!This mechanism is supplementary material to the work of !Detailed Chemical Kinetic Study of Acetaldehyde Oxidation and Its Interaction with NOx, https://doi.org/10.1021/acs.energyfuels.1c01948 !Krishna Prasad Shrestha,*, Binod Raj Giri,*, Mohammad Adil, Lars Seidel, Thomas Zeuch, Aamir Farooq, Fabian Mauss !Corresponding author: Krishna Prasad Shrestha, shrestha@b-tu.de [ ORCID: 0000-0001-5672-7354 ] ! Binod Raj Giri, binod.giri@kaust.edu.sa !--------------------------------------------------------------------------------------------------------------------------- ! [ H/N/O ] subset ! ! “Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides” ! Energy Fuels 2018, 32, 10202−10217; https://doi.org/10.1021/acs.energyfuels.8b01056 ! Krishna P. Shrestha, Lars Seidel, Thomas Zeuch, and Fabian Mauss ! ! [ H/C/N/O ] Hydrocarbon/oxygenated and Nitrogen Chemistry - Hydrocarbon-NOx interaction ! ! “Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation” ! Combustion Science and Technology, 191:9, 1628-1660, https://doi.org/10.1080/00102202.2019.1606804 ! Krishna P. Shrestha, Lars Seidel, Thomas Zeuch, and Fabian Mauss ! ! “Insights into nitromethane combustion from detailed kinetic modeling –Pyrolysis experiments in jet-stirred and flow reactors” ! Fuel 261 (2020) 116349; https://doi.org/10.1016/j.fuel.2019.116349 ! Krishna P. Shrestha, Nicolas Vin, Olivier Herbinet, Lars Seidel, Frédérique Battin-Leclerc, Thomas Zeuch, Fabian Mauss ! ! “A comprehensive kinetic model for dimethyl ether and dimethoxymethane oxidation and NOx interaction utilizing experimental ! laminar flame speed measurements at elevated pressure and temperature”, ! Combustion and Flame 218 (2020) 57–74; https://doi.org/10.1016/j.combustflame.2020.04.016 ! Krishna P.Shrestha, Sven Eckart, Ayman M.Elbaz, Binod R. Giri, Chris Fritsche, Lars Seidel, William L. Roberts, Hartmut Krause, Fabian Mauss !----------------------------------------------------------------------------------------------------------------------------- ! This mechanism is validated for following fuels and mixtures ! H2, H2/CO, NH3, NH3/H2, H2/N2O, H2/NO2, CO/NO, CO/NO2, CO/N2O, CH4, CH3OH, CH2O ! CH4/NO, CH4/NO2, CH4/N2O, HCN, CH3OH/NO, CH3OH/NO2, C2H5OH, C2H5OH/NO, C2H2, C2H4, C2H6, CH3CHO/NOx ! CH3NO2 : Nitromethane ! CH3OCH3-DME : DME ! CH3OCH2OCH3 : DMM (OME1) ! ELEMENTS C H O N AR HE END SPECIES AR HE N2 H O OH H2 O2 HO2 H2O2 H2O OH* CO CO2 HCO CH2O CH C CH2-3 CH2-1 C2H2 CH3 CH4 HOCHO CH2OH OCHO CH3O C2H4 CH2CO C2H6 CH3OH CH3O2 CH3O2H C2H3 C2H5 C2H5OH C2H5O CH3CHO CH3CO CH2O2H C2H C2 C2O HCCO H2CC ! C3H3 C4H2 C3H5 CH2CHO C2H3OO HCCOH C4H4 C2H2OH C2H3CHO CHCHO CHOCHO CHOCO CH3CO2 CH3CO2H CH2CO2H CH2COO2H CH3CO3 CH3CO3H O2CH2COO2H HO2COCHO OCOCHO HO2CH2CO O2CH2CHO HOCH2CH2O2 HCOH C3H6 C3H8 I-C3H7 N-C3H7 C3H4 C3H4P CH2CHOH CH3CHOH CH2CH2OH C2H5O2 C2H4O1-2 C2H5O2H C2H5CHO C2H5CO C2H4O2H C2H3O1-2 CH3OCH3-DME CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3OCH2O CH3OCHO CH2OCHO CH3OCO CH2OCH2O2H O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO HOCH2O CH* !DMM [OME-1] Species CH3OCH2OCH3 ! CH3OCH2OCH2 ! CH3OCHOCH3 ! CH3OCH2OCH2O2 ! = CH3OCH2OCH2O2 CH3OCH2OCH2O ! = CH3OCO2HOCH3 ! = CH3OCO2HOCH3 CH2OCH2OCH2O2H ! = CH2OCH2OCH2O2H CH3OCHOCH2O2H ! = CH3OCHOCH2O2H CH3OCO2HOCH2O2H ! = CH3OCO2HOCH2O2H CH3OCO2H2OCHO ! = CH3OCO2H2OCHO O2CH2OCH2OCH2O2H ! = O2CH2OCH2OCH2O2H CH3OCH2OCHO ! = CH2OCH2OCHO ! = CH3OCH2OCO ! = OCHOCHO ! = CH3OCHOCHO ! = HO2CH2OCH2OCHO ! = HO2CH2OCHOCH2O2H ! = HO2CH2OCHOCH2O2H C3H6O3cy13_O2H ! = C3H6O3cy13_O2H CH3OCH2OCH2O2H ! = CH3OCH2OCH2OOH CH3OCOHOCHO ! = OCH2OCH2OCHO ! = C3H6O3cy13 ! = trioxan ! = CH3OCO2H2OCH2 ! = CH3OCO2H2OCH2 CH3OCOOHHOCH3 ! = CH3OCOHOCH3 ! = CH3OCO2CH3 ! = CH3OCO2CH3 CH3OCO2CH2 ! = CH3OCO2CH2 CH3OCO2H ! = CH3OCO2H CH2OCO2H ! = CH2OCO2H CH3OCO2 ! = CH3OCO2 CH3OCO2HHOCH2O2 ! = CH3OCO2HHOCH2O2 CH3OCO2CH2O2H ! = CH3OCO2CH2O2H CH2OCO2HHOCH2O2H ! = CH2OCO2HHOCH2O2H trioxan_O2H ! = trioxan_O2H CH3OCO2CH2O ! = !Nitrogen Species N NO N2O NO2 NH NH2 NH3 HNO HONO H2NO NNH N2H2 N2H3 N2H4 H2NN HNOH NH2OH HNO2 NO3 HONO2 CN HCN HCNO NCN HNC HNCN H2CN C2N2 HOCN HNCO NCO HON CH3NO CH2NO2 CH3NO2 CH3ONO CH2NO CH3NH2 CH3NH CH2NH2 CH2NH HCNH END REACTIONS !--------------------------H2-O2 MECHANISM------------------------------------! !R1 ! O2+H=OH+O 1.800E+14 -0.097 1.503E+04 ! Baulch 2005 A/2.065E+14 error (+/-0.1-0.2) 800-3500 K !R2 ! O+H2=H+OH 3.000E+12 0.00 7.963E+03 ! Baulch 2005 A/3.817E+12 error (+/-0.2) DUPLICATE ! O+H2=H+OH 8.000E+14 0.00 1.918E+04 ! Baulch 2005 A/8.792E+14 error (+/-0.2) DUPLICATE ! !R3 ! OH+H2=H+H2O 2.167E+08 1.52 3.460E+03 ! Baulch 2005 A/2.167E+08 error (+/-0.1-0.3) 250-2500 K !R4 ! OH+OH=H2O+O 4.000E+04 2.42 -1.928E+03 ! Baulch 2005 A/3.3480E+4 error (+/-0.15) 250-2400 K !R5 ! H+H+M=H2+M 2.300E+18 -1.00 0.000E+00 ! Baulch 2005 M=N2 A/2.300E+18 error (+/-0.5) 200-2500K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R6 ! O+O+M=O2+M 2.900E+17 -1.00 0.000E+00 ! N. Peters 1992 M=N2 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R7! This reaction is not included in Baulch et al. 2005 work. ! O+H+M=OH+M 9.436E+18 -1.00 0.000E+00 ! Li 2015 M=N2 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R8 ! H+OH+M=H2O+M 4.000E+22 -2.00 0.000E+00 ! Baulch 2005 M=N2 A/2.212E+22 error (+/-0.5) 300-3000 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R9 ! H+O2(+M)=HO2(+M) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW / 3.500E+19 -1.300 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H2/2.5/ H2O/0.00/ H2O2/12.0/ AR/0.00/ O2/0.00/ ! H+O2(+AR)=HO2(+AR) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW / 6.810E+18 -1.200 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H+O2(+O2)=HO2(+O2) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW /5.690E+18 -1.100 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H+O2(+H2O)=HO2(+H2O) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW /3.700E+19 -1.000 0.000E+00/ ! TROE /0.80 1.0E-30 1.0E+30 1.0E+30/ ! !R10 ! H+HO2=H2+O2 4.660E+06 2.087 -1.450E+03 ! Hong 2010, J.V. Michael et al. 2000 !R11 ! H+HO2=OH+OH 7.080E+13 0.00 3.000E+02 ! Burke 2012 cited Mueller et. al.Inc. IJCK 31: 113-125, 1999 !R12 ! O+HO2=OH+O2 1.630E+13 0.00 -4.452E+02 ! Baulch 2005 error (+/-0.1;220K -+/-0.5; 1000K) !R12b ! O+OH+M=HO2+M 1.600E+16 0.00 0.000E+00 ! Sandiego 2014 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R12c ! H2+O2=OH+OH 1.700E+13 0.00 4.778E+04 ! Dayma 2006 cited Miller, J.A. and Kee, R.J. (1977) !R13 ! HO2+OH=H2O+O2 7.000E+12 0.00 -1.093E+03 ! Hong 2013 DUPLICATE ! HO2+OH=H2O+O2 4.500E+14 0.00 1.093E+04 ! Hong 2013 DUPLICATE ! !R14 ! HO2+HO2=H2O2+O2 4.220E+14 0.00 1.198E+04 ! Baulch 2005 cited Hippler 1990 error (+/-0.15; 550-800 K)-error (+/-0.4; 1250 K) 550-1250 K DUPLICATE ! HO2+HO2=H2O2+O2 1.320E+11 0.00 -1.630E+03 ! Hong 2011 DUPLICATE ! !R15 ! H2O2(+M)=OH+OH(+M) 2.000E+12 0.90 4.877E+04 ! Troe, Combustion and Flame 158 (2011) 594-601. LOW /3.660E+24 -2.3 4.877E+04 / ! TROE /0.43 1E-30 1E+30/ ! H2O/5.1/H2O2/5.2/H2/2.5/O2/0.79/N2/1.0/AR/0.68/HE/0.44/CO2/1.06/CO/0.53/ ! !R16 ! H2O2+H=H2O+OH 1.023E+13 0.00 3.586E+03 ! Baulch 2005 A/1.020E+13 error(+/-0.3) 300-1000 K !R17 ! H2O2+H=HO2+H2 1.210E+07 2.00 5.200E+03 ! Hong 2010 !R18 ! H2O2+O=OH+HO2 9.630E+06 2.00 3.993E+03 ! SanDiego 2014 cited TSA86 error(factor 3) 300-2500 K !R19 ! H2O2+OH=H2O+HO2 1.740E+12 0.00 3.180E+02 ! Hong 2010; J.Phys.Chem. A 114(2010)5718-5727. (280CO2+H+OH 3.00E+13 0.00 0.000E+00 ! Vagra 2016 cited TSA86 !R32 ! HCO+HCO=>H2+CO+CO 3.00E+12 0.00 0.000E+00 ! Baulch 2005 also used by Konnov 2008/Sun 2007/Vagra 2016 !R33 ! HCO+HCO=CH2O+CO 2.70E+13 0.00 0.000E+00 ! NIST (Squib: 2002FRI/HER5778-5788) !R36 ! HCO+HO2=H2O2+CO 3.00E+12 0.00 0.000E+00 ! Konnov 2008 cited TSA86 !------------------------------------------------------------------------------! !--------------------------C REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! CH+H=C+H2 8.000E+13 0.00 0.000E+00 ! Baulch 2005 A/1.204E+14 error (+/-0.6) 1500-2500K C+O2=O+CO 8.786E+13 0.0 6.360E+02 ! Baulch 2005 A/6.624E+13 error (+/-0.15-0.5 ) C+OH=CO+H 5.000E+13 0.00 0.000E+00 ! Aramco 2.0 !------------------------------------------------------------------------------! !----------------------CH REACTIONS--------------------------------------------! !------------------------------------------------------------------------------! CH+O=H+CO 2.000E+13 0.00 0.000E+00 ! Baulch 2005 A/3.974E+13 error(+/-0.5) CH+CO2=HCO+CO 3.191E+07 1.51 -7.150E+02 ! Baulch 2005 A/6.383E+07(50%) error(+/-0.15-0.3) 296-3500K CH+CO2=CO+CO+H 3.191E+07 1.51 -7.150E+02 ! Baulch 2005 A/6.383E+07(50%) error(+/-0.15-0.3) 296-3500K CH+H2O=OH+CH2-3 2.285E+16 -1.42 0.000E+00 ! Baulch 2005 A/4.570E+16(50%) error(+/-0.5-1.0) 290-1000K CH+H2O=H+CH2O 2.285E+16 -1.42 0.000E+00 ! Baulch 2005 A/4.570E+16(50%) error(+/-0.5-1.0) 290-1000K CH+O2=O+HCO 1.000E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(20%) error(+/-0.3-0.5) 290-800K CH+O2=CO+OH 1.000E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(20%) error(+/-0.3-0.5) 290-800K CH+O2=CO2+H 1.500E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(30%) error(+/-0.3-0.5) 290-800K CH+O2=CO+H+O 1.500E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(30%) error(+/-0.3-0.5) 290-800K CH+OH=H+HCO 3.000E+13 0.00 0.000E+00 ! MIL89 !------------------------------------------------------------------------------! !-------------------------CH2-3 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! CH2-3+H=CH+H2 3.000E+13 0.00 0.000E+00 ! Baulch 2005 ! A/1.204E+14 ! T:298-3000 K!error(+/-0.3-1.0) ! important in CH4 flame speed CH2-3+O2=>CO+OH+H 1.200E+11 0.00 0.000E+00 ! 1.200E+11/Baulch 2005 !scaling the branching ratio /1.806E+11 CH2-3+O2=CO2+H2 4.500E+11 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=CO+H2O 1.800E+12 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=CH2O+O 1.000E+11 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=>CO2+H+H 2.050E+09 0.99 -2.690E+02 ! 2.050E+09/Wang 2017 cited SJK unpublished (2013) !## CH2-3+CH2-3=C2H2+H2 1.806E+14 0.00 1.192E+04 ! Baulch 2005 error(+/-0.5) CH2-3+CH2-3=C2H2+H+H 1.625E+15 0.00 1.192E+04 ! Baulch 2005 A/1.625E+15 error(+/-0.5) CH2-3+O2=HCO+OH 1.000E+11 0.00 0.000E+00 ! Baulch 2005 CH2-3+OH=CH2O+H 2.800E+13 0.123 -1.610E+02 ! Wang 2017 cited Jasper et al., J. Phys. Chem. A 2007, 111, 8699-8707 CH2-3+O=>CO+H+H 8.000E+13 0.00 0.000E+00 ! SanDiego 2014 CH2-3+O=CO+H2 4.000E+13 0.00 0.000E+00 ! SanDiego 2014 CH2-3+M=C+H2+M 3.011E+14 0.00 6.480E+04 ! Baulch 2005 error(+/-0.7-0.4) 1700-4000 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH2-3+M=CH+H+M 9.394E+15 0.00 8.922E+04 ! Baulch 2005 error(+/-0.7-0.4) 1700-4000 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH2-3+CH=C2H2+H 4.000E+13 0.00 0.000E+00 ! Gla/Mill; Combust. Flame 65:177, 1986 CH2-3+CO2=CH2O+CO 1.000E+11 0.00 1.000E+03 ! Gla/Mill; Combust. Flame 65:177, 1986 CH2-3+HO2=CH2O+OH 2.000E+13 0.00 0.000E+00 ! GRI 3.0 !------------------------------------------------------------------------------! !-------------------------CH2-1 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! CH2-1+M=CH2-3+M 1.200E+13 0.00 4.711E+02 ! Baulch 2005 A/1.204E+13 M=N2 error(+/-0.2-0.3) 200-1000 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH2-1+H2=CH3+H 5.420E+13 0.00 0.000E+00 ! Baulch 2005 A/6.022E+13 (90%)error(+/-0.1-0.3) 298-2100 K CH2-1+H2=CH2-3+H2 6.022E+12 0.00 0.000E+00 ! Baulch 2005 A/6.022E+13 (10%)error(+/-0.3) 200-1000 CH2-1+O2=H+OH+CO 3.130E+13 0.00 0.000E+00 ! Baulch 2005 A/3.130E+13 error(+/-0.3) CH2-1+O2=CH2-3+O2 3.131E+13 0.00 0.000E+00 ! Baulch 2005 ! error (+/-0.3 - 0.5) !300-1000 K CH2-1+OH=H+CH2O 3.000E+13 0.00 0.000E+00 ! Sandiego 2014 CH2-1+CO2=CO+CH2O 3.000E+12 0.00 0.000E+00 ! Sandiego 2014 ! CH2-1+H=CH2-3+H 2.000E+14 0.00 0.000E+00 ! Glarborg 2018 cited JAM est CH2-1+H=CH+H2 3.000E+13 0.00 0.000E+00 ! Tsang W Hampson RF JPCRD 15:1087 1986 CH2-1+O=>CO+H+H 3.000E+13 0.00 0.000E+00 ! Tsang W Hampson RF JPCRD 15:1087 1986 !------------------------------------------------------------------------------ !---------------------------CH2O REACTIONS------------------------------------- !------------------------------------------------------------------------------ CH2O+H=HCO+H2 4.100E+08 1.47 2.440E+03 ! Baulch 2005 A/4.100E+08 error(+/-0.1-0.5) 290-2500 K CH2O+OH=HCO+H2O 1.391E+13 0.00 6.040E+02 ! Baulch 2005 A/1.738E+13 error(+/-0.1-0.3) 300-1500 K CH2O+O=HCO+OH 4.155E+11 0.57 2.771E+03 ! Baulch 2005 A/5.413E+11 error(+/-0.1) CH2O+O2=HCO+HO2 2.438E+05 2.50 3.648E+04 ! Baulch 2005 A/4.438E+05 error(+/-0.3-0.5) CH2O+HO2=H2O2+HCO 4.095E+04 2.50 1.021E+04 ! Baulch 2005 A/4.095E+04 error(+/-0.2-0.4) CH2O+CH3=CH4+HCO 3.191E+01 3.36 4.314E+03 ! Baulch 2005 A/3.191E+01 error(+/-0.2) 300-2000 K CH2O+M=HCO+H+M 3.300E+39 -6.30 9.990E+04 ! Friedrichs 2004; Int J Chem Kinet 36: 157–169, 2004A/3.300E+39 AR/0.7/H2/2.0/CO/1.5/CH2O/3.0/ ! CH2O+M=CO+H2+M 3.100E+45 -8.00 9.750E+04 ! Friedrichs 2004; Int J Chem Kinet 36: 157–169, 2004A/3.100E+45 AR/0.7/H2/2.0/CO/1.5/CH2O/3.0/ ! !