 -13.56 62000.0 ! 7600 t N-C6H5 = C-C6H4 + H 1.1E+50 -10.69 60900.0 ! !old: H+N-C6H5=H+I-C6H5 2.400E+11 0.79 2.410E+03 ! RRKM, 20 t !N-C6H5 + H = I-C6H5 + H 2.40E+11 0.79 2410.0 ! RRKM, 90 t !N-C6H5 + H = I-C6H5 + H 9.20E+11 0.63 2990.0 ! RRKM, 760 t N-C6H5 + H = I-C6H5 + H 2.50E+20 -1.67 10800.0 ! !old: H+N-C6H5=C2H2+C4H4 1.600E+19 -1.60 2.220E+03 ! RRKM, 20 t !N-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 ! RRKM, 90 t !N-C6H5 + H = C4H4 + C2H2 1.30E+20 -1.85 2960.0 ! RRKM, 760 t N-C6H5 + H = C4H4 + C2H2 6.30E+25 -3.34 10014.0 ! !old: H+I-C6H5=C2H2+C4H4 2.400E+19 -1.60 2.800E+03 ! RRKM, 20 t !I-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 ! RRKM, 90 t !I-C6H5 + H = C4H4 + C2H2 3.70E+22 -2.50 5140.0 ! RRKM, 760 t I-C6H5 + H = C4H4 + C2H2 2.80E+23 -2.55 10780.0 ! !old: H+N-C6H5=C6H6-1 1.100E+42 -9.65 7.000E+03 ! RRKM, 20 t ! N-C6H5 + H = C6H6-1 1.10E+42 -9.65 7000.0 ! RRKM, 90 t ! N-C6H5 + H = C6H6-1 1.10E+42 -9.65 7000.0 ! RRKM, 760 t N-C6H5 + H = C6H6-1 2.00E+47 -10.26 13070.0 ! !old: H+I-C6H5=C6H6-1 4.200E+44 -10.27 7.890E+03 ! RRKM, 20 t !I-C6H5 + H = C6H6-1 4.20E+44 -10.27 7890.0 ! RRKM, 90 t !I-C6H5 + H = C6H6-1 5.30E+46 -10.68 9270.0 ! RRKM, 760 t I-C6H5 + H = C6H6-1 3.40E+43 -9.01 12120.0 ! H+N-C6H5=C6H4-1+H2 1.500E+13 0.00 0.000E+00 H+I-C6H5=C6H4-1+H2 3.000E+13 0.00 0.000E+00 OH+N-C6H5=C6H4-1+H2O 2.500E+12 0.00 0.000E+00 OH+I-C6H5=C6H4-1+H2O 5.000E+12 0.00 0.000E+00 N-C6H5+O2=>HCO+C4H4+CO 4.160E+10 0.00 2.500E+03 I-C6H5+O2=>C2H+CH2CO+CH2CO 7.860E+16 -1.80 0.000E+00 ! !old: H+C6H6-1+M=N-C6H7+M 2.900E+17 -0.52 1.000E+03 ! 10 t !C6H6-1 + H + M = N-C6H7 + M 2.90E+17 -0.52 1000.0 ! 20 t !C6H6-1 + H + M = N-C6H7 + M 2.90E+17 -0.52 1000.0 ! 90 t !C6H6-1 + H + M = N-C6H7 + M 2.90E+17 -0.52 1000.0 ! 760 t ! C6H6-1 + H = N-C6H7 1.50E+16 -1.69 1600.0 ! 7600 t C6H6-1 + H = N-C6H7 2.20E+18 -2.01 3200.0 ! !old: H+C6H6-1+M=C-C6H7+M 1.700E+28 -4.72 2.800E+03 ! 10 t !C6H6-1 + H + M = C-C6H7 + M 1.70E+28 -4.72 2800.0 ! 20 t !C6H6-1 + H + M = C-C6H7 + M 1.70E+28 -4.72 2800.0 ! 90 t !C6H6-1 + H + M = C-C6H7 + M 1.70E+28 -4.72 2800.0 ! 760 t !C6H6-1 + H = C-C6H7 4.70E+27 -6.11 3800.0 ! 7600 t C6H6-1 + H = C-C6H7 5.01E+28 -6.10 4800.0 ! !old: H+C6H6-1=H+A1 2.000E+18 -1.73 4.500E+03 ! 10 t !C6H6-1 + H = A1 + H 8.70E+16 -1.34 3500.0 ! 20 t !C6H6-1 + H = A1 + H 8.70E+16 -1.34 3500.0 ! 