!A Chemical Kinetic Mechanism for the Low- and Intermediate-temperature Combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3) ! !history !based on !Burke 2014 DME paper (10.1016/j.combustflame.2014.08.014) !and !SMM4 for Proc. Combust. Inst. 36, 2016 !Speciation and the laminar burning velocities of poly(oxymethylene) dimethyl ether 3 (POMDME3) flames: An experimental and modeling study !Wenyu Sun, Guoqing Wang, Shuang Li, Ruzheng Zhang, Jiuzhong Yang, Yuyang Li, Bin Yang !Proceedings of combustion institute 2015 !mechanism for POMDME1~3 !kinetic data !-----------------------------------------------------------------------------! ELEMENTS C H N O AR HE END !-----------------------------------------------------------------------------! SPECIES !-------------------------------------------------------------------------------! ! C0~C4 species !-------------------------------------------------------------------------------! H H2 O O2 OH OH* H2O N2 HO2 H2O2 AR CO CO2 CH2O HCO HO2CHO HCOH O2CHO HOCHO OCHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 CH2 CH2(S) C CH CH* C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH3CHO C2H3OH C2H2OH CH3CO CH2CHO O2CH2CHO HO2CH2CO CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2 CH3COCH3 CH3COCH2 CH3COCH2O2 C3KET21 C2H3CHO C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2 CH3OCH2O2 CH2OCH2O2H CH3OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCHO CH3OCO CH2OCHO HE C3H8 IC3H7 NC3H7 C3H6 C3H5-A C3H5-S C3H5-T C3H4-P C3H4-A C3H3 C3H5O C3H6OOH1-2 C3H6OOH1-3 CC3H4 H2CC CJ*CC*CC*O C*CC*CCJ*O CJ*CC*O C*CC*CCJ C*CC*CC C*CC*CCOH HOC*CC*O HOC*CCJ*O H2CCC(S) C#CC*CCJ HOCO !-------------------------------------------------------------------------------! ! DMM species (Glaude_only high temperature chemistry considered) !-------------------------------------------------------------------------------! CH3OCH2OCH3 CH3OCH2OCH2 CH3OCHOCH3 ! ! new species in low temperature mechanism ! CH3OCH2OCH2O2 CH3OCHO2OCH3 CH3OCHOCH2OOH CH2OCH2OCH2OOH CH3OCHOOHOCH2 C3H6O3_13 C3H6O3_15 CH3OCHO2OCH2OOH CH2O2OCH2OCH2OOH CH3OCHOOHOCH2O2 CH3OCHOOHOCHO CH2OOHOCH2OCHO CH3OCOOCH2OOH CH3OCHOOCH3 CH3OCH2OCH2OOH CH3OCHOOHOCH3 ! CHOOCHO CH3OCOO CHOOCO ! !-------------------------------------------------------------------------------! ! DMM2 species (added by SWY) !-------------------------------------------------------------------------------! DMM2 DMM2A DMM2B COCOC*O COCOCOj CjOCOC*O COCjOC*O COCOCj*O ! ! new species in low temperature mechanism ! DMM2AO2 DMM2BO2 DMM2_OOH1_3 DMM2_OOH1_5 DMM2_OOH3_1 DMM2_OOH3_5 DMM2_OOH3_7 C4H8O4_13 C4H8O4_15 C4H8O4_35 DMM2_OOH1_OO3 DMM2_OOH1_OO5 DMM2_OOH3_OO1 DMM2_OOH3_OO5 DMM2_OOH3_OO7 DMM2_KET13 DMM2_KET15 DMM2_KET31 DMM2_KET35 DMM2_KET37 DMM2BO DMM2AOOH DMM2BOOH ! CHOOCOCHO CH3OCH2OCOO CH3OCOOCHO CH3OCOOCH2O CH3OCOOCH2 CHOOCOCO CH3OCOOCO ! !-------------------------------------------------------------------------------! ! DMM3 species (added by SWY) !-------------------------------------------------------------------------------! DMM3 DMM3A DMM3B DMM3C COCOCOC*O COCOCOCOj CjOCOCOC*O COCjOCOC*O COCOCjOC*O COCOCOCj*O ! ! new species in low temperature mechanism ! DMM3AO2 DMM3BO2 DMM3CO2 DMM3_OOH1_3 DMM3_OOH1_5 DMM3_OOH3_1 DMM3_OOH3_5 DMM3_OOH3_7 DMM3_OOH5_1 DMM3_OOH5_3 C5H10O5_13 C5H10O5_15 C5H10O5_35 C5H10O5_37 DMM3_OOH1_OO3 DMM3_OOH1_OO5 DMM3_OOH3_OO1 DMM3_OOH3_OO5 DMM3_OOH3_OO7 DMM3_OOH5_OO1 DMM3_OOH5_OO3 DMM3_KET13 DMM3_KET15 DMM3_KET31 DMM3_KET35 DMM3_KET37 DMM3_KET51 DMM3_KET53 COCOCOCOCOj DMM3BO DMM3CO DMM3AOOH DMM3BOOH DMM3COOH ! CH3OCH2OCH2OCOO CH3OCOOCH2OCHO CH3OCH2OCOOCH2O CH3OCH2OCOOCHO CH3OCH2OCOOCH2 CH3OCOOCHOCH3 CH3OCOOCH2OCO CH3OCH2OCOOCO ! END !-------------------------------------------------------------------------------! REACTIONS !-------------------------------------------------------------------------------! ! C0~C4 from S.M. Burke 2014 DME paper, which is consistent with AramcoMech20. !-------------------------------------------------------------------------------! H+O2<=>O+OH 1.040E+014 0.000 15286.0 O+H2<=>H+OH 5.080E+004 2.670 6292.0 OH+H2<=>H+H2O 4.380E+013 0.000 6990.0 O+H2O<=>OH+OH 2.970E+006 2.020 13400.0 H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.00/ H2O/ 10.00/ AR/ 0.00/ CH4/ 2.00/ C2H6/ 3.00/ H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 LOW/ 6.810E+018 -1.200 0.0/ TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 LOW/ 9.192E+018 -1.200 0.0/ TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ HO2+H<=>OH+OH 7.079E+013 0.000 295.0 H2+O2<=>H+HO2 5.176E+005 2.433 53502.0 HO2+O<=>OH+O2 3.250E+013 0.000 0.0 HO2+OH<=>H2O+O2 2.456E+013 0.000 -497.0 HO2+HO2<=>H2O2+O2 1.300E+011 0.000 -1630.0 DUP HO2+HO2<=>H2O2+O2 3.658E+014 0.000 12000.0 DUP H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 LOW/ 1.865E+025 -2.300 48749.0/ TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ H2/ 3.70/ CO/ 2.80/ H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 HCO+H<=>CO+H2 7.340E+013 0.000 0.0 HCO+O<=>CO+OH 3.020E+013 0.000 0.0 HCO+O<=>CO2+H 3.000E+013 0.000 0.0 HCO+OH<=>CO+H2O 3.011E+013 0.000 0.0 HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 H+CO2<=>OCHO 7.500E+013 0.000 29000.0 HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 H+O+M<=>M+OH* 1.500E+013 0.000 5975.0 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ OH*+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 OH*+H2<=>OH+H2 2.950E+012 0.500 -444.0 OH*+N2<=>OH+N2 1.080E+011 0.500 -1242.0 OH*+OH<=>OH+OH 6.010E+012 0.500 -764.0 OH*+H<=>OH+H 1.310E+012 0.500 -167.0 OH*+AR<=>OH+AR 1.690E+012 0.000 4135.0 OH*<=>OH 1.450E+006 0.000 0.0 OH*+O2<=>OH+O2 2.100E+012 0.500 -478.0 OH*+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 OH*+CO<=>OH+CO 3.230E+012 0.500 -787.0 OH*+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 CH+O2<=>CO+OH* 4.040E+013 0.000 0.0 C2H+O<=>CO+CH* 6.200E+012 0.000 0.0 C+H+M<=>CH*+M 6.000E+014 0.000 6940.0 C2H+O2<=>CO2+CH* 2.170E+010 0.000 0.0 CH*+AR<=>CH+AR 4.000E+011 0.500 0.0 CH*+H2O<=>CH+H2O 5.300E+013 0.000 0.0 CH*+CO<=>CH+CO 2.440E+012 0.500 0.0 CH*+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 CH*+O2<=>CH+O2 2.480E+006 2.140 -1720.0 CH*+H2<=>CH+H2 1.470E+014 0.000 1361.0 CH*+CH4<=>CH+CH4 1.730E+013 0.000 167.0 CH*<=>CH 1.860E+006 0.000 0.0 CH*+N2<=>CH+N2 3.030E+002 3.400 -381.0 HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 HOCH2O<=>HOCHO+H 1.320E+015 0.004 26163.3 HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 CH2O+OCHO<=>HOCHO+HCO 5.600E+012 0.000 13600.0 CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 CH2O+CH3O<=>CH3OH+HCO 6.620E+011 0.000 2294.0 CH3+CH3OH<=>CH4+CH3O 1.440E+001 3.100 6935.0 CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 OH+CH2OH<=>H2O+CH2O 2.400E+013 0.000 0.0 O+CH2OH<=>OH+CH2O 4.200E+013 0.000 0.0 CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 CH4+HO2<=>CH3+H2O2 1.695E+001 3.740 21010.0 CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ CH3+OH<=>CH2+H2O 4.293E+4 2.568 3997.8 HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ CH3O2+CH2O<=>CH3O2H+HCO 1.990E+012 0.000 11660.0 CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 C+OH<=>CO+H 5.000E+013 0.000 0.0 C+O2<=>CO+O 5.000E+013 0.000 0.0 CH+H<=>C+H2 1.100E+014 0.000 0.0 CH+O<=>CO+H 5.700E+013 0.000 0.0 CH+OH<=>HCO+H 3.000E+013 0.000 0.0 CH2+H<=>CH+H2 3.0E+13 0.0 0.0 CH+H2O<=>H+CH2O 1.77414E+16 -1.220 23.844 CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 CH2(S)+C2H6<=>CH3+C2H5 1.200E+014 0.000 0.0 C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 CH3+C2H5<=>CH4+C2H4 1.180E+004 2.450 -2921.0 CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 CH3O2+C2H5<=>CH3O+C2H5O 8.000E+012 0.000 -1000.0 C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+011 0.000 18480.0 CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+012 0.000 13710.0 C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 DUP PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 DUP C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+012 0.000 11920.0 CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+012 0.000 11660.0 C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+013 0.000 20460.0 CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 CH2(S)+CH2CO<=>C2H4+CO 1.600E+014 0.000 0.0 HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 C2H4+HO2<=>C2H4O1-2+OH 5.575E+011 0.000 17190.0 CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H3+O2<=>CH2O+HCO 1.700E+029 -5.312 6503.1 C2H3+O2<=>CH2CHO+O 7.000E+014 -0.611 5262.4 C2H3+O2=>H+CO+CH2O 5.190E+015 -1.260 3312.6 CH3+C2H3<=>CH4+C2H2 3.920E+011 0.000 0.0 C2H3+H<=>C2H2+H2 9.000E+013 0.000 0.0 C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H+O<=>CH+CO 5.000E+013 0.000 0.0 C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 C2H2+HO2<=>CH2CO +OH 6.03E9 0.000 7949.0 C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 C2H5OH+OH<=>SC2H4OH+H2O 7.52E+04 2.49 -1474.1 C2H5OH+OH<=>PC2H4OH+H2O 3.76E+03 2.78 -1810.2 C2H5OH+OH<=>C2H5O+H2O 5.81E-03 4.28 -3560.0 C2H5OH+HO2<=>SC2H4OH+H2O2 2.45E-005 5.260 7475.1 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 1.225E-005 5.260 7475.1 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.995E-002 4.300 15333.0 C2H5OH+CH3O2<=>C2H5O+CH3O2H 3.2359E-007 5.300 10533.1 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 O2C2H4OH=>OH+CH2O+CH2O 3.125E+009 0.000 18900.0 SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 CH3COCH2+H<=>CH3COCH3 1.000E+13 0.000 0.0000 CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 CH3OCH3(+M)<=>CH3+CH3O(+M) 2.330E+019 -0.661 84139.0 LOW/ 1.720E+059 -11.40 