------------------------------------------------------------------------------ !------------HOCHO REACTIONS Formic acid --------------------------------------! !------------------------------------------------------------------------------ HOCHO(+M)=CO+H2O(+M) 7.500E+14 0.00 6.871E+04 ! Chang et al. JPCA 111 (2007) 6789-6797 LOW /4.100E+15 0.00 5.298E+04/ ! HOCHO(+M)=CO2+H2(+M) 4.500E+13 0.000 6.824E+04 ! Chang et al. JPCA 111 (2007) 6789-6797 LOW /1.700E+15 0.00 5.111E+04/ ! CH2OH+HO2=HOCHO+H2O 3.600E+12 0.12 4.540E+02 ! Zhang 2017; Combustion and Flame 180 (2017) 20–31 cited Mousavipour, JPCA 2011,115,3291 HOCHO+OH=CO+H2O+OH 1.850E+07 1.50 -9.620E+02 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 HOCHO+H=CO2+H2+H 4.240E+06 2.10 4.868E+03 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 HOCHO+H=CO+H2+OH 6.060E+13 -0.35 2.988E+03 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 HOCHO+CH3=CH4+CO+OH 3.900E-07 5.80 2.200E+03 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 HOCHO+O=CO+OH+OH 1.770E+18 -1.90 2.975E+03 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 HOCHO+HO2=>H2O2+CO+OH 1.000E+12 0.00 1.192E+04 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 !---------OCHO related to the HOCHO -------------------------------------------! OCHO+O2=CO2+HO2 5.000E+13 0.000 0.000E+00 ! !------------------------------------------------------------------------------! !-------------------------CH3 REACTIONS----------------------------------------! !------------------------------------------------------------------------------! CH3+M=CH2-3+H+M 1.900E+16 0.00 9.065E+04 ! Baulch 2005 A/1.0237E+16 error (+/-0.5) 1500-3500 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3+M=CH+H2+M 6.624E+15 0.00 8.508E+04 ! Baulch 2005 A/6.624E+15 error (+/-0.5) 1500-3500 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3+O=CH2O+H 6.740E+13 0.00 0.000E+00 ! Baulch 2005 A/6.74E+13 error(+/-0.1) 300-2500K CH3+O=>H+CO+H2 2.686E+13 0.00 0.000E+00 ! Baulch 2005 A/1.686E+13 error(+/-0.1) CH3+O2=CH2O+OH 1.900E+11 0.00 9.842E+03 ! Srinivasan et al. JPCA 109:7902-7914 2005 CH3+O2=CH3O+O 7.500E+12 0.00 2.829E+04 ! Srinivasan et al. JPCA 109:7902-7914 2005 CH3+HO2=CH3O+OH 6.000E+12 0.00 0.000E+00 ! Baulch 2005 A/1.806E+13 error(+/-1.0) 600-1200K CH2-3+H2=CH3+H 4.400E+05 2.39 7.350E+03 ! Lu et al., J. Phys. Chem. A 2010, 114, 5493-5502 CH3+CH2-3=C2H4+H 3.500E+13 0.00 0.000E+00 ! Baulch 2005 A/3.500E+13 error(+/-0.3-0.7) 298-3000 K CH3+H(+M)<=>CH4(+M) 6.000E+13 0.185 -5.400E+01 ! 6.470E+13 | NUIG | J.TROE, V.G. USHAKOV, J. CHEM. PHYS. 136(2012) 214309 !\Comment: WARNING LOW / 8.000E+32 -4.69 2.200E+03 / ! 8.540E+32 TROE /0.516 3.6378E+03 1.000E+00 1.000E+30 / ! Improves the flame speed H2/4/H2O/12.0/CO/2.30/CO2/4.0/AR/1.0/CH4/5.0/C2H6/4.0/N2/1.50/HE/0.7/CH3OH/6.0/O2/1.5/ ! CH3+CH3=C2H4+H2 1.419E+12 0.00 1.606E+04 ! Baulch 2005 error (+/-0.3) CH3+HCO=CH4+CO 1.800E+20 -2.30 4.781E+03 ! Sivaramakrishnan et al., J Phys Chem A 2015, 119, 7724-7733 PLOG/ 5.00E-02 2.9E18 -1.840 2134/ ! PLOG/ 1.00E-01 8.7E18 -1.970 2684/ ! PLOG/ 1.00E+00 1.8E20 -2.300 4781/ ! PLOG/ 1.00E+01 1.1E21 -2.450 7417/ ! CH3+HCO=CH2CO+H2 4.900E+08 0.75 8.420E+02! Sivaramakrishnan et al., J Phys Chem A 2015, 119, 7724-7733 PLOG/ 5.00E-02 6.1E06 1.240 -1733/ ! PLOG/ 1.00E-01 1.1E07 1.180 -1303/ ! PLOG/ 1.00E+00 4.9E08 0.750 842/ ! PLOG/ 1.00E+01 1.6E11 0.109 4387/ ! CH3+CH3(+M)=C2H6(+M) 3.613E+13 0.00 0.000E+00 ! Baulch 2005 A/3.613E+13 error(+/-0.3) LOW/3.00E+41 -7.0 2.762E+03/ ! A(Ar)1.269E+41 error(+/-0.3) TROE/ 0.62 73.0 1180.0 / ! Fc 0.62 !error (+/-0.1) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard ! !--------------CH3+OH Reactions -----------------------------------------------! CH3+OH=CH2-1+H2O 5.282E+17 -1.518 1772.0 ! JASPER/KLIPP,J.PHYS.CHEM A, 2007, 111,19,3932-3950 PLOG/ 0.010 4.936E+14 -0.669 -445.8/ ! PLOG/ 0.100 1.207E+15 -0.778 -175.6/ ! PLOG/ 1.000 5.282E+17 -1.518 1772.0/ ! PLOG/ 10.000 4.788E+23 -3.155 7003.0/ ! PLOG/ 100.000 8.433E+19 -1.962 8244.0/ ! CH3+OH=CH2O+H2 1.650E+07 0.973 -2010.0 ! JASPER/KLIPP,J.PHYS.CHEM A, 2007, 111,19,3932-3950 PLOG/ 0.010 3.502E+05 1.441 -3244.0/ ! PLOG/ 0.100 8.854E+05 1.327 -2975.0/ ! PLOG/ 1.000 1.650E+07 0.973 -2010.0/ ! PLOG/ 10.000 5.374E+09 0.287 280.0/ ! PLOG/ 100.000 9.494E+18 -2.199 9769.0/ ! CH3+OH=CH2OH+H 4.686E+10 0.833 3566.0 ! JASPER/KLIPP,J.PHYS.CHEM A, 2007, 111,19,3932-3950 PLOG/ 0.010 1.621E+10 0.965 3214.0/ ! PLOG/ 0.100 1.807E+10 0.950 3247.0/ ! PLOG/ 1.000 4.686E+10 0.833 3566.0/ ! PLOG/ 10.000 1.525E+13 0.134 5641.0/ ! PLOG/ 100.000 3.590E+14 -0.186 8601.0/ ! CH3+OH=CH3O+H 1.230E+09 1.011 11950.0 ! JASPER/KLIPP,J.PHYS.CHEM A, 2007, 111,19,3932-3950 PLOG/ 0.010 1.186E+09 1.016 11940.0/ ! PLOG/ 0.100 1.188E+09 1.016 11940.0/ ! PLOG/ 1.000 1.230E+09 1.011 11950.0/ ! PLOG/ 10.000 1.798E+09 0.965 12060.0/ ! PLOG/ 100.000 5.242E+10 0.551 13070.0/ ! CH3+OH=CH2-3+H2O 4.293E+04 2.568 3.997E+03 ! !-------------------------------------------------------------------------------! !------------------------------CH3O REACTIONS-----------------------------------! !-------------------------------------------------------------------------------! CH3O(+M)=CH2O+H(+M) 9.800E+13 0.00 2.618E+04 ! Baulch 2005 A/6.800E+13 error (+/-0.5) 500-1000K LOW /2.866E+25 -3.0 2.431E+04 / ! A/1.866E+25 error (+/-0.3) 500-1000K TROE /0.9 2.50E+03 1.30E+03 1.00E+99 / ! error (+/-0.1) TROE paramter from Aramco 2.0 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3O+H=CH2O+H2 3.794E+13 0.00 5.960E+02 ! Baulch 2005 A/3.794E+13(70%) error(+/-0.1-0.3) CH3O+O=CH2O+OH 3.763E+12 0.00 0.000E+00 ! Baulch 2005 A/3.763E+12 error (-0.1 - +0.2) CH3O+OH=CH2O+H2O 1.800E+13 0.00 0.000E+00 ! TSA86 CH3O+O2=CH2O+HO2 4.800E-01 3.567 -1.055E+03 ! Aranda et al., IJCK 45 (2013) 283-294. CH3O+HO2=CH2O+H2O2 3.000E+11 0.00 0.000E+00 ! TSA86 CH3O+CO=CH3+CO2 9.500E+25 -4.93 9.080E+03 ! Wang et al., J. Phys. Chem. A 1999, 103, 8021-8029 (1 bar,200-1000 K) CH3O+CH3=CH2O+CH4 2.400E+13 0.00 0.000E+00 ! TSA86 CH3O+CH3O=CH3OH+CH2O 6.000E+13 0.00 0.000E+00 ! TSA86 CH3O+CH2O=CH3OH+HCO 1.000E+11 0.00 2.981E+03 ! TSA86 !------------------------------------------------------------------------------! !-------------------------CH2OH REACTIONS--------------------------------------! !