90 t !C6H6-1 + H = A1 + H 8.70E+16 -1.34 3500.0 ! 760 t !C6H6-1 + H = A1 + H 2.00E+18 -1.73 4500.0 ! 7600 t C6H6-1 + H = A1 + H 3.70E+20 -2.35 6800.0 ! H+C6H6-1=N-C6H5+H2 6.650E+05 2.53 1.224E+04 H+C6H6-1=I-C6H5+H2 3.330E+05 2.53 9.240E+03 OH+C6H6-1=N-C6H5+H2O 6.200E+06 2.00 3.430E+03 OH+C6H6-1=I-C6H5+H2O 3.100E+06 2.00 4.300E+02 !----------------------------------------------------------------------------- !Reactions of C6H7 and C6H8 !----------------------------------------------------------------------------- !old: N-C6H7=C-C6H7 4.100E+24 -7.11 3.900E+03 ! 10 t !N-C6H7 = C-C6H7 2.40E+23 -6.94 3200.0 ! 20 !N-C6H7 = C-C6H7 4.10E+24 -7.11 3900.0 ! 90 t !N-C6H7 = C-C6H7 3.60E+27 -7.54 5800.0 ! 760 t !N-C6H7 = C-C6H7 1.20E+31 -7.95 8900.0 ! 7600 t N-C6H7 = C-C6H7 9.40E+30 -7.30 10800.0 ! !old: N-C6H7=H+A1 8.400E+21 -4.22 1.130E+04 ! 10 t !N-C6H7 = A1 + H 5.90E+20 -3.98 10500.0 ! 20 t !N-C6H7 = A1 + H 8.40E+21 -4.22 11300.0 ! 90 t !N-C6H7 = A1 + H 8.80E+24 -4.86 13400.0 ! 760 t !N-C6H7 = A1 + H 3.20E+26 -4.99 15500.0 ! 7600 t N-C6H7 = A1 + H 5.30E+25 -4.42 17300.0 ! !old: H+N-C6H7=H+I-C6H7 4.000E+41 -8.09 1.920E+04 ! 20 t !N-C6H7 + H = I-C6H7 + H 4.00E+41 -8.09 19200.0 ! 90 t !N-C6H7 + H = I-C6H7 + H 1.60E+42 -8.18 21800.0 ! 760 t N-C6H7 + H = I-C6H7 + H 2.40E+49 -10.72 15100.0 ! !old: H+I-C6H7=C6H8 1.200E+60 -13.86 2.100E+04 ! 20 t !I-C6H7 + H = C6H8 1.20E+60 -13.86 21000.0 ! 90 t !I-C6H7 + H = C6H8 1.40E+55 -12.32 19300.0 ! 760 t I-C6H7 + H = C6H8 1.80E+39 -7.62 11000.0 ! !old: H+N-C6H7=C6H8 8.700E+69 -17.01 2.400E+04 ! 20 !C6H8 > n-C6H7 + H 5.01E+15 0.0 72598.0 !N-C6H7 + H = C6H8 8.70E+69 -17.01 24000.0 ! 90 t !N-C6H7 + H = C6H8 6.70E+65 -15.64 23200.0 ! 760 t N-C6H7 + H = C6H8 5.60E+48 -10.54 14700.0 ! H+N-C6H7=C6H6-1+H2 1.500E+13 0.00 0.000E+00 H+I-C6H7=C6H6-1+H2 3.000E+13 0.00 0.000E+00 OH+N-C6H7=C6H6-1+H2O 2.500E+12 0.00 0.000E+00 OH+I-C6H7=C6H6-1+H2O 5.000E+12 0.00 0.000E+00 N-C6H7+O2=>HCO+C4H6+CO 4.160E+10 0.00 2.500E+03 I-C6H7+O2=>CH2CO+CH2CO+C2H3 7.860E+16 -1.80 0.000E+00 H+C6H8=N-C6H7+H2 1.330E+06 2.53 1.224E+04 H+C6H8=I-C6H7+H2 6.650E+05 2.53 9.240E+03 OH+C6H8=N-C6H7+H2O 6.200E+06 2.00 3.430E+03 OH+C6H8=I-C6H7+H2O 3.100E+06 2.00 4.300E+02 H+C6H9-2=C6H8+H2 3.000E+13 0.00 0.000E+00 OH+C6H9-2=C6H8+H2O 5.000E+12 0.00 0.000E+00 H+C6H9-1=C6H8+H2 3.000E+13 0.00 0.000E+00 OH+C6H9-1=C6H8+H2O 5.000E+12 0.00 0.000E+00 H+C6H10=C6H9-2+H2 2.600E+06 2.53 1.224E+04 OH+C6H10=C6H9-2+H2O 1.200E+07 2.00 3.430E+03 H+C6H10=C6H9-1+H2 2.600E+06 2.53 1.224E+04 OH+C6H10=C6H9-1+H2O 1.200E+07 2.00 3.430E+03 !