93295.6/ TROE/ 1.000E+000 1.000E-030 8.80E+002/ H2/ 3.00/ CO/ 2.25/ CO2/ 3.00/ N2/ 1.50/ H2O/ 9.00/ CH3OCH3/ 5.00/ CH4/ 3.00/ C2H6/ 4.50/ CH3OCH3+OH<=>CH3OCH2+H2O 9.350E+005 2.290 -780.7 CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 CH3OCH3+HO2<=>CH3OCH2+H2O2 3.170E-003 4.640 10556.0 CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 1.268E-003 4.640 10556.0 CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 CH3OCH3+CH3<=>CH3OCH2+CH4 7.020E+000 3.780 9687.1 CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 CH3OCH2<=>CH3+CH2O 8.03E+12 0.440284 26490.7 PLOG/ 1.00E-02 7.494E+23 -4.5152 25236.1/ PLOG/ 1.00E-01 6.921E+28 -5.7271 27494.9/ PLOG/ 1.00E+00 4.229E+29 -5.6103 28898.3/ PLOG/ 1.00E+01 6.608E+27 -4.7073 29735.2/ PLOG/ 1.00E+02 2.659E+29 -4.9358 31785.5/ CH3OCH2+O2<=>CH3OCH2O2 1.0 1.0 1.0 PLOG/ 1.000E-003 1.120E+018 -3.37 -4294./ PLOG/ 1.000E-002 1.330E+021 -3.95 -2615./ PLOG/ 1.000E+000 1.130E+028 -5.24 4088./ PLOG/ 2.000E+000 3.910E+027 -5.00 4512./ PLOG/ 1.000E+001 2.750E+024 -3.87 4290./ PLOG/ 2.000E+001 2.970E+022 -3.23 3781./ PLOG/ 5.000E+001 5.190E+019 -2.35 2908./ PLOG/ 1.000E+002 5.430E+017 -1.73 2210./ CH3OCH2+O2<=>CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 5.080E+020 -4.39 469./ PLOG/ 1.000E-002 5.470E+023 -4.96 2183./ PLOG/ 1.000E+000 2.810E+028 -5.63 7848./ PLOG/ 2.000E+000 5.190E+027 -5.33 8144./ PLOG/ 1.000E+001 9.670E+024 -4.36 8417./ PLOG/ 2.000E+001 4.080E+023 -3.90 8494./ PLOG/ 5.000E+001 5.080E+021 -3.28 8585./ PLOG/ 1.000E+002 1.620E+020 -2.81 8619./ CH3OCH2+O2<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 8.010E+021 -3.18 3067./ PLOG/ 1.000E-002 1.730E+023 -3.55 4050./ PLOG/ 1.000E+000 2.040E+031 -5.76 11594./ PLOG/ 2.000E+000 5.990E+031 -5.87 12710./ PLOG/ 1.000E+001 9.390E+030 -5.59 14517./ PLOG/ 2.000E+001 1.090E+030 -5.30 15051./ PLOG/ 5.000E+001 3.580E+028 -4.88 15664./ PLOG/ 1.000E+002 2.410E+027 -4.55 16107./ CH3OCH2O2<=>CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 1.940E+029 -6.99 22446./ PLOG/ 1.000E-002 4.070E+027 -6.16 21619./ PLOG/ 1.000E+000 2.520E+025 -4.76 22691./ PLOG/ 2.000E+000 5.970E+024 -4.48 22868./ PLOG/ 1.000E+001 4.440E+021 -3.38 22386./ PLOG/ 2.000E+001 4.520E+019 -2.74 21803./ PLOG/ 5.000E+001 5.720E+016 -1.82 20829./ PLOG/ 1.000E+002 3.700E+014 -1.13 20034./ CH3OCH2O2<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 2.060E+036 -8.32 33415./ PLOG/ 1.000E-002 2.070E+039 -8.86 35842./ PLOG/ 1.000E+000 1.120E+040 -8.42 39835./ PLOG/ 2.000E+000 9.720E+038 -8.04 39923./ PLOG/ 1.000E+001 6.280E+035 -6.97 39900./ PLOG/ 2.000E+001 1.600E+034 -6.46 39850./ PLOG/ 5.000E+001 8.320E+031 -5.75 39719./ PLOG/ 1.000E+002 1.220E+030 -5.20 39549./ CH2OCH2O2H<=>CH2O+CH2O+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 1.660E+023 -4.53 22243./ PLOG/ 1.000E-002 5.300E+025 -4.93 24158./ PLOG/ 1.000E+000 7.810E+022 -3.50 23156./ PLOG/ 2.000E+000 4.980E+022 -3.35 23062./ PLOG/ 1.000E+001 8.460E+022 -3.22 23559./ PLOG/ 2.000E+001 9.090E+022 -3.14 23899./ PLOG/ 5.000E+001 4.590E+022 -2.94 24262./ PLOG/ 1.000E+002 1.400E+022 -2.72 24407./ CH2OCH2O2H+O2<=>O2CH2OCH2O2H 1.0 1.0 1.0 PLOG/ 1.000E-003 9.420E+012 -1.68 -4998./ PLOG/ 1.000E-002 8.160E+016 -2.50 -2753./ PLOG/ 1.000E+000 1.060E+022 -3.30 3389./ PLOG/ 2.000E+000 3.480E+020 -2.79 3131./ PLOG/ 1.000E+001 2.860E+016 -1.48 1873./ PLOG/ 2.000E+001 8.550E+014 -1.01 1312./ PLOG/ 5.000E+001 2.680E+013 -0.54 727./ PLOG/ 1.000E+002 4.870E+012 -0.32 428./ CH2OCH2O2H+O2<=>HO2CH2OCHO+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 5.900E+020 -2.88 3234./ PLOG/ 1.000E-002 2.060E+023 -3.59 5116./ PLOG/ 1.000E+000 4.450E+029 -5.29 12791./ PLOG/ 2.000E+000 2.440E+028 -4.92 12891./ PLOG/ 1.000E+001 9.420E+023 -3.68 12049./ PLOG/ 2.000E+001 1.040E+022 -3.16 11505./ PLOG/ 5.000E+001 6.950E+019 -2.60 10861./ PLOG/ 1.000E+002 3.960E+018 -2.31 10500./ O2CH2OCH2O2H<=>HO2CH2OCHO+OH 1.0 1.0 1.0 PLOG/ 1.000E-003 9.050E+023 -4.88 18805./ PLOG/ 1.000E-002 6.840E+026 -5.32 22533./ PLOG/ 1.000E+000 5.070E+016 -1.81 21175./ PLOG/ 2.000E+000 2.660E+014 -1.11 20310./ PLOG/ 1.000E+001 1.690E+010 0.18 18604./ PLOG/ 2.000E+001 1.110E+009 0.54 18100./ PLOG/ 5.000E+001 1.070E+008 0.84 17661./ PLOG/ 1.000E+002 3.860E+007 0.98 17467./ CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 CH3OCH2O+O2<=>CH3OCHO+HO2 4.380E-019 9.500 -5501.0 CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.307E+014 -1.067 -366.3 CH3OCH2O<=>CH3OCHO+H 3.300E+013 0.004 26136.3 HO2CH2OCHO<=>OCH2OCHO+OH 5.000E+016 0.000 43000.0 CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 HOCH2OCO<=>CH2OH+CO2 1.117E+017 -1.526 20771.9 HOCH2OCO<=>HOCH2O+CO 2.920E+018 -1.965 19619.0 CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 CH3OCO<=>CH3+CO2 8.69133E17 -1.81 13656.72 PLOG/ 0.05 9.72E12 -1.31 9416.71/ PLOG/ 1.00 1.25E16 -1.83 11340.77/ PLOG/ 10.00 1.04E18 -2.10 12826.89/ PLOG/ 100.00 8.69E17 -1.81 13656.72/ CH3OCO<=>CH3O+CO 8.69133E17 -1.81 13656.72 PLOG/ 0.05 1.03E3 1.29 25400.95/ PLOG/ 1.00 4.09E5 0.81 21969.12/ PLOG/ 10.00 9.02E14 -1.72 21767.45/ PLOG/ 100.00 2.825E22 -3.44 23592.37/ CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 H+C3H8<=>H2+IC3H7 1.300E+006 2.400 4471.0 H+C3H8<=>H2+NC3H7 3.490E+005 2.690 6450.0 C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 CH3+C3H8<=>CH4+IC3H7 6.400E+004 2.170 7520.0 CH3+C3H8<=>CH4+NC3H7 9.040E-001 3.650 7154.0 IC3H7+C3H8<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 C2H3+C3H8<=>C2H4+IC3H7 1.000E+011 0.000 10400.0 C2H3+C3H8<=>C2H4+NC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+IC3H7 1.000E+011 0.000 10400.0 C2H5+C3H8<=>C2H6+NC3H7 1.000E+011 0.000 10400.0 C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+000 3.970 18280.0 CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+001 3.580 14810.0 C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+000 3.970 18280.0 C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+001 3.580 14810.0 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ C3H5-A+H(+M)<=>C3H6(+M) 1.00E14 0.000 0.0 LOW/ 6.65E+059 -12.000 5967.8/ TROE/ 2.000E-002 1.097E+003 1.097E+003 6.860E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 C3H6<=>C3H5-T+H 5.620E+071 -16.580 139300.0 C3H6+O<=>C2H5+HCO 7.45E+06 1.88E+00 1.83E+02 C3H6+O=>CH2CO+CH3+H 3.05E+06 1.88E+00 1.83E+02 C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.0728 C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 C3H6+OH<=>C3H5-A+H2O 4.46E+06 2.07179 1050.8185 C3H6+OH<=>C3H5-S+H2O 1.86E+05 2.36945 2502.04531 C3H6+OH<=>C3H5-T+H2O 1.80E+06 1.97884 2235.24409 C3H6+CH3O<=>C3H5-A+CH3OH 8.4E10 0.0 2600.0 C3H6+HO2<=>C3H5-S+H2O2 9.57E+02 3.059 20798.62 C3H6+HO2<=>C3H5-T+H2O2 1.56E+04 2.82018 24427.9 PLOG/ 0.013 8.28E+54 -14.71 21141/ PLOG/ 0.9869 1.17E+42 -10.25 18891/ PLOG/ 9.87 1.17E+38 -8.77 18811/ PLOG/ 98.69 5.57E+22 -3.91 13896/ C3H6+HO2<=>IC3H7+O2 8.87E+22 -3.09 26586 PLOG/ 0.013 1.02E+07 1.16 10273/ PLOG/ 0.9869 1.31E+20 -2.58 19078/ PLOG/ 9.87 4.14E+28 -4.92 26212/ PLOG/ 98.69 8.87E+22 -3.09 26586/ C3H6+HO2<=>C3H5-A+H2O2 3.07E-02 4.4034 13547.21402 C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ PLOG/ 100.0000 1E-10 0.0 0.0/ DUP C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ DUP C3H6+H<=>C2H4+CH3 1.0 1.0 1.0 PLOG/ 0.0013 1.54E+09 1.35 2542.00/ PLOG/ 0.04 7.88E+10 0.87 3599.60/ PLOG/ 1 2.67E+12 0.47 5431.10/ PLOG/ 10 9.25E+22 -2.60 12898.00/ PLOG/ 100 1.32E+23 -2.42 16500.00/ DUP C3H6+H<=>C2H4+CH3 1.0 1.0 1.0 PLOG/ 10 1.24E+05 2.52 3679.10/ PLOG/ 100 2.51E+03 2.91 3980.90/ DUP C3H6+H<=>IC3H7 1.0 1.0 1.0 PLOG/ 0.0013 1.35E+44 -10.68 8196.40/ PLOG/ 0.04 2.11E+57 -14.23 15147.00/ PLOG/ 1 3.26E+61 -14.94 20161.00/ PLOG/ 10 5.30E+56 -13.12 20667.00/ PLOG/ 100 1.11E+50 -10.80 20202.00/ DUP C3H6+H<=>IC3H7 1.0 1.0 1.0 PLOG/ 0.0013 2.17E+130 -32.58 136140.00/ PLOG/ 0.04 2.25E+29 -5.84 4241.90/ PLOG/ 1 1.06E+30 -5.63 5613.40/ PLOG/ 10 6.11E+26 -4.44 5182.30/ PLOG/ 100 2.73E+23 -3.26 4597.00/ DUP C2H4+CH3<=>NC3H7 1.0 1.0 1.0 PLOG/ 0.0013 8.67E+48 -12.54 18206.00/ PLOG/ 0.04 1.06E+49 -12.04 20001.00/ PLOG/ 1 7.67E+47 -11.17 22366.00/ PLOG/ 10 1.81E+45 -10.03 23769.00/ PLOG/ 100 2.04E+40 -8.25 24214.00/ DUP C2H4+CH3<=> NC3H7 1.0 1.0 1.0 PLOG/ 0.0013 1.12E+43 -11.30 13080.000/ PLOG/ 0.04 7.28E+39 -9.88 13164.00/ PLOG/ 1 2.60E+33 -7.46 12416.00/ PLOG/ 10 3.85E+27 -5.38 11455.00/ PLOG/ 100 1.66E+21 -3.17 10241.00/ DUP C3H6+H<=>C3H5-A+H2 3.6437E+005 2.45484 4361.23386 C3H6+H<=>C3H5-T+H2 1.498E+002 3.3810 8909.5 C3H6+H<=>C3H5-S+H2 510.15 3.234 12357 DUP C3H6+H<=>C3H5-S+H2 396.92 3.252 12007 DUP C2H4+CH3<=>C2H3+CH4 9.76E+02 2.947 15148.00 DUP C2H4+CH3<=>C2H3+CH4 8.13E-05 4.417 8835.80 DUP C3H5-A+HO2<=>C3H5O+OH 1.0E11 0.0 0.0 PLOG/ 0.01 1.02E+013 -0.158 -1417.01/ PLOG/ 0.1 4.98E+014 -0.642 -349.128/ PLOG/ 1 7.77E+017 -1.52 2379.2/ PLOG/ 10 2.93E+015 -0.684 3615.32/ PLOG/ 100 1.64E+004 2.74 1144.38/ C3H5-A+HO2<=>C2H3CHO+H2O 1.0E11 0.0 0.0 PLOG/ 0.01 1.09 3.01 -3421.08/ PLOG/ 0.1 63.5 2.5 -2341.44/ PLOG/ 1 6.05E+005 1.39 595.059/ PLOG/ 10 3.1E+005 1.59 2677.55/ PLOG/ 100 5.07E-005 4.59 927.501/ C3H5O<=>C2H3+CH2O 1.0E11 0.0 0.0 PLOG/ 0.001 7.26E+006 0.182 17815.5/ PLOG/ 0.01 6.97E+016 -2.5 20878.7/ PLOG/ 0.1 6.64E+023 -4.23 23565/ PLOG/ 1 1.07E+026 -4.56 24622.9/ PLOG/ 10 6.5E+029 -5.37 26645/ PLOG/ 100 4.63E+031 -5.59 28915.3/ PLOG/ 1000 8.52E+025 -3.61 27863.4/ C3H5O<=>C2H3CHO+H 1.0E11 0.0 0.0 PLOG/ 0.001 3E+015 -2.31 14667.9/ PLOG/ 0.01 1.5E+022 -3.96 18283/ PLOG/ 0.1 1.95E+023 -3.99 19143.3/ PLOG/ 1 1.15E+025 -4.24 20311.2/ PLOG/ 10 1.76E+028 -4.89 22765.2/ PLOG/ 100 1.41E+027 -4.28 23770.6/ PLOG/ 1000 2.57E+020 -2.06 22040.1/ C3H5O<=>C2H4+HCO 1.0E11 0.0 0.0 PLOG/ 0.001 