! The developement of this Mechanism is published in: ! Seidel, L., Netzer, C., Hilbig, M., Mauss, F., Klauer, C., Pasternak, M., Mastrisciano, A. !"SYSTEMATIC REDUCTION OF DETAILED CHEMICAL REACTION MECHANISMS FOR ENGINE APPLICATIONS” ! ICEF2016-9304, Proceedings of the ASME 2016 Internal Combustion Fall Technical Conference !October 9-12, 2016, Greenville, SC, USA ! 56 Species mechanism for n-Heptane oxidation ! n-Heptane: n-C7H16 ELEMENTS C H O N END SPECIES C2H2 C2H3 C2H4 C2H5 C2H5CHO C2H5O2 C3H5 C3H6 C4H8-1 C4H9-1 C7H14-D1 C7H14-D2 C7H14-D3 C7H15O2-HP2R1 C7H15O2-HP4R2 C7H15O2-HP4R3 C7H15O2-P1 C7H15O2-P4 C7H15-R1 C7H15-R4 CH2CHO CH2CO CH2O CH3 CH3CHO CH4 CO CO2 H H2 H2O H2O2 HCCO HCO HO2 N2 N-C3H7 N-C3H7CHO N-C7H16 O O2 OH L1 L2 L3 L5 L52 L53 L7 L9 L11 L12 L14 NO NO2 N END REACTIONS KJOULES/MOLE N+NO<=>O+N2 2.700000E+13 0.000000E+00 1.485320E+00 REV /5.365000E+13 1.000000E-01 3.157246E+02 / O2+N<=>O+NO 9.000000E+09 1.000000E+00 2.719600E+01 REV /8.260000E+08 1.100000E+00 1.586573E+02 / OH+N<=>H+NO 3.360000E+13 0.000000E+00 1.610840E+00 REV /1.245000E+15 -3.100000E-01 2.049742E+02 / CO2+N<=>CO+NO 3.000000E+12 0.000000E+00 4.727920E+01 REV /1.784000E+07 9.850000E-01 1.414610E+02 / HO2+NO<=>OH+NO2 2.110000E+12 0.000000E+00 -2.008320E+00 REV /3.049000E+13 -1.460000E-01 2.573578E+01 / O+NO+M<=>NO2+M 1.060000E+20 -1.410000E+00 0.000000E+00 CO2/2.00/ H2/2.00/ H2O/6.00/ CO/1.50/ CH4/2.00/ O+NO2<=>O2+NO 3.900000E+12 0.000000E+00 -1.004160E+00 REV /1.163000E+10 5.730000E-01 1.889076E+02 / H+NO2<=>OH+NO 1.320000E+14 0.000000E+00 1.506240E+00 REV /9.747000E+08 9.830000E-01 1.195369E+02 / H+O2<=>O+OH 2.000000E+14 0.000000E+00 7.024936E+01 REV /5.965829E+11 3.870240E-01 -1.560594E+00 / O+H2<=>H+OH 5.100000E+04 2.670000E+00 2.628389E+01 REV /2.885756E+04 2.640098E+00 1.869105E+01 / OH+H2<=>H+H2O 1.000000E+08 1.600000E+00 1.379046E+01 REV /1.064729E+09 1.494429E+00 7.794057E+01 / 2OH<=>O+H2O 1.500000E+09 1.140000E+00 4.196552E-01 REV /2.822545E+10 1.064331E+00 7.216260E+01 / H+O2+M<=>HO2+M 2.300000E+18 -8.000000E-01 0.000000E+00 CO2/2.81/ H2/1.86/ H2O/12.18/ CH4/12.81/ CO/1.406/ OH+HO2<=>H2O+O2 2.890000E+13 0.000000E+00 -2.091582E+00 REV /5.800281E+13 2.425614E-01 2.887763E+02 / 2HO2<=>H2O2+O2 4.200000E+14 0.000000E+00 5.016616E+01 DUPLICATE REV /5.107159E+16 -3.613906E-01 2.079771E+02 / 2HO2<=>H2O2+O2 2.500000E+11 0.000000E+00 -5.196528E+00 DUPLICATE REV /3.039975E+13 -3.613906E-01 1.526144E+02 / 2OH(+M)<=>H2O2(+M) 1.236000E+14 -3.700000E-01 0.000000E+00 LOW /3.041000E+30 -4.630000E+00 8.573016E+00 / TROE /4.700000E-01 1.000000E+02 2.000000E+03 1.000000E+15 / CO2/3.80/ H2/2.50/ H2O/12.00/ CO/1.90/ OH+H2O2<=>HO2+H2O 5.400000E+12 0.000000E+00 4.196552E+00 REV /8.912815E+10 6.039520E-01 1.372535E+02 / OH+CO<=>H+CO2 6.000000E+06 1.500000E+00 -3.097834E+00 REV /1.759198E+13 2.966801E-01 1.052572E+02 / HO2+CO<=>OH+CO2 1.500000E+14 0.000000E+00 9.861688E+01 REV /1.399256E+17 -4.980656E-01 3.542869E+02 / HCO+M<=>H+CO+M 7.100000E+14 0.000000E+00 7.024936E+01 CO2/1.50/ N2/0.40/ H2O/6.50/ O2/0.40/ CO/0.75/ OH+CH2O<=>HCO+H2O 6.022000E+12 0.000000E+00 0.000000E+00 REV /1.175233E+11 3.387873E-01 1.195625E+02 / HO2+CH2O<=>H2O2+HCO 4.124000E+04 2.500000E+00 4.267680E+01 REV /4.876192E+04 2.234835E+00 2.918239E+01 / O+CH3<=>H+CO+H2 3.800000E+13 0.000000E+00 0.000000E+00 REV /9.995771E+11 4.894610E-01 2.860216E+02 / CH3+O2<=>OH+CH2O 3.400000E+11 0.000000E+00 3.737567E+01 REV /8.495183E+10 1.699051E-01 2.599631E+02 / HO2+CH3=>OH+H+CH2O 1.800000E+13 0.000000E+00 0.000000E+00 H+CH3(+M)<=>CH4(+M) 1.260000E+14 0.000000E+00 0.000000E+00 LOW /3.900000E+23 -1.800000E+00 0.000000E+00 / TROE /3.700000E-01 3.315000E+03 6.100000E+01 1.000000E+14 / CO2/4.28/ H2/2.8/ N2/1.14/ H2O/18.28/ O2/1.28/ 2CH3=>C2H4+H2 2.000000E+16 0.000000E+00 1.339298E+02 HO2+CH3<=>CH4+O2 2.600000E+13 0.000000E+00 0.000000E+00 REV /1.579639E+16 -2.583730E-01 2.340240E+02 / H+CH4<=>CH3+H2 6.140000E+05 2.500000E+00 4.011201E+01 REV /1.905005E+02 3.106506E+00 3.280579E+01 / OH+CH4<=>CH3+H2O 1.600000E+07 1.830000E+00 1.159386E+01 REV /5.285508E+04 2.330934E+00 6.843776E+01 / O+HCCO=>H+2CO 9.600000E+13 0.000000E+00 0.000000E+00 HCCO+O2=>H+CO+CO2 6.000000E+12 0.000000E+00 3.597403E+00 O+C2H2<=>H+HCCO 5.200000E+06 2.100000E+00 6.535408E+00 REV /3.712073E+06 1.969708E+00 8.610647E+01 / H+CH2CO<=>CH3+CO 1.800000E+13 0.000000E+00 1.409171E+01 REV /1.212247E+07 1.460125E+00 1.409016E+02 / OH+CH2CO<=>HCO+CH2O 1.000000E+13 0.000000E+00 0.000000E+00 REV /1.395588E+10 7.399786E-01 5.921606E+01 / CH2CO+H<=>HCCO+H2 5.000000E+13 0.000000E+00 3.347200E+01 REV /3.068960E+10 4.892482E-01 1.868729E+01 / CH2CO+CH3<=>C2H5+CO 5.000000E+12 0.000000E+00 0.000000E+00 REV /2.376204E+10 6.661307E-01 8.761654E+01 / C2H3(+M)<=>C2H2+H(+M) 2.340000E+32 1.620000E+00 1.579638E+02 LOW /2.580000E+27 -3.400000E+00 1.528235E+02 / TROE /6.500000E-01 1.000000E+98 1.000000E-07 1.000000E+14 / CO2/3.75/ H2/2.5/ N2/1.0/ H2O/16.00/ O2/1.125/ C2H3+O2<=>HCO+CH2O 4.580000E+16 -1.390000E+00 4.238392E+00 REV /1.937779E+15 -1.053699E+00 3.617336E+02 / C2H3+O2<=>O+CH2CHO 3.030000E+11 2.900000E-01 4.598216E-02 REV /6.214897E+13 -3.880048E-01 1.321651E+01 / CH2CHO(+M)<=>CH3+CO(+M) 2.930000E+12 2.900000E-01 1.680336E+02 LOW /6.550000E+37 -6.110000E+00 1.775522E+02 / TROE /1.800000E+00 1.000000E+01 5.000000E+02 5.200000E+03 / H+C2H4<=>C2H3+H2 2.350000E+02 3.620000E+00 1.107923E+01 REV /3.703350E-02 4.329313E+00 -8.235566E+00 / OH+C2H4<=>C2H3+H2O 2.200000E+13 0.000000E+00 2.488225E+01 REV /3.691379E+10 6.037413E-01 6.971756E+01 / O+C2H4<=>HCO+CH3 8.100000E+06 1.880000E+00 7.644168E-01 REV /1.223056E+02 2.725806E+00 1.087645E+02 / H+CH3CHO<=>CH2CHO+H2 2.000000E+09 1.160000E+00 1.009181E+01 REV /2.606484E+06 1.685478E+00 3.423600E+01 / OH+CH3CHO=>CH3+CO+H2O 2.300000E+10 7.300000E-01 -4.698632E+00 C2H5<=>C2H4+H 1.230000E+34 -6.100000E+00 2.190742E+02 REV /4.250660E+34 -6.195281E+00 6.670500E+01 / C2H5+O2<=>HO2+C2H4 1.100000E+10 0.000000E+00 -6.296920E+00 REV /8.408552E+10 -1.727049E-01 4.798832E+01 / OH+C2H4=>CH3CHO+H 1.679863E+09 1.359903E+00 2.076938E+01 C3H5+O2=>CH2O+CH2CHO 4.580000E+08 -1.000000E-01 -4.518720E+01 C3H5+O2=>H2O+C2H3+CO 4.580000E+08 -1.000000E-01 -4.518720E+01 H+C3H6<=>C2H4+CH3 2.600000E+08 1.500000E+00 8.397288E+00 REV /5.242157E+02 2.832525E+00 4.393413E+01 / OH+C3H6<=>C3H5+H2O 8.000000E+12 0.000000E+00 0.000000E+00 REV /1.705854E+13 -9.995548E-02 1.367816E+02 / O+C3H6=>2CH3+CO 5.000000E+12 0.000000E+00 2.498266E+00 N-C3H7<=>CH3+C2H4 3.980000E+12 0.000000E+00 1.359800E+02 REV /3.874649E+06 1.409172E+00 3.596157E+01 / H+C3H6<=>N-C3H7 2.000000E+13 0.000000E+00 1.358963E+01 REV /4.142069E+13 -7.664727E-02 1.491449E+02 / N-C3H7+O2<=>HO2+C3H6 1.000000E+12 0.000000E+00 2.088653E+01 REV /1.068046E+12 -7.769128E-04 9.198573E+01 / C3H5+CH3(+M)<=>C4H8-1(+M) 1.100000E+14 -3.200000E-01 -1.097463E+00 LOW /3.910000E+60 -1.281000E+01 2.615000E+01 / TROE /1.040000E-01 1.606000E+03 6.000000E+04 6.118000E+03 / O+C4H8-1<=>CH3+C2H5+CO 1.625000E+13 0.000000E+00 3.597403E+00 REV /5.002169E-01 2.943319E+00 9.201417E+01 / OH+C4H8-1<=>CH2O+N-C3H7 6.500000E+12 0.000000E+00 0.000000E+00 REV /3.997156E+09 7.621889E-01 5.203460E+01 / H+C4H8-1<=>CH3+C3H6 1.000000E+13 0.000000E+00 0.000000E+00 REV /8.363274E+06 1.296761E+00 4.786135E+01 / C4H9-1<=>C2H4+C2H5 2.500000E+13 0.000000E+00 1.204992E+02 REV /5.613841E+01 2.673607E+00 2.733331E+01 / C4H9-1+O2<=>HO2+C4H8-1 1.000000E+12 0.000000E+00 8.393104E+00 REV /4.174353E+08 7.608906E-01 7.767688E+01 / C2H5O2<=>C2H5+O2 4.930000E+50 -1.150000E+01 1.767740E+02 REV /2.185639E+42 -9.588932E+00 3.763371E+01 / HO2+C2H5O2=>O2+OH+CH2O+CH3 4.520000E+11 0.000000E+00 -7.949600E+00 HO2+C2H5=>OH+CH2O+CH3 3.200000E+13 0.000000E+00 0.000000E+00 C2H5O2=>HO2+C2H4 5.640000E+47 -1.144000E+01 1.561469E+02 CH2CHO+O2<=>HO2+CH2CO 1.810000E+11 0.000000E+00 7.698560E+00 REV /2.508229E+11 -4.390298E-02 7.368223E+01 / HO2+N-C3H7=>OH+CH2O+C2H5 1.900000E+12 0.000000E+00 -5.020800E+00 O2+C2H5CHO<=>HO2+C2H5+CO 2.000000E+13 5.000000E-01 1.765648E+02 REV /1.298462E+02 2.889117E+00 -3.184808E+01 / OH+C2H5CHO<=>H2O+C2H5+CO 1.500000E+13 0.000000E+00 8.368000E+00 REV /1.954528E+02 2.631679E+00 9.082297E+01 / OH+N-C3H7CHO=>H2O+N-C3H7+CO 1.500000E+13 0.000000E+00 0.000000E+00 N-C7H16=>C2H5+C2H4+N-C3H7 5.000000E+16 0.000000E+00 3.351802E+02 N-C7H16=>N-C3H7+C4H9-1 5.000000E+16 0.000000E+00 3.351802E+02 H+N-C7H16=>C7H15-R1+H2 3.378000E+08 2.000000E+00 3.224190E+01 HO2+N-C7H16=>C7H15-R1+H2O2 1.608000E+13 0.000000E+00 8.221560E+01 HO2+N-C7H16=>L9+H2O2 1.952000E+13 0.000000E+00 7.116984E+01 HO2+N-C7H16=>C7H15-R4+H2O2 4.880000E+12 0.000000E+00 7.116984E+01 O2+N-C7H16=>L9+HO2 8.000000E+13 0.000000E+00 1.992002E+02 O2+N-C7H16=>C7H15-R4+HO2 2.000000E+13 0.000000E+00 1.992002E+02 OH+N-C7H16=>C7H15-R1+H2O 2.730000E+07 1.810000E+00 3.632967E+00 OH+N-C7H16=>L9+H2O 1.400000E+10 9.400000E-01 2.111665E+00 DUPLICATE OH+N-C7H16=>L9+H2O 1.140000E+07 1.810000E+00 -4.246760E+00 DUPLICATE OH+N-C7H16=>C7H15-R4+H2O 5.600000E+11 3.200000E-01 3.541756E+00 C7H15-R1=>2C2H4+N-C3H7 2.500000E+13 0.000000E+00 1.204992E+02 L9=>N-C3H7+C4H8-1 7.900000E+12 0.000000E+00 1.380720E+02 H+C7H14-D3=>C4H8-1+N-C3H7 3.000000E+13 0.000000E+00 0.000000E+00 OH+C7H14-D3=>N-C3H7+N-C3H7CHO 3.000000E+13 0.000000E+00 0.000000E+00 OH+C7H14-D1=>C4H9-1+C2H5CHO 3.000000E+13 0.000000E+00 0.000000E+00 OH+C7H14-D2=>C4H9-1+C2H5CHO 3.000000E+13 0.000000E+00 0.000000E+00 O2+C7H15-R1=>C7H15O2-P1 2.000000E+12 0.000000E+00 0.000000E+00 O2+L9=>L7 1.000000E+12 0.000000E+00 0.000000E+00 O2+C7H15-R4<=>C7H15O2-P4 2.000000E+12 0.000000E+00 0.000000E+00 REV /8.244225E+20 -1.970978E+00 1.487696E+02 / C7H15O2-P1=>HO2+C7H14-D1 5.960000E+12 0.000000E+00 1.166081E+02 C7H15O2-P1<=>L3 4.960000E+11 0.000000E+00 9.259192E+01 DUPLICATE REV /3.462532E+11 -3.200000E-01 4.323524E+01 / C7H15O2-P1<=>L3 4.120000E+10 0.000000E+00 8.087672E+01 DUPLICATE REV /2.876135E+10 -3.200000E-01 3.152004E+01 / L7<=>C7H15O2-HP2R1 4.470000E+12 0.000000E+00 1.241393E+02 DUPLICATE REV /1.033600E+15 -9.100000E-01 7.002765E+01 / L7<=>L5 8.940000E+12 0.000000E+00 1.166081E+02 REV /2.964000E+13 -5.000000E-01 7.283549E+01 / L7<=>L52 4.960000E+11 0.000000E+00 9.259192E+01 REV /2.460000E+12 -5.000000E-01 4.881933E+01 / L7<=>L53 4.120000E+10 0.000000E+00 8.087672E+01 REV /2.050000E+11 -5.000000E-01 3.710413E+01 / C7H15O2-P4<=>C7H15O2-HP4R2 9.920000E+11 0.000000E+00 9.259192E+01 REV /4.937028E+12 -5.039142E-01 4.881577E+01 / C7H15O2-P4<=>C7H15O2-HP4R3 1.192000E+13 0.000000E+00 1.166081E+02 REV /5.932397E+13 -5.039142E-01 7.283441E+01 / L53=>H2O+CH3+CH2CO+C4H8-1 5.400000E+08 0.000000E+00 2.717090E+01 HO2+C7H14-D1<=>C7H15O2-HP2R1 1.000000E+11 0.000000E+00 4.606584E+01 REV /1.511013E+21 -2.725849E+00 8.327017E+01 / HO2+C7H14-D2<=>L5 2.000000E+11 0.000000E+00 4.606584E+01 REV /8.660000E+19 -2.490000E+00 8.158001E+01 / HO2+C7H14-D3<=>L5 1.000000E+11 0.000000E+00 4.606584E+01 REV /3.185989E+19 -2.430000E+00 8.195397E+01 / HO2+C7H14-D3<=>C7H15O2-HP4R3 1.000000E+11 0.000000E+00 4.606584E+01 REV /1.904552E+20 -2.429720E+00 8.195487E+01 / L52=>OH+C2H5CHO+C4H8-1 2.500000E+13 0.000000E+00 1.066083E+02 O2+L3=>L1 1.598000E+12 0.000000E+00 0.000000E+00 O2+C7H15O2-HP2R1<=>L1 2.000000E+12 0.000000E+00 0.000000E+00 REV /1.961393E+19 -1.660000E+00 1.477274E+02 / O2+L5<=>L2 1.333300E+12 0.000000E+00 0.000000E+00 REV /8.277000E+21 -2.380000E+00 1.573515E+02 / O2+L52<=>L2 2.000000E+12 0.000000E+00 0.000000E+00 REV /8.288000E+21 -2.380000E+00 1.573515E+02 / O2+L53<=>L2 2.000000E+12 0.000000E+00 0.000000E+00 REV /8.288000E+21 -2.380000E+00 1.573515E+02 / O2+C7H15O2-HP4R2<=>L2 2.000000E+12 0.000000E+00 0.000000E+00 DUPLICATE REV /2.079625E+21 -2.380000E+00 1.573515E+02 / O2+C7H15O2-HP4R3<=>L2 2.000000E+12 0.000000E+00 0.000000E+00 DUPLICATE REV /2.079625E+21 -2.380000E+00 1.573515E+02 / L2=>OH+L11 1.377778E+10 0.000000E+00 8.003992E+01 DUPLICATE L2=>OH+L11 1.144444E+09 0.000000E+00 6.832472E+01 DUPLICATE L1=>OH+L12 1.550000E+10 0.000000E+00 8.003992E+01 DUPLICATE L1=>OH+L12 1.287500E+09 0.000000E+00 6.832472E+01 DUPLICATE L2=>2OH+C2H5+CO+N-C3H7CHO 1.650500E+11 0.000000E+00 1.040979E+02 L2=>OH+L11 1.377778E+10 0.000000E+00 8.003992E+01 DUPLICATE L2=>OH+L11 1.144444E+09 0.000000E+00 6.832472E+01 DUPLICATE L2=>OH+L14 1.377778E+10 0.000000E+00 8.003992E+01 DUPLICATE L2=>OH+L14 1.655556E+11 0.000000E+00 1.040979E+02 DUPLICATE L11=>OH+0.75CH3+0.75CH2CO+0.25N-C3H7CHO+0.25CO+0.5C2H4+0.5C2H5CHO+0.25C2H5+0.25CH3CHO 8.000000E+15 0.000000E+00 1.807488E+02 L12=>OH+C2H4+CH2CO+C2H5+CH2O 6.660000E+15 0.000000E+00 1.807488E+02 L14=>OH+N-C3H7+CO+C2H5CHO 5.000000E+15 0.000000E+00 1.807488E+02 END