----------------------------------------------------------------------------- !Reactions of benzene and phenyl !----------------------------------------------------------------------------- !old: H+A1=C-C6H7 1.700E+52 -12.54 1.500E+04 ! 20 t !A1 + H = C-C6H7 3.20E+51 -12.57 13500.0 ! 90 t !A1 + H = C-C6H7 1.70E+52 -12.54 15000.0 ! 760 t A1 + H = C-C6H7 1.40E+51 -11.90 16100.0 ! H+A1=A1-+H2 4.000E+12 0.00 7.887E+03 OH+A1=A1-+H2O 1.600E+08 1.42 1.450E+03 H+A1-(+M)=A1(+M) 1.000E+14 0.00 0.000E+00 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !----------------------------------------------------------------------------- !Benzene oxidation !----------------------------------------------------------------------------- O+A1=H+C6H5O 2.200E+13 0.00 4.530E+03 OH+A1=H+C6H5OH 1.300E+13 0.00 1.060E+04 A1-+O2=O+C6H5O 2.100E+12 0.00 7.470E+03 C6H5O=C5H5+CO 2.500E+11 0.00 4.390E+04 H+C6H5O=C5H6+CO 3.000E+13 0.00 0.000E+00 O+C6H5O=HCO+C2H2+C2H2+CO 3.000E+13 0.00 0.000E+00 H+C6H5O(+M)=C6H5OH(+M) 2.500E+14 0.00 0.000E+00 LOW / 1.000E+94 -21.84 1.388E+04 / TROE / 0.043 3.042E+02 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+C6H5OH=C6H5O+H2 1.150E+14 0.00 1.240E+04 O+C6H5OH=OH+C6H5O 2.800E+13 0.00 7.352E+03 OH+C6H5OH=C6H5O+H2O 6.000E+12 0.00 0.000E+00 H+C5H5(+M)=C5H6(+M) 1.000E+14 0.00 0.000E+00 LOW / 4.400E+80 -18.28 1.299E+04 / TROE / 0.068 4.007E+02 4.136E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+C5H5=N-C4H5+CO 1.000E+14 0.00 0.000E+00 OH+C5H5=H+C5H4OH 5.000E+12 0.00 0.000E+00 HO2+C5H5=OH+C5H5O 3.000E+13 0.00 0.000E+00 H+C5H6=C5H5+H2 2.200E+08 1.77 3.000E+03 O+C5H6=OH+C5H5 1.800E+13 0.00 3.080E+03 OH+C5H6=C5H5+H2O 3.430E+09 1.18 -4.470E+02 C5H5O=N-C4H5+CO 2.500E+11 0.00 4.390E+04 H+C5H5O=CH2O+C2H2+C2H2 3.000E+13 0.00 0.000E+00 O+C5H5O=N-C4H5+CO2 3.000E+13 0.00 0.000E+00 C5H4OH=H+C5H4O 2.100E+13 0.00 4.800E+04 H+C5H4OH=CH2O+C2H2+C2H2 3.000E+13 0.00 0.000E+00 O+C5H4OH=N-C4H5+CO2 3.000E+13 0.00 0.000E+00 C5H4O=C2H2+C2H2+CO 1.000E+15 0.00 7.800E+04 O+C5H4O=C2H2+C2H2+CO2 3.000E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !Formation and reactions of A1C2H !