6.62E+016 -2.84 13197/ PLOG/ 0.01 1.26E+020 -3.53 15469.2/ PLOG/ 0.1 2.13E+021 -3.64 16584.5/ PLOG/ 1 1.07E+024 -4.16 18985/ PLOG/ 10 8.42E+025 -4.4 22382.6/ PLOG/ 100 1.86E+021 -2.73 23658.8/ PLOG/ 1000 4.75E+008 1.14 20922.5/ C2H3+CH2O<=>C2H3CHO+H 1.0E11 0.0 0.0 PLOG/ 0.001 2.6E+004 2.26 1510.3/ PLOG/ 0.01 5.13E+004 2.17 1675.54/ PLOG/ 0.1 3.99E+005 1.91 2218.34/ PLOG/ 1 1.75E+007 1.45 3428.01/ PLOG/ 10 1.35E+009 0.933 5172.99/ PLOG/ 100 2.24E+011 0.357 8001.32/ PLOG/ 1000 6.01E+005 2.09 7895.57/ C2H3+CH2O<=>C2H4+HCO 1.0E11 0.0 0.0 PLOG/ 0.001 1.11E+007 1.09 1807.2/ PLOG/ 0.01 2.47E+007 0.993 1994.94/ PLOG/ 0.1 2.47E+008 0.704 2596.2/ PLOG/ 1 1.42E+010 0.209 3934.18/ PLOG/ 10 3.45E+013 -0.726 6944.28/ PLOG/ 100 3.31E+014 -0.866 10965.7/ PLOG/ 1000 16.5 3.17 9399.76/ C3H6+O2<=>C3H5-A+HO2 5.96E19 -1.67 46192.06 C3H6+O2<=>C3H5-S+HO2 2.00E+13 0 62270 C3H6+O2<=>C3H5-T+HO2 1.00E+13 0 58770 C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 C3H6+CH3O2<=>C3H5-A+CH3O2H 7.68E-02 4.4034 13547.21402 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 7.68E-02 4.4034 13547.21402 C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.68E-02 4.4034 13547.21402 PLOG/ 0.0013 2.67E+13 0.05 10611/ PLOG/ 0.01 2.75E+13 0.05 10623/ PLOG/ 0.013 2.87E+13 0.04 10634/ PLOG/ 0.025 1.59E+14 -0.16 11125/ PLOG/ 0.1 3.10E+14 -0.22 11407/ PLOG/ 0.1315 3.78E+14 -0.24 11458/ PLOG/ 1 9.15E+07 1.42 10087/ PLOG/ 10 3.66E+05 2.14 10410/ PLOG/ 100 8.19E+02 2.84 10481/ C3H6+OH<=>C2H3OH+CH3 1.29E+06 1.65 1233 PLOG/ 0.0013 1.29E+06 1.65 1233/ PLOG/ 0.01 1.82E+04 2.10 1162/ PLOG/ 0.013 2.04E+03 2.48 1128/ PLOG/ 0.025 2.88E+02 2.80 1152/ PLOG/ 0.1 1.40E+01 3.21 1208/ PLOG/ 0.1315 7.71E+00 3.29 1216/ PLOG/ 1 1.13E+04 2.50 3238/ PLOG/ 10 2.41E+19 -1.74 13107/ PLOG/ 100 3.30E-01 3.70 3665/ C3H6+OH<=>CH3CHO+CH3 6.93E+05 1.49 -536 PLOG/ 0.0013 6.93E+05 1.49 -536/ PLOG/ 0.01 5.94E+03 2.01 -560/ PLOG/ 0.013 1.10E+03 2.22 -680/ PLOG/ 0.025 1.07E+02 2.5 -759/ PLOG/ 0.1 7.83E-01 3.1 -919/ PLOG/ 0.1315 3.07E-01 3.22 -946/ PLOG/ 1 3.16E-04 4.05 -1144/ PLOG/ 10 7.59E-06 4.49 -680/ PLOG/ 100 5.45E-05 4.22 1141/ C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ C3H5-A+CH3O2<=>C3H5O+CH3O 1.0E11 0.0 0.0 PLOG/ 0.01 3.33E+012 -0.158 -1417.01/ PLOG/ 0.1 1.66E+014 -0.642 -349.128/ PLOG/ 1 2.595E+017 -1.52 2379.2/ PLOG/ 10 9.78E+014 -0.684 3615.32/ PLOG/ 100 5.47E+003 2.74 1144.38/ C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+011 0.000 0.0 C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+012 0.000 0.0 C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 C2H3+CH3<=>C3H5-A+H 1.500E+024 -2.830 18618.0 C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ C3H5-S+O2<=>CH3CHO+HCO 3.10E31 -5.94439 5748.444 C3H5-S+O2<=>C2H3CHO+OH 2.70E19 -2.14 5142.8804 C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 C3H5-T+O2<=>CH3COCH2+O 9.86E25 -3.751 11255.4 C3H5-T+O2<=>CH3CO+CH2O 2.55E20 -2.60843 1565.705 C3H5-T+O2<=>C3H4-A+HO2 3.59E10 -0.27 -413.595 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 C3H4-P+C3H5-A<=>C3H3+C3H6 3.000E+012 0.000 7700.0 C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 C3H4-A+HO2=>C2H4+CO+OH 1.000E+011 0.000 14000.0 C3H4-A+HO2<=>C3H3+H2O2 0.035805 4.170 9632.764 C3H4-A+CH3O2<=>C3H3+CH3O2H 0.07161 4.170 9632.764 C3H4-P+HO2<=>C3H3+H2O2 0.0955 4.170 9632.764 C3H4-P+CH3O2<=>C3H3+CH3O2H 0.0955 4.170 9632.764 C3H4-A+H<=>C3H3+H2 6.625E3 3.095 5522. C3H4-P+OH<=>C3H3+H2O 4.94E+06 2.02715 1059.58792 C3H4-A+OH<=>C3H3+H2O 14.82E+04 2.49237 1807.16083 C3H4-P+H<=>C3H3+H2 3.572E4 2.825 4821. PLOG/ 0.03947 2.9512E+09 1.28 13474./ PLOG/ 1. 1.0965E+10 1.13 13929./ PLOG/ 10. 3.3113E+13 0.195 17579./ C3H3+H<=>H2CCC(S)+H2 1.0000E+18 -1.23 15111. PLOG/ 0.03947 2.6915E+09 1.05 5371./ PLOG/ 1. 2.8840E+13 -.03 9448./ PLOG/ 10. 1.0000E+18 -1.23 15111./ C3H4-A<=>C3H4-P 4.7863E+48 -10.0 88685. PLOG/ 1. 7.762E+39 -7.80 78446./ PLOG/ 10. 4.786E+48 -10.0 88685./ CC3H4<=>C3H4-P 1.6596E+37 -7.24 48013. PLOG/ 0.03947 2.5119E+50 -11.82 50914./ PLOG/ 1. 1.2303E+37 -7.51 45551./ PLOG/ 10. 1.6596E+37 -7.24 48013./ CC3H4<=>C3H4-A 5.0119E+35 -6.87 51298. PLOG/ 0.03947 9.7724E+43 -9.97 56007./ PLOG/ 1. 2.5119E+26 -4.56 43922./ PLOG/ 10. 5.0119E+35 -6.87 51298./ C3H4-P<=>C3H3+H 6.48E+30 -4.65505 93925.17838 PLOG/ 1 6.48E+30 -4.65505 93925.17838/ PLOG/ 10 1.21E+25 -2.78731 92376.05572/ C3H4-A<=>C3H3+H 1.32E+31 -4.74917 92079.49976 PLOG/ 1 1.32E+31 -4.74917 92079.499769/ PLOG/ 10 3.65E+25 -2.94992 90624.92559/ C3H3+H<=>CC3H4 3.2359E+18 -2.05 2053. PLOG/ 0.03947 8.9125E+112 -28.26 83611./ PLOG/ 1. 1.0715E+21 -2.95 2687./ PLOG/ 10. 3.2359E+18 -2.05 2053./ H2CCC(S)+O2<=>CO2+C2H2 1.0E13 0.0 0.0 C3H4-A+H<=>C3H5-A 2.21E+61 -15.25 20076 PLOG/ 0.001 2.21E+61 -15.25 20076/ PLOG/ 0.039 1.24E+52 -12.02 17839/ PLOG/ 1.00 4.67E+51 -11.45 21340/ PLOG/ 10.00 3.75E+48 -10.27 22511/ PLOG/ 100.00 4.23E+43 -8.61 22522/ DUP C3H4-A+H<=>C3H5-A 2.21E+61 -15.25 20076 PLOG/ 0.001 2.80E+38 -8.67 8035/ PLOG/ 0.039 9.33E+36 -8.19 7462/ PLOG/ 1.00 3.32E+30 -5.78 6913/ PLOG/ 10.00 2.29E+26 -4.32 6163/ PLOG/ 100.00 4.38E+21 -2.71 5187/ DUP C3H4-A+H<=>C3H4-P+H 2.44E+10 1.04 2159 PLOG/ 0.001 8.49E+10 0.89 2503/ PLOG/ 0.039 1.48E+13 0.26 4103/ PLOG/ 1.00 2.48E+15 -0.33 6436/ PLOG/ 10.00 2.35E+25 -3.23 13165/ PLOG/ 100.00 1.02E+24 -2.67 15552/ DUP C3H4-A+H<=>C3H4-P+H 2.44E+10 1.04 2159 PLOG/ 10.00 1.79E+07 1.98 4521/ PLOG/ 100.00 4.63E+04 2.62 4466/ DUP C3H4-A+H<=>CH3+C2H2 3.74E+01 3.35 57.75 PLOG/ 0.001 1.23E+08 1.53 4737/ PLOG/ 0.039 2.72E+09 1.2 6834/ PLOG/ 1.00 1.26E+20 -1.83 15003/ PLOG/ 10.00 1.68E+16 -0.6 14754/ PLOG/ 100.00 1.37E+17 -0.79 17603/ DUP C3H4-A+H<=>CH3+C2H2 3.74E+01 3.35 57.75 PLOG/ 1.00 1.23E+04 2.68 6335/ PLOG/ 10.00 3.31E+08 1.14 8886/ PLOG/ 100.00 1.28E+06 1.71 9774/ DUP C3H4-A+H<=>C3H5-T 6.44E+102 -27.51 51768 PLOG/ 0.001 6.44E+102 -27.51 51768/ PLOG/ 0.039 1.55E+53 -13.1 14472/ PLOG/ 1.00 1.90E+53 -12.59 16726/ PLOG/ 10.00 7.95E+51 -11.82 18286/ PLOG/ 100.00 4.21E+52 -11.64 22262/ DUP C3H4-A+H<=>C3H5-T 6.44E+102 -27.51 51768 PLOG/ 0.001 1.10E+54 -14.29 10809/ PLOG/ 0.039 9.88E+44 -11.21 8212/ PLOG/ 1.00 2.81E+40 -9.42 7850/ PLOG/ 10.00 2.60E+35 -7.57 7147/ PLOG/ 100.00 9.88E+29 -5.53 6581/ DUP C3H4-P+H<=>C3H5-T 8.85E+51 -13.04 12325 PLOG/ 0.001 8.85E+51 -13.04 12325/ PLOG/ 0.039 3.17E+52 -12.69 14226/ PLOG/ 1.00 2.87E+53 -12.51 16853/ PLOG/ 10.00 9.51E+51 -11.74 18331/ PLOG/ 100.00 4.51E+52 -11.58 22207/ DUP C3H4-P+H<=>C3H5-T 8.85E+51 -13.04 12325 PLOG/ 0.001 1.97E+46 -11.91 7456/ PLOG/ 0.039 2.59E+45 -11.23 8046/ PLOG/ 1.00 6.93E+39 -9.11 7458/ PLOG/ 10.00 6.80E+34 -7.29 6722/ PLOG/ 100.00 5.65E+29 -5.39 6150/ DUP C3H4-P+H<=>C3H5-S 3.38E+49 -12.75 14072 PLOG/ 0.039 3.38E+49 -12.75 14072/ PLOG/ 1.00 1.37E+51 -12.55 15428/ PLOG/ 10.00 3.88E+50 -11.9 16915/ PLOG/ 100.00 2.17E+49 -11.1 18746/ DUP C3H4-P+H<=>C3H5-S 3.38E+49 -12.75 14072 PLOG/ 0.001 1.49E+38 -10.11 7458/ PLOG/ 0.039 2.98E+43 -11.43 8736/ PLOG/ 1.00 5.75E+39 -9.51 8772/ PLOG/ 10.00 4.33E+40 -9.6 9401/ PLOG/ 100.00 3.44E+34 -7.36 8558/ DUP C3H4-P+H<=>CH3+C2H2 2.12E+10 1.06 3945 PLOG/ 0.001 2.44E+10 1.04 3980/ PLOG/ 0.039 3.89E+10 0.989 4114/ PLOG/ 1.00 3.46E+12 0.442 5463/ PLOG/ 10.00 1.72E+14 -0.01 7134/ PLOG/ 100.00 1.90E+15 -0.29 8306/ CH3+C2H2<=>C3H5-S 1.78E+42 -10.4 13647 PLOG/ 0.001 1.78E+42 -10.4 13647/ PLOG/ 0.039 1.52E+44 -10.73 15256/ PLOG/ 1.00 1.19E+44 -10.19 18728/ PLOG/ 10.00 6.02E+43 -9.74 20561/ PLOG/ 100.00 1.42E+42 -8.91 22235/ DUP CH3+C2H2<=>C3H5-S 1.78E+42 -10.4 13647 PLOG/ 1.00 8.49E+35 -8.43 12356/ PLOG/ 10.00 3.04E+32 -7.01 12357/ PLOG/ 100.00 1.69E+27 -5.07 11690/ DUP C3H4-A+O2<=>C3H3+HO2 4.00E+13 0 41320 C3H4-P+O2<=>C3H3+HO2 3.00E+13 0 42630 C3H3+OH<=>CH2O+C2H2 2.0E12 0.0 0.0 C3H3+OH<=>C2H3+HCO 1.0E13 0.0 0.0 C3H3+OH<=>C2H4+CO 1.0E13 0.0 0.0 C3H3+OH<=>H2CCC(S)+H2O 1.0E12 0.0 0.0 C3H3+O2<=>CH2CO+HCO 1.70E5 1.7 1500. C3H6+HO2<=>C3H6OOH1-2 1.000E+011 0.000 11000.0 C3H6OOH1-3=>OH+CH2O+C2H4 3.035E+015 -0.790 27400.0 C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 C3H5-A+C2H2<=>C*CC*CCJ 1.000E+012 0.000 6883.4 C3H3+C2H2<=>C#CC*CCJ 4.110E+072 -18.200 45400.0 CJ*CC*CC*O<=>C*CC*CCJ*O 4.300E+011 -1.050 4118.0 CJ*CC*CC*O<=>C2H2+CJ*CC*O 3.000E+013 0.000 43710.0 CJ*CC*O<=>C2H3CO 1.400E+009 0.980 32100.0 C2H2+HCO<=>CJ*CC*O 7.770E+006 1.410 7755.0 C*CC*CCJ+H<=>C*CC*CC 2.300E+020 -1.600 3020.0 C*CC*CC+H<=>C*CC*CCJ+H2 7.000E+006 2.000 5000.0 C*CC*CC+OH<=>C*CC*CCJ+H2O 7.000E+006 2.000 0.0 C*CC*CCJ+OH<=>C*CC*CCOH 1.500E+013 0.000 0.0 HOC*CC*O+OH<=>HOC*CCJ*O+H2O 2.690E+010 0.760 -340.0 HOC*CC*O+HO2<=>HOC*CCJ*O+H2O2 1.000E+012 0.000 11920.0 HOC*CC*O+CH3<=>HOC*CCJ*O+CH4 3.980E+012 0.000 8700.0 HOC*CC*O+O<=>HOC*CCJ*O+OH 7.180E+012 0.000 1389.0 HOC*CC*O+O2<=>HOC*CCJ*O+HO2 2.000E+013 0.000 40700.0 HOC*CC*O+H<=>HOC*CCJ*O+H2 2.600E+012 0.000 2600.0 C2H2OH+CO<=>HOC*CCJ*O 1.510E+011 0.000 4810.0 !HOCO<=>CO+OH 6.300E+032 -5.960 32470.0 !PLOG/ 0.0009869 1.55E-08 2.93 8768/ !PLOG/ 0.0029607 1.77E+03 0.34 18076/ !PLOG/ 0.029607 2.02E+13 -1.87 22755/ !PLOG/ 0.09869 1.68E+18 -3.05 24323/ !PLOG/ 0.29607 2.50E+24 -4.63 27067/ !PLOG/ 0.9869 4.54E+26 -5.12 27572/ !PLOG/ 2.9607 7.12E+28 -5.60 28535/ !PLOG/ 9.869 5.48E+29 -5.70 28899/ !PLOG/ 29.607 9.89E+31 -6.19 30518/ !PLOG/ 98.69 5.74E+33 -6.53 32068/ !PLOG/ 296.07 2.61E+33 -6.29 32231/ !PLOG/ 986.9 6.30E+32 -5.96 32470/ C3H5-A+C3H5-A<=>C3H4-A+C3H6 9.55E40 -9.3 12470 PLOG/ 1 4.77E40 -9.3 12470/ PLOG/ 4 3.97E32 -6.80 9180/ PLOG/ 10 1.46E28 -5.5 7410/ !-------------------------------------------------------------------------------! ! DMM !