------------------------------------------------------------------------------! CH2OH(+M)=CH2O+H(+M) 1.400E+14 -0.73 3.283E+04 ! Baulch 2005 A/7.000E+14) error(+/-0.5) 300-2500 K LOW / 8.022E+33 -5.39 3.621E+04 / ! M=N2 A/1.523E+34 error(+/-0.5) TROE / 0.96 67.6 1855 7543 / ! Fc error (+/-0.1) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH2OH+H=CH2O+H2 2.000E+13 0.00 0.000E+00 ! Baulch 2005 A/3.49E+13 error(+/-0.3) CH2OH+O2=CH2O+HO2 2.890E+16 -1.50 0.000E+00 ! Baulch 2005 A/2.89E+16 error(+/-0.1-0.3) DUPLICATE ! 298-1200K CH2OH+O2=CH2O+HO2 5.220E+13 0.00 3.737E+03 ! DUPLICATE ! CH2OH+O=CH2O+OH 4.210E+13 0.00 0.000E+00 ! Vourliotakis cited LS1997 CH2OH+OH=CH2O+H2O 2.410E+13 0.00 0.000E+00 ! Vourliotakis cited TSA JPCRD 16:471 1987 CH2OH+HO2=CH2O+H2O2 1.200E+13 0.00 0.000E+00 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 cited TSA JPCRD 16:471 1987 CH2OH+HCO=CH3OH+CO 1.000E+13 0.00 0.000E+00 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 CH2OH+HCO=CH2O+CH2O 1.500E+13 0.00 0.000E+00 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 cited Friedrichs 2004 CH2OH+CH2OH=CH3OH+CH2O 4.800E+12 0.00 0.000E+00 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 cited TSA JPCRD 16:471 1987 CH2OH+CH3O=CH3OH+CH2O 2.400E+12 0.00 0.000E+00 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 cited TSA JPCRD 16:471 1987 ! CH2OH+CH3=C2H4+H2O 7.200E+29 -5.0344 9.245E+03 ! Lopez et al. 2016; Int J Chem Kinet 48: 724–738, 2016 cited PLOG/ 0.001 6.3E24 -3.7134 2798.0 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.010 1.2E25 -3.7867 3001.0 / ! PLOG/ 0.100 3.2E27 -4.4500 5345.0 / ! PLOG/ 1.000 7.2E29 -5.0344 9245.0 / ! PLOG/ 10.00 1.7E27 -4.1839 11152.0 / ! PLOG/ 100.0 3.9E17 -1.3688 8978.0 / ! !-------------------------------------------------------------------------------! !-------------------------CH3O2 REACTIONS---------------------------------------! !-------------------------------------------------------------------------------! CH3+O2(+M)=CH3O2(+M) 7.812E+09 0.90 0.000E+00 ! Fernandes et al.,J Phys. Chem. A, (2006) 110:4442-4449./ Sarathy 2011 LOW /6.850E+24 -3.00 0.000E+00 / ! also used by Aramco 2.0 TROE /6.00E-01 1.00E+03 7.00E+01 1.70E+03 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3O2+H=CH3O+OH 9.600E+13 0.00 0.000E+00 ! Hashemi et al. C&Flame 182 (2017) 150–166 cited TSA86 CH3O2+O=CH3O+O2 2.850E+10 1.00 -7.240E+02 ! Hashemi et al. C&Flame 182 (2017) 150–166 CH3O2+OH=CH3O+HO2 5.110E+15 -0.81 0.000E+00 ! Hashemi et al. C&Flame 182 (2017) 150–166 cited Yan et al. Phys. Chem. A 2016, 120, 6111−6121 CH3O2+HO2=CH3O2H+O2 2.470E+11 0.00 -1.570E+03 ! Hashemi et al. C&Flame 182 (2017) 150–166 cited Lightfoot et al., atmos. environ. part A: 26, 1805-1961 (1992) CH3O2+CH3=CH3O+CH3O 5.080E+12 0.00 -1.411E+03 ! Hashemi et al. C&Flame 182 (2017) 150–166 cited Keiffer et al.,J. Chem. soc. faraday trans. 2: 84, 505 (1988) CH3O2+CH4=CH3+CH3O2H 4.450E-03 4.691 1.986E+04 ! Hashemi et al. C&Flame 172 (2016) 349–364, 400-2000 K CH3O2+CO=CH3O+CO2 1.600E+05 2.18 1.794E+04 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 CH3O2+HCO=CH3O+H+CO2 3.000E+13 0.00 0.000E+00 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 CH3O2+CH2O=CH3O2H+HCO 1.981E+09 1.111 1.249E+04 ! Hashemi et al. C&Flame 182 (2017) 150–166 CH3O2+CH2O=CH3O2H+H+CO 2.454E+14 0.027 3.013E+04 ! Hashemi et al. C&Flame 182 (2017) 150–166 CH3O2+CH2OH=CH2O+CH3O2H 1.200E+13 0.00 0.000E+03 ! Hashemi et al. C&Flame 182 (2017) 150–166 CH3O2+CH3O=CH2O+CH3O2H 3.000E+11 0.00 0.000E+00 ! TSA1986 CH3O2+CH3OH=CH3O2H+CH2OH 4.000E+13 0.00 1.940E+04 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 CH3O2+CH3O2=CH3O+CH3O+O2 1.100E+18 -2.40 1.800E+03 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 cited CEC05 250-2000K DUPLICATE ! CH3O2+CH3O2=CH3O+CH3O+O2 7.000E+10 0.00 8.000E+02 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 cited CEC05 250-2000K DUPLICATE CH3O2+CH3O2=CH3OH+CH2O+O2 2.000E+11 -0.55 -1.600E+03 ! Baulch 2005 ! CH3O2+C2H4=C2H3+CH3O2H 8.590E+00 3.75 2.713E+04 ! Kopp 2014; J. of Prop. and Power Vol.30, No.3, 2014 CH3O2+C2H5=CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 ! RASMUSSEN/GLARBORG; Int J Chem Kinet 40: 778–807, 2008 cited (=CH3OO+CH3=CH3O+CH3O[KEI/PIL88]} CH3O2+C2H6=C2H5+CH3O2H 1.940E+01 3.64 1.710E+04 ! Carstensen and Dean; Proc Combust Inst 30 (2005) 995-1003 !------------------------------------------------------------------------------! !------------------------------CH4 REACTIONS-----------------------------------! !------------------------------------------------------------------------------! CH4+H=CH3+H2 4.078E+05 2.50 9.587E+03 ! Baulch 2005 A/6.142E+05 error (+/-0.2-0.4) 350-2500K CH4+O=CH3+OH 4.396E+05 2.50 6.580E+03 ! Baulch 2005 A/4.396E+05 error (+/-0.3) CH4+OH=CH3+H2O 1.000E+06 2.18 2.683E+03 ! Baulch 2005 A/1.367E+06 error (+/-0.1-03) 250-2400K CH4+O2=CH3+HO2 1.800E+06 2.50 5.240E+04 ! Baulch 2005 A/4.877E+05 error (+/-0.5-0.7) 500-2000K CH4+HO2=CH3+H2O2 4.697E+04 2.50 2.101E+04 ! Baulch 2005 A/4.697E+04 error (+/-0.15-0.7)600-2000K CH4+CH=C2H4+H 1.324E+16 -0.94 5.765E+01 ! Baulch 2005 A/1.324E+16 error (+/-0.2) CH4+CH2-3=CH3+CH3 4.300E+12 0.00 1.003E+04 ! GLA/MIL98 cited BOH/WAG HGg BBPC 89:1110 (1985) CH4+CH2-1=CH3+CH3 1.680E+13 0.00 -4.970E+02 ! Baulch 2005 A/1.866E+13 (92%) error (+/-0.1-0.3) 200-1200K CH4+CH2-1=CH4+CH2-3 1.860E+12 0.00 -4.970E+02 ! Baulch 2005 A/1.866E+13 (10%) error (+/-0.1-0.3) 200-1200K !------------------------------------------------------------------------------! !------------------------CH3OH REACTIONS---------------------------------------! !------------------------------------------------------------------------------! H+CH3O(+M)=CH3OH(+M) 2.430E+12 0.50 5.000E+01 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 LOW / 4.66E+41 -7.44 1.41E+04 / ! TROE / 0.7 1.00E+02 9.00E+04 1.00E+04 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3OH(+M)=CH3+OH(+M) 2.084E+18 -0.615 9.254E+04 ! JASPER/KLIPP,J.PHYS.CHEM A 111,19,3932-3950 (2007) LOW /1.500E+43 -6.995 9.799E+04/ ! TROE /-4.748E-01 3.558E+04 1.116E+03 9.023E+03/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3OH(+M)=CH2-1+H2O(+M) 3.121E+18 -1.017 9.171E+04 ! JASPER/KLIPP,J.PHYS.CHEM A 111,19,3932-3950 (2007) LOW /1.430E+47 -8.227 9.941E+04/ ! TROE/2.545 3.290E+03 4.732E+04 4.711E+04/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3OH(+M)=CH2OH+H(+M) 7.896E-03 5.038 8.446E+04 ! JASPER/KLIPP,J.PHYS.CHEM A 111,19,3932-3950 (2007) LOW /3.390E+42 -7.244 1.0523E+05/ ! TROE/-7.391E+01 3.705E+04 4.150E+04 5.220E+003 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH3OH+H=CH2OH+H2 