----------------------------------------------------------------------------- !old: C4H2+N-C4H3=A1C2H- 2.300E+68 -17.65 2.440E+04 !10 t !N-C4H3 + C4H2 = A1C2H- 1.40E+67 -17.42 23000.0 ! 20 t !N-C4H3 + C4H2 = A1C2H- 2.30E+68 -17.65 24400.0 ! 90 t !N-C4H3 + C4H2 = A1C2H- 9.80E+68 -17.58 26500.0 ! 760 t !N-C4H3 + C4H2 = A1C2H- 9.60E+70 -17.77 31300.0 ! 7600 t N-C4H3 + C4H2 = A1C2H- 1.90E+63 -15.25 30600.0 ! C2H+A1=H+A1C2H 5.000E+13 0.00 0.000E+00 ! !old: C2H2+A1-=N-A1C2H2 7.700E+40 -9.19 1.340E+04 ! 10 t !A1- + C2H2 = N-A1C2H2 4.00E+39 -8.94 12000.0 ! 20 t !A1- + C2H2 = N-A1C2H2 7.70E+40 -9.19 13400.0 ! 90 t !A1- + C2H2 = N-A1C2H2 9.90E+41 -9.26 15700.0 ! 760 t !A1- + C2H2 = N-A1C2H2 7.00E+38 -8.02 16400.0 ! 7600 t A1- + C2H2 = N-A1C2H2 7.90E+29 -5.15 13700.0 ! !old: C2H2+A1-=H+A1C2H 7.500E+26 -3.96 1.710E+04 ! 10 t !A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200.0 ! 20 t !A1- + C2H2 = A1C2H + H 7.50E+26 -3.96 17100.0 ! 90 t !A1- + C2H2 = A1C2H + H 9.90E+30 -5.07 21100.0 ! 760 t !A1- + C2H2 = A1C2H + H 3.30E+33 -5.70 25500.0 ! 7600 t A1- + C2H2 = A1C2H + H 2.50E+29 -4.43 26400.0 ! !old: H+A1C2H=N-A1C2H2 1.000E+54 -12.76 1.719E+04 ! 10 t !A1C2H + H = N-A1C2H2 4.70E+54 -13.06 16778.0 ! 20 t !A1C2H + H = N-A1C2H2 1.00E+54 -12.76 17185.0 ! 90 t !A1C2H + H = N-A1C2H2 1.20E+51 -11.69 17280.0 ! 760 t ! A1C2H + H = N-A1C2H2 3.00E+43 -9.22 15272.0 ! 7600 t A1C2H + H = N-A1C2H2 1.60E+32 -5.72 11090.0 ! !old: H+A1C2H=I-A1C2H2 1.000E+54 -12.76 1.719E+04 ! 10 t !A1C2H + H = I-A1C2H2 4.70E+54 -13.06 16778.0 ! 20 t !A1C2H + H = I-A1C2H2 1.00E+54 -12.76 17185.0 ! 90 t !A1C2H + H = I-A1C2H2 1.20E+51 -11.69 17280.0 ! 760 t ! A1C2H + H = I-A1C2H2 3.00E+43 -9.22 15272.0 ! 7600 t A1C2H + H = I-A1C2H2 1.60E+32 -5.72 11090.0 H+A1C2H=A1C2H*+H2 2.500E+14 0.00 1.600E+04 H+A1C2H=A1C2H-+H2 2.500E+14 0.00 1.600E+04 OH+A1C2H=A1C2H*+H2O 1.600E+08 1.42 1.450E+03 OH+A1C2H=A1C2H-+H2O 1.600E+08 1.42 1.450E+03 H+A1C2H-(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+A1C2H*(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !------------------------------------------------------------------------------------ ! original base (natural gas ends here) !------------------------------------------------------------------------------------ END