-------------------------------------------------------------------------------! !unimolecular decomposition CH3OCH2OCH3(+M) = CH3OCH2O+CH3(+M) 2.33E+19 -0.66 84139.5 ! analogy to the reaction CH3OCH3=CH3+CH3O from Reference 1 Low /1.72E+59 -11.40 93295.6/ Troe /1.0 1.0E-30 880./ H2/3.0/ H2O/9.0/ CH4/3.0/ CO/2.25/ CO2/3.0/ C2H6/4.5/ AR/1.0/ CH3OCH2OCH3 = CH3OCH2+CH3O 1.24E+25 -2.29 85330. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2O+CH3CH2 from reference 2 CH3OCH2OCH3(+M) = CH3OCH3+CH2O(+M) 1.0E+14 0.00 65210. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4 from reference 2 Low /5.72E+96 -23.0 80813 / Troe /1.17E-3 379 1.58E+7 4730/ !hydrogen abstractions and b-scissions CH3OCH2OCH3+H = CH3OCH2OCH2+H2 3.940E+00 4.13 1.780E+03 ! analogy to the reaction CH3OCH3+H=CH3OCH2+H2 from Reference 1 CH3OCH2OCH3+H = CH3OCHOCH3+H2 3.700E+12 0.00 3.170E+03 ! analogy to the reaction CH3CH2OCH2CH3+H=CH3CH2OCHCH3+H2 from Reference 2, with the A factor divided by 2 CH3OCH2OCH3+OH = CH3OCH2OCH2+H2O 60.63727063 3.498027299 -2206.416322 CH3OCH2OCH3+OH = CH3OCHOCH3+H2O 18924.82581 2.721735826 -1243.862993 ! CH3OCH2OCH3+O = CH3OCH2OCH2+OH 2.689E+07 2.00 2.632E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCH2CH2+OH from Reference 4 CH3OCH2OCH3+O = CH3OCHOCH3+OH 8.000E+12 0.00 3.038E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCHCH3+OH from Reference 5, with the A factor divided by 2 ! CH3OCH2OCH3+CH3 = CH3OCH2OCH2+CH4 1.019E+01 3.78 9.688E+03 ! analogy to the reaction CH3OCH3+CH3=CH3OCH2+CH4 from Reference 6 CH3OCH2OCH3+CH3 = CH3OCHOCH3+CH4 5.000000E+012 0.000000E+000 9.749000E+003 ! analogy to the reaction CH3CH2OCH2CH3+CH3=CH3CH2OCHCH3+CH4 from Dias_UCL mech ! CH3OCH2OCH3+HO2 = CH3OCH2OCH2+H2O2 2.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 CH3OCH2OCH3+HO2 = CH3OCHOCH3+H2O2 2.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 ! CH3OCH2OCH3+O2 = CH3OCH2OCH2+HO2 2.000E+13 0.00 4.560E+04 ! Reference 9 CH3OCH2OCH3+O2 = CH3OCHOCH3+HO2 3.330E+12 0.00 4.354E+04 ! Reference 9 ! ! help to control ~600K CH3OCH2OCH3+CH3O = CH3OCH2OCH2+CH3OH 6.020E+11 0.00 4.074E+03 ! analogy to the reaction CH3OCH3+CH3O=CH3OCH2+CH3OH from Reference 8 CH3OCH2OCH3+CH3O = CH3OCHOCH3+CH3OH 5.000E+11 0.00 4.552E+03 ! Reference 9 ! CH3OCH2OCH3+CH3O2 = CH3OCH2OCH2+CH3O2H 1.268e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech CH3OCH2OCH3+CH3O2 = CH3OCHOCH3+CH3O2H 1.268e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech ! CH3OCH2OCH3+O2CHO = CH3OCH2OCH2+HO2CHO 4.425e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech CH3OCH2OCH3+O2CHO = CH3OCHOCH3+HO2CHO 4.425e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech ! CH3OCH2OCH3+OCHO = CH3OCH2OCH2+HOCHO 1.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech CH3OCH2OCH3+OCHO = CH3OCHOCH3+HOCHO 1.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech ! CH3OCH2OCH2 = CH3OCH2+CH2O 5.56682E+12 0.258088718 24633.90111 CH3OCHOCH3 = CH3OCHO+CH3 2185869965 1.154898466 13541.98621 ! ! low temperature mech. ! ! class 11 addition of o2 to alkyl ! r. + o2 = roo. ! CH3OCH2OCH2 + O2 = CH3OCH2OCH2O2 1.3e+15 -1.0 0.0 CH3OCHOCH3 + O2 = CH3OCHO2OCH3 2.8e+15 -1.0 0.0 ! ! class 15 ro2 isomerization ! h atom transfers from a carbon to the o radical site ! includes transition state rings of 5, 6, 7, 8 atoms ! roo. = .qooh ! ! CH3OCH2OCH2O2 = CH3OCHOCH2OOH 1044.202883 2.326042465 11363.04014 ! TS3 CH3OCH2OCH2O2 = CH2OCH2OCH2OOH 255.0593584 2.157137814 12347.80308 ! TS4 CH3OCHO2OCH3 = CH3OCHOOHOCH2 4.351810751 2.922680684 13929.97352 ! TS5 ! ! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals ! roo. + roo. = ro. + ro. + o2 ! CH3OCH2OCH2O2 + CH3OCH2OCH2O2 = COCOCOj + COCOCOj + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / CH3OCH2OCH2O2 + CH3OCHO2OCH3 = COCOCOj + CH3OCHOOCH3 + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / CH3OCHO2OCH3 + CH3OCHO2OCH3 = CH3OCHOOCH3 + CH3OCHOOCH3 + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / ! ! class 21 ! rooh = ro + oh ! CH3OCH2OCH2OOH = COCOCOj + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) CH3OCHOOHOCH3 = CH3OCHOOCH3 + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) ! ! ! class 22 decomposition of alkylperoxy radical (ro.) ! CH3OCHOOCH3 = CH3O + CH3OCHO 1.944E+16 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) x2 for two sites ! ! ! class 23 decomposition of .qooh to form cyclic ether (qo) and oh ! .qooh = qo + oh ! ! CH3OCHOCH2OOH = C3H6O3_13 + OH 7.92251E+18 -1.802940385 17358.15973 ! TS6 rev / 0.0 0.00 0.00 / CH2OCH2OCH2OOH = C3H6O3_15 + OH 2.1428E+20 -2.479870751 17501.3257 ! TS8 rev / 0.0 0.00 0.00 / CH3OCHOOHOCH2 = C3H6O3_13 + OH 1.13847E+13 -0.382866515 19343.15482 ! TS9 rev / 0.0 0.00 0.00 / ! ! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission ! .qooh = carbonyl + carbonyl + oh ! CH3OCHOCH2OOH = CH3OCHO + CH2O + OH 2.38201E+12 0.608459771 33839.51923 ! TS7 rev / 0.0 0.00 0.00 / CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH 451.0939319 2.869570989 16883.28514 ! TS10 rev / 0.0 0.00 0.00 / ! ! class 26 qooh + o2 = o2qooh ! addition of second o2 ! ! CH3OCHOCH2OOH + O2 = CH3OCHO2OCH2OOH 2.8e+15 -1.0 0.0 CH2OCH2OCH2OOH + O2 = CH2O2OCH2OCH2OOH 1.3e+15 -1.0 0.0 CH3OCHOOHOCH2 + O2 = CH3OCHOOHOCH2O2 1.3e+15 -1.0 0.0 ! ! ! class 27 decomposition of peroxyalkylhydroperoxide to form ketohydroperoxides (ket) plus oh ! .ooqooh = ketohydroperoxide + oh ! (1st number is ketene group; 2nd number is ooh group) ! ! CH3OCHO2OCH2OOH = CH3OCHOOHOCHO + OH 2.175905376 2.922680684 13929.97352 ! estimated the same as CH3OCHO2OCH3 = CH3OCHOOHOCH2, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH CH2O2OCH2OCH2OOH = CH2OOHOCH2OCHO + OH 255.0593584 2.157137814 12347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH CH3OCHOOHOCH2O2 = CH3OCOOCH2OOH + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH ! ! ! class 28 ketohydroperoxide decomposition ! CH3OCHOOHOCHO = CH3OCHO + OCHO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / CH3OCHOOHOCHO = CHOOCHO + CH3O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / CH2OOHOCH2OCHO = OCH2OCHO + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / CH3OCOOCH2OOH = CH3OCOO + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / ! ! ! ! class 29 cyclic ether (qo) reacts with oh and ho2 ! qo + oh = h2o + products ! qo + ho2 = h2o2 + products ! C3H6O3_13 + OH = HCO + CH3OCHO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C3H6O3_13 + OH = CH2O + CH3OCO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C3H6O3_15 + OH = CH2O + CH2OCHO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! C3H6O3_13 + HO2 = HCO + CH3OCHO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C3H6O3_13 + HO2 = CH2O + CH3OCO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C3H6O3_15 + HO2 = CH2O + CH2OCHO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! ! class 30 miscellaneous reactions ! simplyfied consumption mechanisms for aldehydes ! CHOOCHO + O2 = CHOOCO + HO2 1.00E+13 0.00 49700 ! analogy to CH3OCHO + O2 = CH3OCO + OOH in in Rodriguez et al., JPCA 2015, 119, 7905 (Fischer, Curran 2000) CHOOCHO + OH = CHOOCO + H2O 1.61E+06 1.87 26300 ! analogy to CH3OCHO + OH = CH3OCO + H2O in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCHO + H = CHOOCO + H2 2.72E+07 1.94 7880 ! analogy to CH3OCHO + H = CH3OCO + H2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCHO + O = CHOOCO + OH 2.35E+05 2.50 2230 ! analogy to CH3OCHO + O = CH3OCO + OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CHOOCHO + HO2 = CHOOCO + H2O2 1.22E+12 0.00 17000 ! analogy to CH3OCHO + OOH = CH3OCO + H2O2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CHOOCHO + HCO = CHOOCO + CH2O 1.8E+11 0.00 12900 ! analogy to CH3OCHO + CHO = CH3OCO + HCHO in in Rodriguez et al., JPCA 2015, 119, 7905 (Tsang 86) CHOOCHO + CH3 = CHOOCO + CH4 65.64 3.32 10000 ! analogy to CH3OCHO + CH3 = CH3OCO + CH4 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCHO + CH3O = CHOOCO + CH3OH 5.48E11 0.00 5000 ! analogy to CH3OCHO + CH3O = CH3OCO + CH3OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) ! CHOOCO = CO2 + HCO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3 + CO2 in Burke et al., CNF 2015, 162, 315 plog/ 0.05 9.72e12 -1.31 9416.71/ plog/ 1.00 1.25e16 -1.83 11340.77/ plog/ 10.00 1.04e18 -2.10 12826.89/ plog/ 100.00 8.69e17 -1.81 13656.72/ CHOOCO = OCHO + CO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3O + CO in Burke et al., CNF 2015, 162, 315 plog/ 0.05 1.03e3 1.29 25400.95/ plog/ 1.00 4.09e5 0.81 21969.12/ plog/ 10.00 9.02e14 -1.72 21767.45/ plog/ 100.00 2.825e22 -3.44 23592.37/ ! CH3OCOO = CO2 + CH3O 1.606E+14 0.087 1.635E+04 ! from Sun et al., CNF 2016, 164, 224 (i.e. COC*OOj = CH3O + CO2) ! ! !-------------------------------------------------------------------------------! ! DMM2 !-------------------------------------------------------------------------------! !unimolecular decomposition DMM2(+M) = COCOCOj+CH3(+M) 2.33E+19 -0.66 84139.5 ! analogy to the reaction CH3OCH3=CH3+CH3O from Reference 1 Low /1.72E+59 -11.40 93295.6/ Troe /1.0 1.0E-30 880./ H2/3.0/ H2O/9.0/ CH4/3.0/ CO/2.25/ CO2/3.0/ C2H6/4.5/ AR/1.0/ DMM2 = CH3OCH2OCH2+CH3O 1.24E+25 -2.29 85330. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2O+CH3CH2 from reference 2 DMM2 = CH3OCH2O+CH3OCH2 1.24E+25 -2.29 85330. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2O+CH3CH2 from reference 2 DMM2(+M) = CH3OCH2OCH3+CH2O(+M) 1.0E+14 0.00 65210. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4 from reference 2 Low /5.72E+96 -23.0 80813 / Troe /1.17E-3 379 1.58E+7 4730/ !hydrogen abstractions and b-scissions DMM2+H = DMM2A+H2 3.940E+00 4.13 1.780E+03 ! analogy to the reaction CH3OCH3+H=CH3OCH2+H2 from Reference 1 DMM2+H = DMM2B+H2 7.400E+12 0.00 3.170E+03 ! analogy to the reaction CH3CH2OCH2CH3+H=CH3CH2OCHCH3+H2 from Reference 2 DMM2+OH = DMM2A+H2O 60.63727063 3.498027299 -2206.416322 DMM2+OH = DMM2B+H2O 37849.65162 2.721735826 -1243.862993 ! DMM2+O = DMM2A+OH 2.689E+07 2.00 2.632E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCH2CH2+OH from Reference 4 DMM2+O = DMM2B+OH 1.600E+13 0.00 3.038E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCHCH3+OH from Reference 5 ! DMM2+CH3 = DMM2A+CH4 1.019E+01 3.78 9.688E+03 ! analogy to the reaction CH3OCH3+CH3=CH3OCH2+CH4 from Reference 6 DMM2+CH3 = DMM2B+CH4 1.000000E+013 0.000000E+000 9.749000E+003 ! analogy to the reaction CH3CH2OCH2CH3+CH3=CH3CH2OCHCH3+CH4 from Dias_UCL mech ! DMM2+HO2 = DMM2A+H2O2 2.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 DMM2+HO2 = DMM2B+H2O2 4.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 ! ! DMM2+O2 = DMM2A+HO2 2.000E+13 0.00 4.560E+04 ! analogy to the reaction CH3OCH2OCH3+O2=CH3OCH2OCH2+HO2 from Reference 9 DMM2+O2 = DMM2B+HO2 6.660E+12 0.00 4.354E+04 ! analogy to the reaction CH3OCH2OCH3+O2=CH3OCHOCH3+HO2 from Reference 9, with the A factor multiplied by 2 ! DMM2+CH3O = DMM2A+CH3OH 6.020E+11 0.00 4.074E+03 ! analogy to the reaction CH3OCH3+CH3O=CH3OCH2+CH3OH from Reference 8 DMM2+CH3O = DMM2B+CH3OH 1.000E+12 0.00 4.552E+03 ! analogy to the reaction CH3OCH2CH3+CH3O=CH3OCHOCH3+CH3OH from Reference 9 ! ! ! DMM2+CH3O2 = DMM2A+CH3O2H 1.268e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech DMM2+CH3O2 = DMM2B+CH3O2H 2.536e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech x2 ! DMM2+O2CHO = DMM2A+HO2CHO 4.425e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech DMM2+O2CHO = DMM2B+HO2CHO 8.850e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech x2 ! DMM2+OCHO = DMM2A+HOCHO 1.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech DMM2+OCHO = DMM2B+HOCHO 2.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech x2 ! DMM2A = CH3OCH2OCH2+CH2O 3.23997E+14 -0.217483929 25199.87531 DMM2B = COCOC*O+CH3 82257065.17 1.497833372 13452.5614 DMM2B = CH3OCH2+CH3OCHO 2.48337E+11 0.543999934 12805.60042 COCOCOj = CH3OCH2O+CH2O 2.720E+21 -2.45 1.697E+04 ! analogy to the reaction CH3CH2CH2O=CH3CH2+CH2O from Reference 11 COCOCOj = H+COCOC*O 8.890E+10 0.75 2.106E+04 ! analogy to the reaction CH3CH2CH2O=CH3CH2CHO+H from Reference 11 !secondary mech for COCOC*O COCOC*O+H = CjOCOC*O+H2 1.880E+05 2.80 6.280E+03 ! analogy to the reaction CH3CH2OCHO+H=CH2CH2OCHO+H2 from Reference 12 COCOC*O+H = COCjOC*O+H2 3.250E+05 2.40 4.471E+03 ! analogy to the reaction CH3CH2OCHO+H=CH3CHOCHO+H2 from Reference 12 COCOC*O+H = COCOCj*O+H2 6.500E+05 2.40 4.471E+03 ! analogy to the reaction CH3CH2OCHO+H=CH3CH2OCO+H2 from Reference 12 COCOC*O+OH = CjOCOC*O+H2O 1.050E+05 1.00 1.586E+03 ! analogy to the reaction CH3CH2OCHO+OH=CH2CH2OCHO+H2O from Reference 12 COCOC*O+OH = COCjOC*O+H2O 1.160E+07 1.60 -3.500E+01 ! analogy to the reaction CH3CH2OCHO+OH=CH3CHOCHO+H2O from Reference 12 COCOC*O+OH = COCOCj*O+H2O 2.330E+07 1.60 -3.500E+01 ! analogy to the reaction CH3CH2OCHO+OH=CH3CH2OCO+H2O from Reference 12 COCOC*O+O = CjOCOC*O+OH 1.030E+14 0.00 7.850E+03 ! analogy to the reaction CH3CH2OCHO+O=CH2CH2OCHO+H2O from Reference 12 COCOC*O+O = COCjOC*O+OH 2.810E+13 0.00 5.200E+03 ! analogy to the reaction CH3CH2OCHO+O=CH3CHOCHO+H2O from Reference 12 COCOC*O+O = COCOCj*O+OH 5.510E+05 2.50 2.830E+03 ! analogy to the reaction CH3CH2OCHO+O=CH3CH2OCO+H2O from Reference 12 COCOC*O+CH3 = CjOCOC*O+CH4 1.290E+12 0.00 1.160E+04 ! analogy to the reaction CH3CH2OCHO+CH3=CH2CH2OCHO+CH4 from Reference 12 COCOC*O+CH3 = COCjOC*O+CH4 3.980E+11 0.00 9.500E+03 ! analogy to the reaction CH3CH2OCHO+CH3=CH3CHOCHO+CH4 from Reference 12 COCOC*O+CH3 = COCOCj*O+CH4 1.510E+00 3.50 5.481E+03 ! analogy to the reaction CH3CH2OCHO+CH3=CH3CH2OCO+CH4 from Reference 12 COCOC*O+HO2 = CjOCOC*O+H2O2 1.680E+13 0.00 2.043E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH2CH2OCHO+H2O2 from Reference 12 COCOC*O+HO2 = COCjOC*O+H2O2 5.600E+12 0.00 1.770E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH3CHOCHO+H2O2 from Reference 12 COCOC*O+HO2 = COCOCj*O+H2O2 9.640E+03 2.60 1.391E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH3CH2OCO+H2O2 from Reference 12 COCOC*O+O2 = CjOCOC*O+HO2 2.000E+13 0.00 4.750E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH2CH2OCHO+HO2 from Reference 12 COCOC*O+O2 = COCjOC*O+HO2 4.000E+13 0.00 4.750E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH3CHOCHO+HO2 from Reference 12 COCOC*O+O2 = COCOCj*O+HO2 2.000E+13 0.00 4.970E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH3CH2OCO+HO2 from Reference 12 COCOC*O+CH3O = CjOCOC*O+CH3OH 3.000E+11 0.00 7.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH2CH2OCHO+CH3OH from Reference 12 COCOC*O+CH3O = COCjOC*O+CH3OH 3.000E+11 0.00 7.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH3CHOCHO+CH3OH from Reference 12 COCOC*O+CH3O = COCOCj*O+CH3OH 5.480E+11 0.00 5.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH3CH2OCO+CH3OH from Reference 12 CjOCOC*O = CH2OCHO+CH2O 1.340E+13 -0.40 2.461E+04 ! analogy to the reaction CH2CH2OCHO=OCHO+C2H4 from Reference 12 COCjOC*O = CH3OCHO+HCO 4.170E+15 -0.90 1.404E+04 ! analogy to the reaction CH3CHOCHO=CH3CHO+CHO from Reference 12 COCOCj*O = CH3OCH2+CO2 6.63E+07 -0.07 7884.7 ! analogy to the reaction CH3OCO=CH3+CO2 from Reference 13 plog / 0.0066 6.63E+07 -0.07 7884.7/ plog / 0.0395 2.21E+08 0.00 7835.7/ plog / 0.0921 5.12E+08 0.00 7928.7/ plog / 0.2632 9.56E+08 0.05 7937.9/ plog / 1.0000 1.89E+09 0.13 7974.3/ plog / 10.000 1.06E+10 0.18 8377.5/ COCOCj*O = CH3OCH2O+CO 9.69E-02 2.4 23745.7 ! analogy to the reaction CH3OCO=CH3+CO2 from Reference 13 plog / 0.0066 9.69E-02 2.40 23745.7/ plog / 0.0395 1.61E-03 3.08 20768.1/ plog / 0.0921 3.41E-01 2.53 22081.7/ plog / 0.2632 2.75E-02 2.93 19724.9/ plog / 1.0000 6.11E-02 2.95 17750.1/ plog / 10.000 1.34E+00 2.76 13286.8/ ! ! ! low temperature mech. ! ! class 11 addition of o2 to alkyl ! r. + o2 = roo. ! DMM2A + O2 = DMM2AO2 1.3e+15 -1.0 0.0 DMM2B + O2 = DMM2BO2 2.8e+15 -1.0 0.0 ! ! class 15 ro2 isomerization ! h atom transfers from a carbon to the o radical site ! includes transition state rings of 5, 6, 7, 8 atoms ! roo. = .qooh ! ! DMM2AO2 = DMM2_OOH1_3 1044.202883 2.326042465 11363.04014 ! analogy to reaction CH3OCH2OCH2O2 = CH3OCHOCH2OOH DMM2AO2 = DMM2_OOH1_5 255.0593584 2.157137814 9347.80308 ! analogy to reaction CH3OCH2OCH2O2 = CH2OCH2OCH2OOH DMM2BO2 = DMM2_OOH3_1 2.175905376 2.922680684 13929.97352 ! analogy to reaction CH3OCHO2OCH3 = CH3OCHOOHOCH2 DMM2BO2 = DMM2_OOH3_5 1044.202883 2.326042465 11363.04014 ! analogy to reaction CH3OCH2OCH2O2 = CH3OCHOCH2OOH DMM2BO2 = DMM2_OOH3_7 255.0593584 2.157137814 12347.80308 ! analogy to reaction CH3OCH2OCH2O2 = CH2OCH2OCH2OOH ! ! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals ! roo. + roo. = ro. + ro. + o2 ! DMM2AO2 + DMM2AO2 = COCOCOCOj + COCOCOCOj + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM2AO2 + DMM2BO2 = COCOCOCOj + DMM2BO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM2BO2 + DMM2BO2 = DMM2BO + DMM2BO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / ! ! class 21 ! rooh = ro + oh ! DMM2AOOH = COCOCOCOj + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) DMM2BOOH = DMM2BO + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) ! ! ! class 22 decomposition of alkylperoxy radical (ro.) ! DMM2BO = CH3O + COCOC*O 9.72E+15 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) DMM2BO = CH3OCHO + CH3OCH2O 9.72E+15 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) ! ! ! class 23 decomposition of .qooh to form cyclic ether (qo) and oh ! .qooh = qo + oh ! ! DMM2_OOH1_3 = C4H8O4_13 + OH 7.92251E+18 -1.802940385 17358.15973 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / DMM2_OOH1_5 = C4H8O4_15 + OH 2.1428E+20 -2.479870751 15501.3257 ! analogy to CH2OCH2OCH2OOH = C3H6O3_15 + OH rev / 0.0 0.00 0.00 / DMM2_OOH3_1 = C4H8O4_13 + OH 1.13847E+13 -0.382866515 19343.15482 ! analogy to CH3OCHOOHOCH2 = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / DMM2_OOH3_5 = C4H8O4_35 + OH 7.92251E+18 -1.802940385 17358.15973 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / DMM2_OOH3_7 = C4H8O4_15 + OH 2.1428E+20 -2.479870751 17501.3257 ! analogy to CH2OCH2OCH2OOH = C3H6O3_15 + OH rev / 0.0 0.00 0.00 / ! ! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission ! .qooh = carbonyl + carbonyl + oh ! ! DMM2_OOH1_3 = COCOC*O + CH2O + OH 2.38201E+12 0.608459771 33839.51923 ! analogy to CH3OCHOCH2OOH = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / DMM2_OOH3_1 = COCOC*O + CH2O + OH 451.0939319 2.869570989 16883.28514 ! analogy to CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / DMM2_OOH3_5 = CH3OCHO + CH3OCHO + OH 451.0939319 2.869570989 16883.28514 ! analogy to CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / ! ! class 26 qooh + o2 = o2qooh ! addition of second o2 ! ! DMM2_OOH1_3 + O2 = DMM2_OOH1_OO3 2.80E+15 -1.0 0.0 DMM2_OOH1_5 + O2 = DMM2_OOH1_OO5 2.80E+15 -1.0 0.0 DMM2_OOH3_1 + O2 = DMM2_OOH3_OO1 1.30E+15 -1.0 0.0 DMM2_OOH3_5 + O2 = DMM2_OOH3_OO5 2.80E+15 -1.0 0.0 DMM2_OOH3_7 + O2 = DMM2_OOH3_OO7 1.30E+15 -1.0 0.0 ! ! ! class 27 decomposition of peroxyalkylhydroperoxide to form ketohydroperoxides (ket) plus oh ! .ooqooh = ketohydroperoxide + oh ! (1st number is ketene group; 2nd number is ooh group) ! ! DMM2_OOH1_OO3 = DMM2_KET13 + OH 2.175905376 2.922680684 13929.97352 ! estimated the same as CH3OCHO2OCH3 = CH3OCHOOHOCH2, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM2_OOH1_OO5 = DMM2_KET15 + OH 255.0593584 2.157137814 9347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM2_OOH3_OO1 = DMM2_KET31 + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM2_OOH3_OO5 = DMM2_KET35 + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM2_OOH3_OO7 = DMM2_KET37 + OH 255.0593584 2.157137814 12347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH ! ! class 28 ketohydroperoxide decomposition ! DMM2_KET13 = OCHO + COCOC*O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET13 = CHOOCHO + CH3OCH2O + OH 5.000e+15 0.00 4.0000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET15 = OCH2OCHO + CH3OCHO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET15 = CHOOCOCHO + CH3O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET31 = CH3OCH2OCOO + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET35 = CH3OCOO + CH3OCHO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET35 = CH3OCOOCHO + CH3O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM2_KET37 = CH3OCOOCH2O + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / ! ! ! ! class 29 cyclic ether (qo) reacts with oh and ho2 ! qo + oh = h2o + products ! qo + ho2 = h2o2 + products ! C4H8O4_13 + OH = HCO + COCOC*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_13 + OH = CH2O + COCOCj*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_35 + OH = CH3OCO + CH3OCHO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + OH = CH3OCOOCH2 + CH2O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + OH = CH3OCHO + CH2OCHO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + OH = COCjOC*O + CH2O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! C4H8O4_13 + HO2 = HCO + COCOC*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_13 + HO2 = CH2O + COCOCj*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_35 + HO2 = CH3OCO + CH3OCHO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + HO2 = CH3OCOOCH2 + CH2O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + HO2 = CH3OCHO + CH2OCHO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C4H8O4_15 + HO2 = COCjOC*O + CH2O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! ! class 30 miscellaneous reactions ! simplyfied consumption mechanisms for aldehydes ! CHOOCOCHO + O2 = CHOOCOCO + HO2 1.00E+13 0.00 49700 ! analogy to CH3OCHO + O2 = CH3OCO + OOH in in Rodriguez et al., JPCA 2015, 119, 7905 (Fischer, Curran 2000) CHOOCOCHO + OH = CHOOCOCO + H2O 1.61E+06 1.87 26300 ! analogy to CH3OCHO + OH = CH3OCO + H2O in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCOCHO + H = CHOOCOCO + H2 2.72E+07 1.94 7880 ! analogy to CH3OCHO + H = CH3OCO + H2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCOCHO + O = CHOOCOCO + OH 2.35E+05 2.50 2230 ! analogy to CH3OCHO + O = CH3OCO + OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CHOOCOCHO + HO2 = CHOOCOCO + H2O2 1.22E+12 0.00 17000 ! analogy to CH3OCHO + OOH = CH3OCO + H2O2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CHOOCOCHO + HCO = CHOOCOCO + CH2O 1.8E+11 0.00 12900 ! analogy to CH3OCHO + CHO = CH3OCO + HCHO in in Rodriguez et al., JPCA 2015, 119, 7905 (Tsang 86) CHOOCOCHO + CH3 = CHOOCOCO + CH4 65.64 3.32 10000 ! analogy to CH3OCHO + CH3 = CH3OCO + CH4 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CHOOCOCHO + CH3O = CHOOCOCO + CH3OH 5.48E11 0.00 5000 ! analogy to CH3OCHO + CH3O = CH3OCO + CH3OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) ! CHOOCOCO = CH2OCHO + CO2 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3 + CO2 in Burke et al., CNF 2015, 162, 315 plog/ 0.05 9.72e12 -1.31 9416.71/ plog/ 1.00 1.25e16 -1.83 11340.77/ plog/ 10.00 1.04e18 -2.10 12826.89/ plog/ 100.00 8.69e17 -1.81 13656.72/ CHOOCOCO = OCH2OCHO + CO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3O + CO in Burke et al., CNF 2015, 162, 315 plog/ 0.05 1.03e3 1.29 25400.95/ plog/ 1.00 4.09e5 0.81 21969.12/ plog/ 10.00 9.02e14 -1.72 21767.45/ plog/ 100.00 2.825e22 -3.44 23592.37/ ! CH3OCH2OCOO = CO2 + CH3OCH2O 1.606E+14 0.087 1.635E+04 ! analogy to COC*OOj = CH3O + CO2 in Sun et al., CNF 2016, 164, 224 ! CH3OCOOCHO + O2 = CH3OCOOCO + HO2 1.00E+13 0.00 49700 ! analogy to CH3OCHO + O2 = CH3OCO + OOH in in Rodriguez et al., JPCA 2015, 119, 7905 (Fischer, Curran 2000) CH3OCOOCHO + OH = CH3OCOOCO + H2O 1.61E+06 1.87 26300 ! analogy to CH3OCHO + OH = CH3OCO + H2O in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCHO + H = CH3OCOOCO + H2 2.72E+07 1.94 7880 ! analogy to CH3OCHO + H = CH3OCO + H2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCHO + O = CH3OCOOCO + OH 2.35E+05 2.50 2230 ! analogy to CH3OCHO + O = CH3OCO + OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCOOCHO + HO2 = CH3OCOOCO + H2O2 1.22E+12 0.00 17000 ! analogy to CH3OCHO + OOH = CH3OCO + H2O2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCOOCHO + HCO = CH3OCOOCO + CH2O 1.8E+11 0.00 12900 ! analogy to CH3OCHO + CHO = CH3OCO + HCHO in in Rodriguez et al., JPCA 2015, 119, 7905 (Tsang 86) CH3OCOOCHO + CH3 = CH3OCOOCO + CH4 65.64 3.32 10000 ! analogy to CH3OCHO + CH3 = CH3OCO + CH4 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCHO + CH3O = CH3OCOOCO + CH3OH 5.48E11 0.00 5000 ! analogy to CH3OCHO + CH3O = CH3OCO + CH3OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) ! CH3OCOOCO = CH3OCO + CO2 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3 + CO2 in Burke et al., CNF 2015, 162, 315 plog/ 0.05 9.72e12 -1.31 9416.71/ plog/ 1.00 1.25e16 -1.83 11340.77/ plog/ 10.00 1.04e18 -2.10 12826.89/ plog/ 100.00 8.69e17 -1.81 13656.72/ CH3OCOOCO = CH3OCOO + CO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3O + CO in Burke et al., CNF 2015, 162, 315 plog/ 0.05 1.03e3 1.29 25400.95/ plog/ 1.00 4.09e5 0.81 21969.12/ plog/ 10.00 9.02e14 -1.72 21767.45/ plog/ 100.00 2.825e22 -3.44 23592.37/ ! CH3OCOOCH2 = CH3OCO + CH2O 5.597E+12 0.625 1.514E+04 ! from Sun et al., CNF 2016, 164, 224 (i.e. COC*OOCj = CH3OCO + CH2O) ! CH3OCOOCH2O = CH3OCOO + CH2O 2.383E+22 -2.45 2.540E+04 ! analogy to MBMO=CH2O+BAOJ in Dooley et al., CNF 2008, 153, 2 ! ! !-------------------------------------------------------------------------------! ! DMM3 !-------------------------------------------------------------------------------! !unimolecular decomposition DMM3(+M) = COCOCOCOj+CH3(+M) 2.33E+19 -0.66 84139.5 ! analogy to the reaction CH3OCH3=CH3+CH3O from Reference 1 Low /1.72E+59 -11.40 93295.6/ Troe /1.0 1.0E-30 880./ H2/3.0/ H2O/9.0/ CH4/3.0/ CO/2.25/ CO2/3.0/ C2H6/4.5/ AR/1.0/ ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2O+CH3CH2 from reference 2 DMM3 = DMM2A+CH3O 1.24E+25 -2.29 85330. DMM3 = COCOCOj+CH3OCH2 1.24E+25 -2.29 85330. DMM3 = CH3OCH2OCH2+CH3OCH2O 1.24E+25 -2.29 85330. DMM3(+M) = DMM2+CH2O(+M) 1.0E+14 0.00 65210. ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4 from reference 2 Low /5.72E+96 -23.0 80813 / Troe /1.17E-3 379 1.58E+7 4730/ !hydrogen abstractions and b-scissions DMM3+H = DMM3A+H2 3.940E+00 4.13 1.780E+03 ! analogy to the reaction CH3OCH3+H=CH3OCH2+H2 from Reference 1 DMM3+H = DMM3B+H2 7.400E+12 0.00 3.170E+03 ! analogy to the reaction CH3CH2OCH2CH3+H=CH3CH2OCHCH3+H2 from Reference 2 DMM3+H = DMM3C+H2 3.700E+12 0.00 3.170E+03 ! analogy to the reaction CH3CH2OCH2CH3+H=CH3CH2OCHCH3+H2 from Reference 2, with the A factor divided by 2 DMM3+OH = DMM3A+H2O 60.63727063 3.498027299 -2206.416322 !DMM3+OH = DMM3A+H2O 1396993.176 2.285442278 -639.0127284 DMM3+OH = DMM3B+H2O 37849.65162 2.721735826 -1243.862993 DMM3+OH = DMM3C+H2O 18924.82581 2.721735826 -1243.862993 !! ! DMM3+O = DMM3A+OH 2.689E+07 2.00 2.632E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCH2CH2+OH from Reference 4 DMM3+O = DMM3B+OH 1.600E+13 0.00 3.038E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCHCH3+OH from Reference 5 DMM3+O = DMM3C+OH 8.000E+12 0.00 3.038E+03 ! analogy to the reaction CH3CH2OCH2CH3+O=CH3CH2OCHCH3+OH from Reference 5, with the A factor divided by 2 ! DMM3+CH3 = DMM3A+CH4 1.019E+01 3.78 9.688E+03 ! analogy to the reaction CH3OCH3+CH3=CH3OCH2+CH4 from Reference 6 DMM3+CH3 = DMM3B+CH4 1.000000E+013 0.000000E+000 9.749000E+003 ! analogy to the reaction CH3CH2OCH2CH3+CH3=CH3CH2OCHCH3+CH4 from Dias_UCL mech DMM3+CH3 = DMM3C+CH4 5.000000E+012 0.000000E+000 9.749000E+003 ! analogy to the reaction CH3CH2OCH2CH3+CH3=CH3CH2OCHCH3+CH4 from Dias_UCL mech ! DMM3+HO2 = DMM3A+H2O2 2.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 DMM3+HO2 = DMM3B+H2O2 4.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 DMM3+HO2 = DMM3C+H2O2 2.000E+13 0.00 1.650E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu_2013/Rodriguez_2015 ! ! DMM3+O2 = DMM3A+HO2 2.000E+13 0.00 4.560E+04 ! analogy to the reaction CH3OCH2OCH3+O2=CH3OCH2OCH2+HO2 from Reference 9 DMM3+O2 = DMM3B+HO2 6.660E+12 0.00 4.354E+04 ! analogy to the reaction CH3OCH2OCH3+O2=CH3OCHOCH3+HO2 from Reference 9, with the A factor multiplied by 2 DMM3+O2 = DMM3C+HO2 3.330E+12 0.00 4.354E+04 ! analogy to the reaction CH3OCH2OCH3+O2=CH3OCHOCH3+HO2 from Reference 9 ! DMM3+CH3O = DMM3A+CH3OH 6.020E+11 0.00 4.074E+03 ! analogy to the reaction CH3OCH3+CH3O=CH3OCH2+CH3OH from Reference 8 DMM3+CH3O = DMM3B+CH3OH 1.000E+12 0.00 4.552E+03 ! analogy to the reaction CH3OCH2CH3+CH3O=CH3OCHOCH3+CH3OH from Reference 9, with the A factor multiplied by 2 DMM3+CH3O = DMM3C+CH3OH 5.000E+11 0.00 4.552E+03 ! analogy to the reaction CH3OCH2CH3+CH3O=CH3OCHOCH3+CH3OH ! ! DMM3+CH3O2 = DMM3A+CH3O2H 1.268e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech DMM3+CH3O2 = DMM3B+CH3O2H 2.536e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech x2 DMM3+CH3O2 = DMM3C+CH3O2H 1.268e-003 4.640 10556.0 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke_2014 mech ! DMM3+O2CHO = DMM3A+HO2CHO 4.425e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech DMM3+O2CHO = DMM3B+HO2CHO 8.850e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech x2 DMM3+O2CHO = DMM3C+HO2CHO 4.425e+004 2.600 13910.0 ! analogy to the reaction CH3OCH3+O2CHO=CH3OCH2+HO2CHO from Burke_2014 mech ! DMM3+OCHO = DMM3A+HOCHO 1.