8.000E+05 2.351 5.914E+03 ! Pañeda, J. Chem. phys. 134, 094302 (2011) CH3OH+H=CH3O+H2 2.745E+06 2.147 1.114E+04 ! Pañeda, J. Chem. phys. 134, 094302 (2011) CH3OH+O=CH2OH+OH 2.460E+13 0.00 5.305E+03 ! Baulch 2005 A/2.469E+13 error (+/-0.2) CH3OH+O=CH3O+OH 3.890E+13 0.00 5.305E+03 ! Baulch 2005 A/2.469E+13 error (+/-0.2) CH3OH+OH=CH2OH+H2O 1.000E+04 2.65 -8.067E+02 ! Xu PROC 31 2007 159-166 A/3.080E+04 CH3OH+OH=CH3O+H2O 2.500E+02 3.03 -7.630E+02 ! Xu PROC 31 2007 159-166 A/1.500E+02 ! CH3OH+O2=HO2+CH2OH 2.000E+13 0.000 4.500E+04 ! Klippenstein, PCI, 33 (2011) 351-357 CH3OH+O2=HO2+CH3O 2.500E+12 0.000 5.500E+04 ! Klippenstein, PCI, 33 (2011) 351-357 ! Klippenstein SJ Harding LB Davis MJ Tomlin AS Skodje RT PCI 2011, 33, 351-357. ! !! CH3O+HO2=CH3OH+O2 1.400E+11 0.00 0.000E+00 ! ! Mousavipour, S. H.; Homayoon, Z. J Phys Chem A 2011, 115, 3291-3300. ! CH3OH+HCO=CH2OH+CH2O 9.640E+03 2.90 1.310E+04 ! Li 2007; Int J Chem Kinet 39: 109–136, 2007 CH3OH+HO2=CH2OH+H2O2 3.260E+13 0.00 1.878E+04 ! Altarawneh, J. Comp. Chem. 32 (2011) 1725-1733 CH3OH+HO2=CH3O+H2O2 1.220E+12 0.00 2.007E+04 ! Altarawneh, J. Comp. Chem. 32 (2011) 1725-1733 CH3OH+CH3=CH2OH+CH4 9.936E+00 3.45 7.987E+03 ! Baulch 2005 k0(33%)error (+/-0.2-1.0) 300-2000 K CH3OH+CH3=CH3O+CH4 2.017E+01 3.45 7.987E+03 ! Baulch 2005 k0(67%)error (+/-0.2-1.0) CH3OH+CH3O=CH3OH+CH2OH 1.500E+12 0.00 7.006E+03 ! Warnatz 2006 !------------------------------------------------------------------------------! !----------------------CH3O2H REACTIONS----------------------------------------! !------------------------------------------------------------------------------! CH3O2H(+M)=CH3O+OH(+M) 4.100E+19 -1.153 4.422E+04 ! Hashemi C&Flame 182 (2017) 150–166 cited JAS/KLI/HAR Proc. Combust. Inst. 32 (2009) 279-286 LOW / 3.90E+42 -7.502 46730/ ! TROE /0.8375 36562 498.8 9990/ ! CH3O2H+H=CH3O2+H2 5.400E+10 0.00 1.860E+03 ! Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b (45%) cited Slemr Warneck IJCK 9:267 1977 CH3O2H+H=CH2O2H+H2 5.400E+10 0.00 1.860E+03 ! Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b (45%) cited Slemr Warneck IJCK 9:267 1977 CH3O2H+H=CH3O+H2O 1.200E+10 0.00 1.860E+03 ! Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b (10%) cited Slemr Warneck IJCK 9:267 1977 CH3O2H+OH=CH3O2+H2O 1.100E+12 0.00 -4.370E+02 ! Baulch 2005 /Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b cited Baulch 2005 CH3O2H+OH=CH2O2H+H2O 7.200E+11 0.00 -2.580E+02 ! Baulch 2005 /Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b cited Baulch 2005 CH3O2H+O=CH2O2H+OH 1.600E+13 0.00 4.750E+03 ! Baulch 2005 /Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b cited Baulch 2005 CH3O2H+O=CH3O2+OH 8.700E+12 0.00 4.750E+03 ! Baulch 2005 /Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08b cited Baulch 2005 CH3O2H+HO2=CH3O2+H2O2 4.100E+04 2.50 1.020E+04 ! Hashemi C&Flame 182 (2017) 150–166 cited RAS/GLA08 IJCK 40 (2008) 778-807 CH2O2H=CH2O+OH 2.400E+12 -0.925 1.567E+03 ! Hashemi C&Flame 182 (2017) 150–166 PLOG/ 0.04 9.6E10 -0.925 1.567E+03/ ! PLOG/ 1.0 2.4E12 -0.925 1.567E+03/ ! PLOG/ 10. 2.5E13 -0.927 1.579E+03/ ! PLOG/ 100. 7.0E14 -1.064 1.744E+03/ ! !------------------------------------------------------------------------------! !----------------------C2 REACTIONS -------------------------------------------! !------------------------------------------------------------------------------! C2H+O=C2+OH 1.200E+13 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2H+H=C2+H2 6.200E+13 0.00 1.745E+04 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+OH=C2O+H 5.000E+13 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+O2=CO+CO 9.000E+12 0.00 9.790E+02 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+OH=CH+CO 5.000E+13 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+O=CO+C 1.000E+14 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+CH4=C2H+CH3 3.000E+13 0.00 5.899E+02 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+C2H2=C2H+C2H 1.000E+14 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+C2H4=C2H+C2H3 1.000E+14 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 C2+C2H6=C2H+C2H5 5.000E+13 0.00 0.000E+00 ! T.Kathrotia 2011; Appl Phys B (2012), Volume 107, page 571–584 !------------------------------------------------------------------------------! !-------------------------C2O REACTIONS----------------------------------------! !------------------------------------------------------------------------------! HCCO+OH=C2O+H2O 3.000E+13 0.00 0.000E+00 ! Pauwel 1995; Combusr. Sci. and Tech., 1995 Vols. 110-111, pp. 249-276 C2O+H=CH+CO 1.000E+13 0.00 0.000E+00 ! Pauwel 1995; Combusr. Sci. and Tech., 1995 Vols. 110-111, pp. 249-276 C2O+O=CO+CO 5.000E+13 0.00 0.000E+00 ! Miller 1992; Combust. Flame. 91: 21-39 (1992) C2O+OH=H+CO+CO 2.000E+13 0.00 0.000E+00 ! Miller 1992; Combust. Flame. 91: 21-39 (1992) C2O+O2=O+CO+CO 2.000E+13 0.00 0.000E+00 ! Miller 1992; Combust. Flame. 91: 21-39 (1992) C2O+O2=CO+CO2 1.000E+13 0.00 2.600E+03 ! Becker 1992; J Photochem Photobiol A 64:1-14 1992 C2O+C=CO+C2 1.000E+14 0.00 0.000E+00 ! FRI/WAG98 !------------------------------------------------------------------------------! !-----------------------C2H REACTIONS------------------------------------------! !------------------------------------------------------------------------------! C2H+O=CH+CO 5.960E+13 0.00 0.000E+00 ! Baulch 2005 A/1.882E+14 error (+/-0.5) C2H+O2=HCCO+O 6.030E+11 0.00 0.000E+00 ! Tereza 2009; Russian Journal of Physical Chemistry B, 2009, Vol. 3, No. 1, pp. 99–108. C2H+O2=CO+CO+H 1.625E+14 -0.35 0.000E+00 ! Baulch 2005 A/1.625E+14 error (+/-0.3) C2H+O2=HCO+CO 2.400E+12 0.00 0.000E+03 ! Tereza 2009; Russian Journal of Physical Chemistry B, 2009, Vol. 3, No. 1, pp. 99–108. C2H+CH3=C3H3+H 2.410E+13 0.00 0.000E+00 ! TSA86 C2H+OH=HCCO+H 2.000E+13 0.00 0.000E+00 ! Glarborg 1998; Combustion and Flame 115:1, 1998 /Aramco 2.0 !------------------------------------------------------------------------------! !----------------------HCCO REACTIONS------------------------------------------! !