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech DMM3+OCHO = DMM3B+HOCHO 2.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech x2 DMM3+OCHO = DMM3C+HOCHO 1.000e+013 0.000 17690.0 ! analogy to the reaction CH3OCH3+OCHO=CH3OCH2+HOCHO from Burke_2014 mech ! DMM3A = DMM2A+CH2O 3.23997E+14 -0.217483929 25199.87531 DMM3B = COCOCOC*O+CH3 82257065.17 1.497833372 13452.5614 DMM3B = CH3OCH2OCH2+CH3OCHO 2.48337E+11 0.543999934 12805.60042 DMM3C = COCOC*O+CH3OCH2 4.96675E+11 0.543999934 12805.60042 ! COCOCOCOj = CH2O+COCOCOj 1.570E+21 -2.44 1.684E+04 ! analogy to the reaction CH3CH2CH2CH2O=CH3CH2CH2+CH2O from Reference 11 COCOCOCOj = H+COCOCOC*O 8.890E+10 0.75 2.106E+04 ! analogy to the reaction CH3CH2CH2O=CH3CH2CHO+H from Reference 11 !secondary mech for COCOCOC*O COCOCOC*O+H = CjOCOCOC*O+H2 1.880E+05 2.80 6.280E+03 ! analogy to the reaction CH3CH2OCHO+H=CH2CH2OCHO+H2 from Reference 12 COCOCOC*O+H = COCjOCOC*O+H2 3.250E+05 2.40 4.471E+03 ! analogy to the reaction CH3CH2OCHO+H=CH3CHOCHO+H2 from Reference 12 COCOCOC*O+H = COCOCjOC*O+H2 3.250E+05 2.40 4.471E+03 ! analogy to the reaction CH3CH2OCHO+H=CH3CHOCHO+H2 from Reference 12 COCOCOC*O+H = COCOCOCj*O+H2 6.500E+05 2.40 4.471E+03 ! analogy to the reaction CH3CH2OCHO+H=CH2CHOCHO+H2 from Reference 12 COCOCOC*O+OH = CjOCOCOC*O+H2O 1.050E+05 1.00 1.586E+03 ! analogy to the reaction CH3CH2OCHO+OH=CH2CH2OCHO+H2O from Reference 12 COCOCOC*O+OH = COCjOCOC*O+H2O 1.160E+07 1.60 -3.500E+01 ! analogy to the reaction CH3CH2OCHO+OH=CH3CHOCHO+H2O from Reference 12 COCOCOC*O+OH = COCOCjOC*O+H2O 1.160E+07 1.60 -3.500E+01 ! analogy to the reaction CH3CH2OCHO+OH=CH3CHOCO+OH2O from Reference 12 COCOCOC*O+OH = COCOCOCj*O+H2O 2.330E+07 1.60 -3.500E+01 ! analogy to the reaction CH3CH2OCHO+OH=CH2CH2OCO+H2O from Reference 12 COCOCOC*O+O = CjOCOCOC*O+OH 1.030E+14 0.00 7.850E+03 ! analogy to the reaction CH3CH2OCHO+O=CH2CH2OCHO+OH from Reference 12 COCOCOC*O+O = COCjOCOC*O+OH 2.810E+13 0.00 5.200E+03 ! analogy to the reaction CH3CH2OCHO+O=CH3CHOCHO+OH from Reference 12 COCOCOC*O+O = COCOCjOC*O+OH 2.810E+13 0.00 5.200E+03 ! analogy to the reaction CH3CH2OCHO+O=CH3CHOCHO+OH from Reference 12 COCOCOC*O+O = COCOCOCj*O+OH 5.510E+05 2.50 2.830E+03 ! analogy to the reaction CH3CH2OCHO+O=CH3CH2OCO+OH from Reference 12 COCOCOC*O+CH3 = CjOCOCOC*O+CH4 1.290E+12 0.00 1.160E+04 ! analogy to the reaction CH3CH2OCHO+CH3=CH2CH2OCHO+CH4 from Reference 12 COCOCOC*O+CH3 = COCjOCOC*O+CH4 3.980E+11 0.00 9.500E+03 ! analogy to the reaction CH3CH2OCHO+CH3=CH3CHOCHO+CH4 from Reference 12 COCOCOC*O+CH3 = COCOCjOC*O+CH4 3.980E+11 0.00 9.500E+03 ! analogy to the reaction CH3CH2OCHO+CH3=CH3CHOCHO+CH4 from Reference 12 COCOCOC*O+CH3 = COCOCOCj*O+CH4 1.510E+00 3.50 5.481E+03 ! analogy to the reaction CH3CH2OCHO+CH3=CH3CH2OCO+CH4 from Reference 12 COCOCOC*O+HO2 = CjOCOCOC*O+H2O2 1.680E+13 0.00 2.043E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH2CH2OCHO+H2O2 from Reference 12 COCOCOC*O+HO2 = COCjOCOC*O+H2O2 5.600E+12 0.00 1.770E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH3CHOCHO+H2O2 from Reference 12 COCOCOC*O+HO2 = COCOCjOC*O+H2O2 5.600E+12 0.00 1.770E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH3CHOCHO+H2O2 from Reference 12 COCOCOC*O+HO2 = COCOCOCj*O+H2O2 9.640E+03 2.60 1.391E+04 ! analogy to the reaction CH3CH2OCHO+HO2=CH3CH2OCO+H2O2 from Reference 12 COCOCOC*O+O2 = CjOCOCOC*O+HO2 2.000E+13 0.00 4.750E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH2CH2OCHO+HO2 from Reference 12 COCOCOC*O+O2 = COCjOCOC*O+HO2 4.000E+13 0.00 4.750E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH3CHOCHO+HO2 from Reference 12 COCOCOC*O+O2 = COCOCjOC*O+HO2 4.000E+13 0.00 4.750E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH3CHOCHO+HO2 from Reference 12 COCOCOC*O+O2 = COCOCOCj*O+HO2 2.000E+13 0.00 4.970E+04 ! analogy to the reaction CH3CH2OCHO+O2=CH3CH2OCO+HO2 from Reference 12 COCOCOC*O+CH3O = CjOCOCOC*O+CH3OH 3.000E+11 0.00 7.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH2CH2OCHO+CH3OH from Reference 12 COCOCOC*O+CH3O = COCjOCOC*O+CH3OH 3.000E+11 0.00 7.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH3CHOCHO+CH3OH from Reference 12 COCOCOC*O+CH3O = COCOCjOC*O+CH3OH 3.000E+11 0.00 7.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH3CHOCHO+CH3OH from Reference 12 COCOCOC*O+CH3O = COCOCOCj*O+CH3OH 5.480E+11 0.00 5.000E+03 ! analogy to the reaction CH3CH2OCHO+CH3O=CH3CHOCHO+CH3OH from Reference 12 CjOCOCOC*O = CjOCOC*O+CH2O 1.340E+13 -0.40 2.461E+04 ! analogy to the reaction CH2CH2OCHO=C2H4+OCHO from Reference 12 COCjOCOC*O = CH3OCHO+CH2OCHO 4.170E+15 -0.90 1.404E+04 ! analogy to the reaction CH3CHOCHO=CH3CHO+CHO from Reference 12 COCOCjOC*O = COCOC*O+HCO 4.170E+15 -0.90 1.404E+04 ! analogy to the reaction CH3CHOCHO=CH3CHO+CHO from Reference 12 COCOCOCj*O = CH3OCH2OCH2+CO2 6.63E+07 -0.07 7884.7 ! analogy to the reaction CH3OCO=CH3+CO2 from Reference 13 plog / 0.0066 6.63E+07 -0.07 7884.7/ plog / 0.0395 2.21E+08 0.00 7835.7/ plog / 0.0921 5.12E+08 0.00 7928.7/ plog / 0.2632 9.56E+08 0.05 7937.9/ plog / 1.0000 1.89E+09 0.13 7974.3/ plog / 10.000 1.06E+10 0.18 8377.5/ COCOCOCj*O = COCOCOj+CO 9.69E-02 2.40 23745.7 ! analogy to the reaction CH3OCO=CH3+CO2 from Reference 13 plog / 0.0066 9.69E-02 2.40 23745.7/ plog / 0.0395 1.61E-03 3.08 20768.1/ plog / 0.0921 3.41E-01 2.53 22081.7/ plog / 0.2632 2.75E-02 2.93 19724.9/ plog / 1.0000 6.11E-02 2.95 17750.1/ plog / 10.000 1.34E+00 2.76 13286.8/ ! ! ! ! low temperature mech. ! ! class 11 addition of o2 to alkyl ! r. + o2 = roo. ! ! DMM3A + O2 = DMM3AO2 1.3e+15 -1.0 0.0 DMM3B + O2 = DMM3BO2 2.8e+15 -1.0 0.0 DMM3C + O2 = DMM3CO2 2.8e+15 -1.0 0.0 ! ! class 15 ro2 isomerization ! h atom transfers from a carbon to the o radical site ! includes transition state rings of 5, 6, 7, 8 atoms ! roo. = .qooh ! ! DMM3AO2 = DMM3_OOH1_3 1044.202883 2.326042465 11363.04014 ! analogy to reaction CH3OCH2OCH2O2 = CH3OCHOCH2OOH DMM3AO2 = DMM3_OOH1_5 255.0593584 2.157137814 9347.80308 ! analogy to reaction CH3OCH2OCH2O2 = CH2OCH2OCH2OOH x10 DMM3BO2 = DMM3_OOH3_1 2.175905376 2.922680684 13929.97352 ! analogy to reaction CH3OCHO2OCH3 = CH3OCHOOHOCH2 DMM3BO2 = DMM3_OOH3_5 1044.202883 2.326042465 11363.04014 ! analogy to reaction CH3OCH2OCH2O2 = CH3OCHOCH2OOH DMM3BO2 = DMM3_OOH3_7 255.0593584 2.157137814 9347.80308 ! analogy to reaction CH3OCH2OCH2O2 = CH2OCH2OCH2OOH DMM3CO2 = DMM3_OOH5_1 510.1187168 2.157137814 12347.80308 ! analogy to reaction CH3OCH2OCH2O2 = CH2OCH2OCH2OOH x2 for double sites DMM3CO2 = DMM3_OOH5_3 2088.405766 2.326042465 11363.04014 ! analogy to reaction CH3OCH2OCH2O2 = CH3OCHOCH2OOH x2 for double sites ! ! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals ! roo. + roo. = ro. + ro. + o2 ! DMM3AO2 + DMM3AO2 = COCOCOCOCOj + COCOCOCOCOj + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM3AO2 + DMM3BO2 = COCOCOCOCOj + DMM3BO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM3AO2 + DMM3CO2 = COCOCOCOCOj + DMM3CO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM3BO2 + DMM3BO2 = DMM3BO + DMM3BO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM3BO2 + DMM3CO2 = DMM3BO + DMM3CO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / DMM3CO2 + DMM3CO2 = DMM3CO + DMM3CO + O2 1.307E+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in Burke et al., CNF 2015, 162, 315 rev / 0.0 0.00 0.00 / ! ! class 21 ! rooh = ro + oh ! DMM3AOOH = COCOCOCOCOj + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) DMM3BOOH = DMM3BO + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) DMM3COOH = DMM3CO + OH 4.00E+15 0.00 42900 ! analogy to CH3OCH3OOH = CH3OCH2O + OH in Rodriguez et al., JPCA 2015, 119, 7905 (Baulch, 1994) ! ! ! class 22 decomposition of alkylperoxy radical (ro.) ! COCOCOCOCOj = CH2O + COCOCOCOj 9.72E+15 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) DMM3BO = CH3OCHO + COCOCOj 9.72E+15 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) DMM3BO = CH3O + COCOCOC*O 9.72E+15 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) DMM3CO = COCOC*O + CH3OCH2O 1.944E+16 -1.10 20640 ! analogy to CH3OCH2O = CH3O + CH2O in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao, 2008) x2 for double sites ! ! ! class 23 decomposition of .qooh to form cyclic ether (qo) and oh ! .qooh = qo + oh ! ! DMM3_OOH1_3 = C5H10O5_13 + OH 7.92251E+18 -1.802940385 17358.15973 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / DMM3_OOH1_5 = C5H10O5_15 + OH 2.1428E+20 -2.479870751 15501.3257 ! analogy to CH2OCH2OCH2OOH = C3H6O3_15 + OH rev / 0.0 0.00 0.00 / DMM3_OOH3_1 = C5H10O5_13 + OH 1.13847E+13 -0.382866515 19343.15482 ! analogy to CH3OCHOOHOCH2 = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / DMM3_OOH3_5 = C5H10O5_35 + OH 7.92251E+18 -1.802940385 17358.15973 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / !DMM3_OOH3_5 = C5H10O5_35 + OH 1.13847E+13 -0.382866515 19343.15482 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH !rev / 0.0 0.00 0.00 / DMM3_OOH3_7 = C5H10O5_37 + OH 2.1428E+20 -2.479870751 15501.3257 ! analogy to CH2OCH2OCH2OOH = C3H6O3_15 + OH rev / 0.0 0.00 0.00 / DMM3_OOH5_1 = C5H10O5_15 + OH 2.1428E+20 -2.479870751 17501.3257 ! analogy to CH2OCH2OCH2OOH = C3H6O3_15 + OH rev / 0.0 0.00 0.00 / DMM3_OOH5_3 = C5H10O5_35 + OH 7.92251E+18 -1.802940385 17358.15973 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH rev / 0.0 0.00 0.00 / !DMM3_OOH5_3 = C5H10O5_35 + OH 1.13847E+13 -0.382866515 19343.15482 ! analogy to CH3OCHOCH2OOH = C3H6O3_13 + OH !rev / 0.0 0.00 0.00 / ! ! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission ! .qooh = carbonyl + carbonyl + oh ! ! DMM3_OOH1_3 = COCOCOC*O + CH2O + OH 2.38201E+12 0.608459771 33839.51923 ! analogy to CH3OCHOCH2OOH = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / DMM3_OOH3_1 = COCOCOC*O + CH2O + OH 451.0939319 2.869570989 16883.28514 ! analogy to CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / DMM3_OOH3_5 = COCOC*O + CH3OCHO + OH 451.0939319 2.869570989 16883.28514 ! analogy to CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / DMM3_OOH5_3 = COCOC*O + CH3OCHO + OH 451.0939319 2.869570989 16883.28514 ! analogy to CH3OCHOOHOCH2 = CH3OCHO + CH2O + OH rev / 0.0 0.00 0.00 / ! ! class 26 qooh + o2 = o2qooh ! addition of second o2 ! ! DMM3_OOH1_3 + O2 = DMM3_OOH1_OO3 2.80E+15 -1.0 0.0 DMM3_OOH1_5 + O2 = DMM3_OOH1_OO5 2.80E+15 -1.0 0.0 DMM3_OOH3_1 + O2 = DMM3_OOH3_OO1 1.30E+15 -1.0 0.0 DMM3_OOH3_5 + O2 = DMM3_OOH3_OO5 2.80E+15 -1.0 0.0 DMM3_OOH3_7 + O2 = DMM3_OOH3_OO7 2.80E+15 -1.0 0.0 DMM3_OOH5_1 + O2 = DMM3_OOH5_OO1 1.30E+15 -1.0 0.0 DMM3_OOH5_3 + O2 = DMM3_OOH5_OO3 2.80E+15 -1.0 0.0 ! ! ! ! class 27 decomposition of peroxyalkylhydroperoxide to form ketohydroperoxides (ket) plus oh ! .ooqooh = ketohydroperoxide + oh ! (1st number is ketene group; 2nd number is ooh group) ! ! ! DMM3_OOH1_OO3 = DMM3_KET13 + OH 2.175905376 2.922680684 13929.97352 ! estimated the same as CH3OCHO2OCH3 = CH3OCHOOHOCH2, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH1_OO5 = DMM3_KET15 + OH 255.0593584 2.157137814 9347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH3_OO1 = DMM3_KET31 + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH3_OO5 = DMM3_KET35 + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH3_OO7 = DMM3_KET37 + OH 255.0593584 2.157137814 9347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH5_OO1 = DMM3_KET51 + OH 255.0593584 2.157137814 12347.80308 ! estimated the same as CH3OCH2OCH2O2 = CH2OCH2OCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH DMM3_OOH5_OO3 = DMM3_KET53 + OH 1044.202883 2.326042465 11363.04014 ! estimated the same as CH3OCH2OCH2O2 = CH3OCHOCH2OOH, different from the rule in alkane mech, where C-H bond is weakened. Both Rodriguez and curran's mech shows OOQOOH=QO+OH is even slower than corresponding RO2=QOOH ! ! ! class 28 ketohydroperoxide decomposition ! ! DMM3_KET13 = COCOCOC*O + OCHO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET13 = CHOOCHO + COCOCOj + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET15 = OCH2OCHO + COCOC*O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET15 = CHOOCOCHO + CH3OCH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET31 = CH3OCH2OCH2OCOO + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET35 = CH3OCOO + COCOC*O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET35 = CH3OCOOCHO + CH3OCH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET37 = CH3OCOOCH2OCHO + CH3O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET37 = CH3OCOOCH2O + CH3OCHO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET51 = CH3OCH2OCOOCH2O + CH2O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET53 = CH3OCH2OCOOCHO + CH3O + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / DMM3_KET53 = CH3OCHO + CH3OCH2OCOO + OH 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in Yasunaga et al. CNF 2011, 158, 1032 rev / 0.0 0.00 0.00 / ! ! ! ! class 29 cyclic ether (qo) reacts with oh and ho2 ! qo + oh = h2o + products ! qo + ho2 = h2o2 + products ! C5H10O5_13 + OH = HCO + COCOCOC*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_13 + OH = CH2O + COCOCOCj*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + OH = COCOCjOC*O + CH2O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + OH = CH2OCHO + COCOC*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + OH = CH3OCH2OCOOCH2 + CH2O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_35 + OH = CH3OCO + COCOC*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_35 + OH = CH3OCHO + COCOCj*O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_37 + OH = CH3OCOOCH2 + CH3OCHO + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_37 + OH = CH3OCOOCHOCH3 + CH2O + H2O 3.39E+06 2.07 -521 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! C5H10O5_13 + HO2 = HCO + COCOCOC*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_13 + HO2 = CH2O + COCOCOCj*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + HO2 = COCOCjOC*O + CH2O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + HO2 = CH2OCHO + COCOC*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_15 + HO2 = CH3OCH2OCOOCH2 + CH2O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_35 + HO2 = CH3OCO + COCOC*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_35 + HO2 = CH3OCHO + COCOCj*O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_37 + HO2 = CH3OCOOCH2 + CH3OCHO + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / C5H10O5_37 + HO2 = CH3OCOOCHOCH3 + CH2O + H2O2 1.33E+13 0.00 16500 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 rev / 0.0 0.00 0.00 / ! ! class 30 miscellaneous reactions ! simplyfied consumption mechanisms for aldehydes ! CH3OCH2OCH2OCOO = CO2 + COCOCOj 1.606E+14 0.087 1.635E+04 ! analogy to COC*OOj = CH3O + CO2 in Sun et al., CNF 2016, 164, 224 ! CH3OCOOCH2OCHO + O2 = CH3OCOOCH2OCO + HO2 1.00E+13 0.00 49700 ! analogy to CH3OCHO + O2 = CH3OCO + OOH in in Rodriguez et al., JPCA 2015, 119, 7905 (Fischer, Curran 2000) CH3OCOOCH2OCHO + OH = CH3OCOOCH2OCO + H2O 1.61E+06 1.87 26300 ! analogy to CH3OCHO + OH = CH3OCO + H2O in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCH2OCHO + H = CH3OCOOCH2OCO + H2 2.72E+07 1.94 7880 ! analogy to CH3OCHO + H = CH3OCO + H2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCH2OCHO + O = CH3OCOOCH2OCO + OH 2.35E+05 2.50 2230 ! analogy to CH3OCHO + O = CH3OCO + OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCOOCH2OCHO + HO2 = CH3OCOOCH2OCO + H2O2 1.22E+12 0.00 17000 ! analogy to CH3OCHO + OOH = CH3OCO + H2O2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCOOCH2OCHO + HCO = CH3OCOOCH2OCO + CH2O 1.8E+11 0.00 12900 ! analogy to CH3OCHO + CHO = CH3OCO + HCHO in in Rodriguez et al., JPCA 2015, 119, 7905 (Tsang 86) CH3OCOOCH2OCHO + CH3 = CH3OCOOCH2OCO + CH4 65.64 3.32 10000 ! analogy to CH3OCHO + CH3 = CH3OCO + CH4 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCOOCH2OCHO + CH3O = CH3OCOOCH2OCO + CH3OH 5.48E11 0.00 5000 ! analogy to CH3OCHO + CH3O = CH3OCO + CH3OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) ! CH3OCOOCH2OCO = CH3OCOOCH2 + CO2 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3 + CO2 in Burke et al., CNF 2015, 162, 315 plog/ 0.05 9.72e12 -1.31 9416.71/ plog/ 1.00 1.25e16 -1.83 11340.77/ plog/ 10.00 1.04e18 -2.10 12826.89/ plog/ 100.00 8.69e17 -1.81 13656.72/ CH3OCOOCH2OCO = CH3OCOOCH2O + CO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3O + CO in Burke et al., CNF 2015, 162, 315 plog/ 0.05 1.03e3 1.29 25400.95/ plog/ 1.00 4.09e5 0.81 21969.12/ plog/ 10.00 9.02e14 -1.72 21767.45/ plog/ 100.00 2.825e22 -3.44 23592.37/ ! CH3OCH2OCOOCH2O = CH2O + CH3OCH2OCOO 2.383E+22 -2.45 2.540E+04 ! analogy to MBMO=CH2O+BAOJ in Dooley et al., CNF 2008, 153, 2 ! CH3OCH2OCOOCHO + O2 = CH3OCH2OCOOCO + HO2 1.00E+13 0.00 49700 ! analogy to CH3OCHO + O2 = CH3OCO + OOH in in Rodriguez et al., JPCA 2015, 119, 7905 (Fischer, Curran 2000) CH3OCH2OCOOCHO + OH = CH3OCH2OCOOCO + H2O 1.61E+06 1.87 26300 ! analogy to CH3OCHO + OH = CH3OCO + H2O in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCH2OCOOCHO + H = CH3OCH2OCOOCO + H2 2.72E+07 1.94 7880 ! analogy to CH3OCHO + H = CH3OCO + H2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCH2OCOOCHO + O = CH3OCH2OCOOCO + OH 2.35E+05 2.50 2230 ! analogy to CH3OCHO + O = CH3OCO + OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCH2OCOOCHO + HO2 = CH3OCH2OCOOCO + H2O2 1.22E+12 0.00 17000 ! analogy to CH3OCHO + OOH = CH3OCO + H2O2 in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) CH3OCH2OCOOCHO + HCO = CH3OCH2OCOOCO + CH2O 1.8E+11 0.00 12900 ! analogy to CH3OCHO + CHO = CH3OCO + HCHO in in Rodriguez et al., JPCA 2015, 119, 7905 (Tsang 86) CH3OCH2OCOOCHO + CH3 = CH3OCH2OCOOCO + CH4 65.64 3.32 10000 ! analogy to CH3OCHO + CH3 = CH3OCO + CH4 in in Rodriguez et al., JPCA 2015, 119, 7905 (Good 2002) CH3OCH2OCOOCHO + CH3O = CH3OCH2OCOOCO + CH3OH 5.48E11 0.00 5000 ! analogy to CH3OCHO + CH3O = CH3OCO + CH3OH in in Rodriguez et al., JPCA 2015, 119, 7905 (Zhao 2008) ! CH3OCH2OCOOCO = CO2 + COCOCj*O 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3 + CO2 in Burke et al., CNF 2015, 162, 315 plog/ 0.05 9.72e12 -1.31 9416.71/ plog/ 1.00 1.25e16 -1.83 11340.77/ plog/ 10.00 1.04e18 -2.10 12826.89/ plog/ 100.00 8.69e17 -1.81 13656.72/ CH3OCH2OCOOCO = CO + CH3OCH2OCOO 8.69133e17 -1.81 13656.72 ! analogy to CH3OCO = CH3O + CO in Burke et al., CNF 2015, 162, 315 plog/ 0.05 1.03e3 1.29 25400.95/ plog/ 1.00 4.09e5 0.81 21969.12/ plog/ 10.00 9.02e14 -1.72 21767.45/ plog/ 100.00 2.825e22 -3.44 23592.37/ CH3OCH2OCOOCH2 = CH2O + COCOCj*O 5.597E+12 0.625 1.514E+04 ! analogy to COC*OOCj = CH3OCO + CH2O in Sun et al., CNF 2016, 164, 224 CH3OCOOCHOCH3 = CH3OCO + CH3OCHO 5.597E+12 0.625 1.514E+04 ! analogy to COC*OOCj = CH3OCO + CH2O in Sun et al., CNF 2016, 164, 224 ! END !-------------------------------------------------------------------------------! !References: !1 R. Sivaramakrishnan, J. Michael, A. Wagner, R. Dawes, A. Jasper, L. Harding, Y. Georgievskii, S. 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