------------------------------------------------------------------------------! CH+CO(+M)=HCCO(+M) 5.000E+13 0.00 0.000E+00 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 LOW / 2.690E+28 -3.740 1936.00/ ! TROE/ 0.5757 237.00 1652.00 5069.00 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard HCCO+H=CH2-3+CO 1.000E+13 0.00 0.000E+00 ! Baulch 2005 A/1.059E+13 error (+/-0.2) HCCO+H=CH2-1+CO 1.000E+14 0.00 0.000E+00 ! Baulch 2005 A/1.218E+14 error (+/-0.2) HCCO+O=H+CO+CO 9.635E+13 0.00 0.000E+00 ! Baulch 2005 A/9.635E+13 error (+/-0.2) HCCO+OH=HCO+CO+H 2.000E+12 0.000 0.000E+00 ! SanDiego 2014 HCCO+CH=C2H2+CO 5.000E+13 0.00 0.000E+00 ! GRI 3.0 HCCO+CH2-1=C2H3+CO 3.000E+13 0.00 0.000E+00 ! GRI 3.0 HCCO+HCCO=C2H2+CO+CO 1.000E+13 0.00 0.000E+00 ! GRI 3.0 HCCO+O2=CO+CO+OH 1.900E+11 -0.02 1.023E+03 ! Klippenstein SJ, Miller JA, and Harding LB; PROCI 29:1209-1217; 2002 (Proceedings of the Combustion Institute, Volume 29, 2002/pp. 1209–1217) HCCO+O2=CO2+CO+H 4.780E+12 -0.14 1.150E+03 ! Klippenstein SJ, Miller JA, and Harding LB; PROCI 29:1209-1217; 2002 HCCO+O2=HCO+CO+O 2.200E+02 2.69 3.540E+03 ! Klippenstein SJ, Miller JA, and Harding LB; PROCI 29:1209-1217; 2002 ! HCCO+O2=H+CO+CO+O 1.300E+12 0.217 2.346E+04 ! Klippenstein SJ, Miller JA, and Harding LB; PROCI 29:1209-1217; 2002 ! applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. 2016: HCCO+O=CH+CO2 2.950E+13 0.00 1.113E+03 ! Institute Of Combustion Technology, RWTH Aachen University cited Röhl, O. & Peters, N. (2009), A Reduced Mechanism for Ethanol Oxidation, in '4th European Combustion Meeting: Vienna University of Technology, 14th - 17th April, Vienna, Austria' . HCCO+CH3=C2H4+CO 7.000E+12 0.00 0.000E+00 ! Miller and Bowman 1989; Prog. Energy Combust. Sci. 1989, Vol. 15. pp. 287-338 HCCO+C2H2=C3H3+CO 1.000E+11 0.00 3.000E+03 ! Miller and Bowman 1989; Prog. Energy Combust. Sci. 1989, Vol. 15. pp. 287-338 !------------------------------------------------------------------------------! !--------------------C2H2 REACTIONS--------------------------------------------! !------------------------------------------------------------------------------! C2H+H(+M)=C2H2(+M) 1.000E+17 -1.00 0.000E+00 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 LOW /3.750E+33 -4.80 1.900E+03/ ! Aramco 2.0 cited GRI 3.0 TROE /6.464E-01 1.320E+02 1.315E+03 5.566E+03/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H2+H=C2H+H2 1.005E+10 1.64 3.031E+04 ! Baulch 2005 A/1.005E+10 error(+/-0.2-0.7) C2H2+O=HCCO+H 1.200E+09 1.40 2.206E+03 ! Baulch 2005 A/9.400E+08 error(+/-0.2-0.3) 200-2500 K C2H2+O=CH2-3+CO 2.350E+08 1.40 2.206E+03 ! Baulch 2005 A/2.350E+08 error(+/-0.2-0.3) 200-2500 K C2H2+O=C2H+OH 4.600E+19 -1.41 2.895E+04 ! GRI 3.0 C2H2(+M)=H2CC(+M) 8.000E+14 -0.52 50750.0 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 LOW/2.450E+015 -0.640 49700.0/ ! Aramco 2.0 cited LAS/WA H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H2+C2H=C4H2+H 9.750E+13 0.00 0.000 ! Baulch 2005 A/7.828E+13 error(+/-0.1-0.5) C2H2+CH3(+M)=C3H5(+M) 6.000E+08 0.00 0.000E+00 ! Olm 2016; Int J Chem Kinet 48: 423–441, 2016 LOW /2.000E+09 1.00 0.00/ ! TROE /5.0E-01 1.000E+30 1.000E-30/ ! C2H2+C2H2=C4H2+H2 6.310E+13 0.00 4.270E+04 ! Eiteneer 2003; Int J Chem Kinet 35: 391–414, 2003 C2H2+HCO=C2H3+CO 1.000E+07 2.00 6.000E+03 ! Aramco 2.0 C2H2+HO2=CH2CHO+O 6.200E+00 2.986 1.064E+04 ! Wang 2017 (1 atm) PROCI 36 (2017) 355-363 C2H2+HO2=CH2O+HCO 1.000E+07 1.115 1.099E+04 ! Wang 2017 (1 atm) PROCI 36 (2017) 355-363 C2H2+HO2=C2H3OO 2.200E+54 -14.157 2.668E+04 ! Wang 2017 (1 atm) C2H+CH4=C2H2+CH3 2.168E+10 0.94 6.520E+02 ! Baulch 2005 ! 150-780 K !error (+/- 0.2) C2H2+CH2-1=C3H3+H 2.697E+16 -0.90 0.000E+00 ! Baulch 2005 error (+/-0.2-0.4) (80%) ktotal(3.372E+16) C2H2+CH2-1=C2H2+CH2-3 6.744E+14 -0.90 0.000E+00 ! Baulch 2005 error(+/-0.4) 300-2000 K (20%) ktotal(3.372E+16) C2H2+CH2-3=C3H3+H 1.204E+13 0.00 6.620E+03 ! Baulch 2005 A/1.204E+13 error (+/-0.3-0.6) 296-2000 K !-----------------------HCCOH Reactions----------------------------------------! HCCOH+H=HCCO+H2 3.000E+07 2.00 1.000E+03 ! Wang 2017 cited JAM HCCOH+O=HCCO+OH 2.000E+07 2.00 1.900E+03 ! Wang 2017 cited JAM HCCOH+OH=HCCO+H2O 1.000E+07 2.00 1.000E+03 ! Wang 2017 cited JAM !---------------H2CC REACTIONS ------------------------------------------------! H2CC+H=C2H2+H 1.000E+14 0.00 0.000E+00 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 also used in Aramco 2.0 H2CC+OH=CH2CO+H 2.000E+13 0.00 0.000E+00 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 also used in Aramco 2.0 H2CC+O2=HCO+HCO 2.000E+13 0.00 0.000E+00 ! original rate *2 ! to match C2H4 flame speed at rich side /Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 H2CC+C2H2(+M)=C4H4(+M) 3.500E+05 2.05 -2.400E+03 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 also used in Aramco 2.0 LOW/1.400E+60 -12.6 7.417E+03/ ! TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ ! H2/2.00/H2O/6.00/CH4/2.0/CO/1.50/CO2/2.0/C2H6/3.0/C2H2/3.0/C2H4/3.0/ ! H2CC+O=CH2-3+CO 1.000E+14 0.00 0.000E+00 ! Hai Wang and Laskin 1998; A DETAILED KINETIC MODEL OF C2- AND C3- FUEL COMBUSTION / Chemical Physics Letters 303 1999 43–49 !-----------------------C2H2+OH Reactions-------------------------------------- C2H2+OH=C2H+H2O 2.632E+06 2.14 1.706E+04 ! Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller, J. Phys. chem A 2005, 109, 6045-6055 C2H2+OH=HCCOH+H 2.415E+06 2.00 1.271E+04 ! Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller, J. Phys. chem A 2005, 109, 6045-6055 PLOG /1.000E-02 2.800E+05 2.28 1.242E+04 / ! ,,The Reaction of Acetylene with Hydroxyl Radicals´´ PLOG /2.500E-02 7.467E+05 2.16 1.255E+04 / ! PLOG /1.000E-01 1.776E+06 2.04 1.267E+04 / ! PLOG /1.000E+00 2.415E+06 2.00 1.271E+04 / ! PLOG /1.000E+01 3.210E+06 1.97 1.281E+04 / ! PLOG /1.000E+02 7.347E+06 1.89 1.360E+04 / ! C2H2+OH=CH2CO+H 7.528E+06 1.55 2.106E+03 ! Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller, J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG /1.00E-02 1.578E+03 2.56 -8.445E+02 / ! PLOG /2.50E-02 1.518E+04 2.28 -2.921E+02 / ! PLOG /1.00E-01 3.017E+05 1.92 5.981E+02 / ! PLOG /1.00E+00 7.528E+06 1.55 2.106E+03 / ! PLOG /1.00E+01 5.101E+06 1.65 3.400E+03 / ! PLOG /1.00E+02 1.457E+04 2.45 4.477E+03 / ! C2H2+OH=CH3+CO 1.277E+09 0.73 2.579E+03 ! Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller, J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG /1.00E-02 4.757E+05 1.68 -3.298E+02 / ! PLOG /2.50E-02 4.372E+06 1.40 2.265E+02 / ! PLOG /1.00E-01 7.648E+07 1.05 1.115E+03 / ! PLOG /1.00E+00 1.277E+09 0.73 2.579E+03 / ! PLOG /1.00E+01 4.312E+08 0.92 3.736E+03 / ! PLOG /1.00E+02 8.250E+05 1.77 4.697E+03 / ! C2H2+OH=C2H2OH 1.387E+31 -6.08 6.348E+03 ! Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller, J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG /1.00E-02 3.913E+32 -7.12 5.824E+03 / ! PLOG /2.50E-02 1.067E+32 -6.84 5.508E+03 / ! PLOG /1.00E-01 1.646E+32 -6.71 5.822E+03 / ! PLOG /1.00E+00 1.387E+31 -6.08 6.348E+03 / ! PLOG /1.00E+01 2.892E+29 -5.28 7.055E+03 / ! PLOG /1.00E+02 1.367E+25 -3.75 6.543E+03 / ! !------------------------------------------------------------------------------! !----------C2H2OH Reactions----------------------------------------------------! !------------------------------------------------------------------------------! !Work from, Lokachari et al. 2018; PROCI 2018; 1-9; shows that reaction related to C2H2OH are important and needs update from !Lopez et al. 2016 (Int J Chem Kinet 48: 724–738, 2016) to predict C2H2 ignition delay time from low to intermedate temperature. C2H2+OH(+M)=C2H2OH(+M) 2.290E+13 0.00 1808.0 ! Leplat 2011; Fulle et al.; Ber. Bunsenges Phys. Chem. 101 (1997) 1433–1442 LOW /7.44E+26 -3.1 1808.0 / ! TROE /0.17 180.0 50000.0 12772.0 / ! C2H2OH=CH2CO+H 5.000E+15 0.00 2.800E+04 ! C2H2OH+O=CHOCHO+H 5.000E+13 0.000 0.000E+00 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998! JAM est ! OCHCHO = CHOCHO C2H2OH+O2=CHOCHO+OH 1.800E+12 0.00 -1.870E+02 ! Lopez et al. 2016; Int J Chem Kinet 48: 724–738, 2016 C2H2OH=HCCOH+H 1.100E+31 -6.153 5.138E+04 ! C2H2OH = HCCOH ! see Wang 2017; PROCI 36 (2017) 355–363, C2H2 JSR paper !Ing W-C Sheng CY Bozzelli JW FPT 83:111-145 2003 PLOG /0.04 4.4E+29 -6.153 51383.0 / ! extrapolation ! Lopez 2016 PLOG /1.0 1.1E+31 -6.153 51383.0 / ! PLOG /10. 1.5E+32 -6.168 52239.0 / ! PLOG /100. 5.5E+29 -5.057 52377.0 / ! C2H2OH+H=CH2CHO+H 5.000E+13 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 cited Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 C2H2OH+H=HCCOH+H2 4.500E+13 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 C2H2OH = HCCHOH (in Wang 2017) C2H2OH+OH=HCCOH+H2O 2.000E+13 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 C2H2OH+O2=HOCHO+HCO 1.700E+12 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 C2H2OH+CH3=HCCOH+CH4 2.100E+13 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 C2H2OH+CH2O=>CH2CHOH+H+CO 3.200E+13 0.337 2.5787E+04! Lopez 2016; Int J Chem Kinet 48: 724–738, 2016 C2H2OH+HCO=CH2CHOH+CO 9.000E+13 0.00 0.000E+00 ! Lopez 2016; Int J Chem Kinet 48: 724–738, 2016 C2H2OH = CHCHOH (in Lopez 2016) !------------------------------------------------------------------------------! !-----------------------CH2CO REACTIONS----------------------------------------! !------------------------------------------------------------------------------! CH2CO(+M)<=>CH2-1+CO(+M) 3.000E+14 0.00 7.100E+04 ! Wagner et al. | see Minwegen 2020,https://doi.org/10.1016/j.proci.2020.08.046 LOW /3.0E+15 0.00 5.700E+04 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard ! CH2CO(+M)=HCCO+H(+M) 7.79307E+20 -1.36769 1.07683E+05 ! Minwegen 2020,https://doi.org/10.1016/j.proci.2020.08.046 | Fitted with PLOG2TROE LOW / 4.31340E+42 -6.64679 1.10083E+05 / ! TROE / 2.69706E-01 6.00963E+02 1.00000E-03 3.11300E+03 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard ! CH2CO+H=CH3+CO 2.850E+10 0.85 2.843E+03 ! Baulch 2005 A/3.251E+10 error (+/- 0.3-0.5) CH2CO+H=HCCO+H2 5.857E+05 2.463 1.087E+04 ! Minwegen 2020,https://doi.org/10.1016/j.proci.2020.08.046 !TST with correction for Eckart tunneling based on CBS(CCSD(T)/cc-pV(D,T)Z)//DSDPBEP86/cc-pVTZ CH2CO+O=CO2+CH2-3 1.750E+12 0.00 1.350E+03 ! Baulch 2005 CH2CO+O=HCO+HCO 1.806E+11 0.00 1.351E+03 ! Baulch 2005 CH2CO+O=HCCO+OH 1.872E+14 0.00 1.669E+04 ! S. Z. Xiong, Q. Yao, Z. R. Li, X. Y. Li, Combust. Flame 161 (2014) 885-897 ! CH2CO+CH3=C2H5+CO 4.769E+04 2.312 9.468E+03 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 CH2CO+CH3=HCCO+CH4 1.964E+01 3.542 9.955E+03 ! Minwegen 2020,https://doi.org/10.1016/j.proci.2020.08.046 !TST EckartTun HR CCSDT1-a/cc-V(D,T)Z//DSDPBEP86/cc-pVTZ CH+CH2O=CH2CO+H 9.500E+13 0.00 -5.600E+02 ! Polimi v1412 /Ranzi et al.; Prog. in Energy and Combust. Sci. 38 (2012) 468-501 ! CH2CO+CH2-1=C2H4+CO 5.150E+15 -0.64 -3.400E+01 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 PLOG / 0.01 2.12E+16 -0.81 228.0 / PLOG / 0.1 1.01E+16 -0.72 111.0 / PLOG / 1. 5.15E+15 -0.64 -34.0 / PLOG / 10.0 6.07E+15 -0.66 -27.0 / PLOG / 100.0 8.27E+15 -0.71 174.0 / ! CH2CO+CH2-1<=>H2CC+CH2O 2.370E+02 2.97 -1.507E+03 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 PLOG / 0.01 2.13E+02 2.99 -1567.0 / PLOG / 0.1 2.15E+02 2.98 -1561.0 / PLOG / 1.0 2.37E+02 2.97 -1507.0 / PLOG / 10.0 5.16E+02 2.89 -1027.0 / PLOG / 100.0 3.24E+02 2.98 307.0 / ! CH2CO+CH2-3=HCCO+CH3 3.115E+00 3.885 5.466E+03 ! Minwegen 2020, https://doi.org/10.1016/j.proci.2020.08.046 !TST EckartTun HR CCSDT1-a/cc-V(D,T)Z//DSDPBEP86/cc-pVTZ CH2CO+CH2-3=C2H4+CO 1.970E+08 1.49 7.925E+03 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 !CH2CO+CH2-3=C2H2+CH2O 1.660E-08 5.70 3.940E+04 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 | 1 atm CH2CO+CH2-3=C2H2+CH2O 1.660E-08 5.70 3.940E+04 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 PLOG / 0.01 1.55E-11 6.54 37238 / PLOG / 0.1 1.57E-10 6.26 37982 / PLOG / 1.0 1.66E-08 5.70 39400 / PLOG / 10.0 3.23E-05 4.79 41783 / PLOG / 100.0 9.89E-01 3.56 45534 / ! CH2CO+CH2-3=H2CC+CH2O 1.970E+06 1.61 1.102E+04 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 PLOG / 0.01 1.76E+06 1.61 10965 / PLOG / 0.1 1.77E+06 1.61 10970 / PLOG / 1.0 1.97E+06 1.61 11024 / PLOG / 10.0 4.83E+06 1.50 11522 / PLOG / 100.0 1.16E+07 1.43 13421 / !CH2CO+CH2-3=C3H4+O 2.500E+01 3.06 2.636E+04 ! Savchenkova 2019; J. Comput. Chem. 2019, 40, 387–399 !----------------------------------------------------------------------------- !Revisiting diacetyl and acetic acid flames: The role of the ketene + OH reaction !Savchenkova et al., Combustion and Flame 218 (2020) 28–41 !https://doi.org/10.1016/j.combustflame.2020.04.021 CH2CO+OH=CH2O+HCO 6.600E-04 3.9387 14966.0 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 DUPLICATE CH2CO+OH=CH2O+HCO 2.980E-11 5.679 6955.2 ! DUPLICATE ! CH2CO+OH=CH2OH+CO 1.540E+10 0.7646 -925.83 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 DUPLICATE CH2CO+OH=CH2OH+CO 1.610E+09 1.1005 2997.3 ! DUPLICATE ! CH2CO+OH=HCCO+H2O 2.900E+06 2.0386 5293.6 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 DUPLICATE CH2CO+OH=HCCO+H2O 1.686E+04 2.4833 1152.6 ! DUPLICATE ! CH2CO+OH=CHOCHO+H 1.340E-04 4.1359 23183.0 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 DUPLICATE CH2CO+OH=CHOCHO+H 1.200E-17 7.4646 10176.0 ! DUPLICATE ! CH2CO+OH=CH3+CO2 4.800E+24 -3.6006 9.664E+03 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 PLOG / 0.01 2.31E+26 -4.3862 7991.7 / PLOG / 0.1 1.30E+20 -2.3844 4963.1 / PLOG / 1. 4.80E+24 -3.6006 9664.0 / PLOG / 10. 7.82E+36 -6.9320 22450.0 / PLOG / 100. 2.09E+22 -2.6134 16825.0 / DUPLICATE CH2CO+OH=CH3+CO2 3.200E+08 0.99505 675.98 ! PLOG / 0.01 3.66E+11 0.13631 220.88 / PLOG / 0.1 5.28E+08 0.90971 -294.8 / PLOG / 1. 3.20E+08 0.99505 675.98 / PLOG / 10. 3.01E+11 0.23583 4201.0 / PLOG / 100. 1.22E+11 -1.94E-02 4014.3 / DUPLICATE ! CH2CO+OH=CH3O+CO 5.350E-03 3.7339 5456.8 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 PLOG / 0.01 9.100E-03 3.6425 7000.3 / PLOG / 0.1 1.251E+02 2.4407 12235.0 / PLOG / 1. 5.350E-03 3.7339 5456.8 / PLOG / 10. 5.603E+04 1.7648 11526.0 / PLOG / 100. 8.600E+06 1.2907 16536.0 / DUPLICATE CH2CO+OH=CH3O+CO 3.490E-41 13.76 -12137 ! PLOG / 0.01 6.51E-05 4.1072 2672.8 / PLOG / 0.1 9.40E-05 4.1642 3433.6 / PLOG / 1. 3.49E-41 13.760 -12137 / PLOG / 10. 2.25E-09 5.4370 3648.9 / PLOG / 100. 9.40E-10 5.4510 4544.4 / DUPLICATE ! CH2CO+OH=CH2CO2H 2.690E+42 -9.2319 14281 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 PLOG / 0.01 2.87E+43 -10.594 11718.0 / PLOG / 0.1 1.34E+44 -10.199 12947.0 / PLOG / 1.0 2.69E+42 -9.2319 14281.0 / PLOG / 10. 9.00E+40 -8.4248 16603.0 / PLOG / 100. 6.76E+37 -7.2226 18275.0 / DUPLICATE CH2CO+OH=CH2CO2H 5.570E+29 -5.9732 4354.1 ! PLOG / 0.01 1.12E+34 -8.1703 4083.7 / PLOG / 0.1 3.05E+34 -7.7760 4928.9 / PLOG / 1. 5.57E+29 -5.9732 4354.1 / PLOG / 10. 4.94E+24 -4.1762 3520. / PLOG / 100. 6.66E+19 -2.5025 2541.2 / DUPLICATE ! CH2CO2H=CH3+CO2 1.380E+37 -7.35 53063.0 ! PLOG / 0.1 6.76083E+42 -9.23 54416.0/ ! 6.76083E+42 PLOG / 1 1.38038E+37 -7.35 53063.0/ ! 1.38038E+37 PLOG / 10 5.62341E+28 -4.77 49690.0/ ! 5.62341E+28 PLOG / 100 5.62341E+20 -2.36 46014.0/ ! 5.62341E+20 ! CH2CO2H+H=H2O+CH2CO 1.050960E+24 -3.112 7.038335E+03 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 PLOG / 9.870E-02 2.451000E+21 -2.620 3.165930E+03 / PLOG / 9.870E-01 1.050960E+24 -3.112 7.038335E+03 / PLOG / 9.870E+00 5.245000E+26 -3.940 1.208940E+04 / PLOG / 9.870E+01 1.620000E+18 -1.440 1.105650E+04 / ! CH2CO2H+H=CO2+CH4 1.803160E+25 -3.55 7.306485E+03 ! Savchenkova et al., Combustion and Flame 218 (2020) 28–41 PLOG / 9.870E-02 7.046000E+22 -3.12 3.588080E+03 / PLOG / 9.870E-01 1.803160E+25 -3.55 7.306485E+03 / PLOG / 9.870E+00 6.624000E+26 -4.07 1.134550E+04 / PLOG / 9.870E+01 5.245000E+18 -1.69 1.018310E+04 / ! !------------------------------------------------------------------------------! CH2CO+C2O=HCCO+HCCO 3.115E+00 3.885 5.466E+03 ! est CH2CO+CH2<=>HCCO+CH3 CH2CO+HO2=HCCO+H2O2 1.601E-03 4.617 1.887E+04 ! TST with correction for Eckart tunneling and 1DHR based on CBS(CCSD(T)/cc-pV(D,T)Z)//DSDPBEP86/cc-pVTZ !------------------------------------------------------------------------------! !---------------------C2H3 REACTIONS-------------------------------------------! !------------------------------------------------------------------------------! C2H2+H(+M)=C2H3(+M) 1.710E+10 1.26 2.709E+03 ! Miller & Klippenstein; Phys. Chem. Chem. Phys., 2004, 6, 1192–1202 LOW/6.346E+31 -4.664 3.780E+03/ ! TROE/ 0.788 -1.020E+04 1.000E-30/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard C2H3+H=C2H2+H2 2.215E+13 0.00 0.000E+00 ! Baulch 2005 A/4.215E+13 error(+/-0.3) C2H3+H=H2CC+H2 6.000E+13 0.00 0.000E+00 ! Kopp 2014; J. of Prop. and Power Vol.30, No.3, 2014 C2H3+OH=C2H2+H2O 2.000E+13 0.00 0.000E+00 ! Baulch 1992 C2H3+O=C2H2+OH 1.000E+13 0.00 0.000E+00 ! Baulch 1992 C2H3+O=CH3+CO 1.000E+13 0.00 0.000E+00 ! Baulch 1992 C2H3+O=HCO+CH2-3 1.000E+13 0.00 0.000E+00 ! Baulch 1992 C2H3+CH3=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! Kopp 2014;J. of Prop. and Power Vol.30, No.3, 2014 cited Baulch 2005 C2H3+C2H=C2H2+C2H2 5.000E+13 0.00 0.000E+00 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 C2H3+CH=C2H2+CH2-3 7.000E+13 0.00 0.000E+00 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 cited Marinov 1999 C2H3+HO2=CH2CHO+OH 3.000E+13 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 cited TSA86 C2H3+C2H6=C2H5+C2H4 1.500E+13 0.00 1.000E+04 ! Dagaut 1988 C2H3+HCO=C2H4+CO 9.000E+13 0.00 0.000E+00 ! TSA86 C2H3+CH2O=C2H4+HCO 1.000E+11 0.000 0.000E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG / 0.0010 1.110E+07 1.090 1807.2/ ! PLOG / 0.0100 2.470E+07 0.993 1994.9/ ! PLOG / 0.1000 2.470E+08 0.704 2596.2/ ! PLOG / 1.0000 1.420E+10 0.209 3934.2/ ! PLOG / 10.0000 3.450E+13 -0.726 6944.3/ ! PLOG / 100.0000 3.310E+14 -0.866 10965.7/ ! C2H3+CH2O=C2H3CHO+H 1.000E+11 0.00 0.000E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG/ 0.0010 2.600E+04 2.260 1510.3/ ! PLOG/ 0.0100 5.130E+04 2.170 1675.5/ ! PLOG/ 0.1000 3.990E+05 1.910 2218.3/ ! PLOG/ 1.0000 1.750E+07 1.450 3428.0/ ! PLOG/ 10.0000 1.350E+09 0.933 5173.0/ ! PLOG/ 100.0000 2.240E+11 0.357 8001.3/ ! ! C2H3+CH3OH=C2H4+CH3O 1.000E+06 1.510 26630.0 ! Chen et al., Int. J. Chem. Kinet. 47 (2015) 764-772 C2H3+CH3OH=C2H4+CH2OH 1.800E-02 4.020 23370.0 ! Chen et al., Int. J. Chem. Kinet. 47 (2015) 764-772 !---------------------Formation of 2-Propanal----------------------------------! C2H3+HCO=C2H3CHO 1.831E+13 0.00 0.000E+00 ! Tsang 1986 | C3H4O = C2H3CHO !---------------------------C2H3+O2 REACTIONS --------------------------------- C2H3+O2=CHCHO+OH 1.100E+15 -1.83E+00 4.600E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.00E-02 1.564E+12 -1.10E-01 2.131E+03 / ! PLOG /1.00E-01 4.520E+09 5.50E-01 4.600E+01 / ! PLOG /3.16E-01 3.384E+09 5.60E-01 7.000E-01 / ! PLOG /1.00E+00 1.100E+15 -1.83E+00 4.600E+00 / ! PLOG /3.16E+00 1.032E+21 -2.84E+00 7.530E+03 / ! PLOG /1.00E+01 3.672E+15 -2.26E+00 -4.000E-01 / ! PLOG /3.16E+01 2.444E+26 -4.21E+00 1.305E+04 / ! PLOG /1.00E+02 6.600E+30 -5.35E+00 1.843E+04 / ! DUPLICATE ! C2H3+O2=CHCHO+OH 1.996E+12 -1.400E-01 1.995E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.00E-002 3.964E+12 -6.600E-01 -6.000E-01 / ! PLOG /1.00E-001 2.776E+15 -1.160E+00 4.542E+03 / ! PLOG /3.16E-001 1.116E+14 -7.200E-01 3.479E+03 / ! PLOG /1.00E+000 1.996E+12 -1.400E-01 1.995E+03 / ! PLOG /3.16E+000 9.400E+10 2.300E-01 1.573E+03 / ! PLOG /1.00E+001 6.800E+14 -8.200E-01 4.450E+03 / ! PLOG /3.16E+001 5.680E+11 5.000E-02 3.774E+03 / ! PLOG /1.00E+002 1.268E+12 -2.000E-02 5.338E+03 / ! DUPLICATE ! C2H3+O2=C2H2+HO2 2.150E+07 1.19 3.367E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-02 1.080E+07 1.280E+00 +3.322E+03 / ! PLOG /1.000E-01 7.750E+06 1.330E+00 +3.216E+03 / ! PLOG /3.160E-01 1.210E+07 1.270E+00 +3.311E+03 / ! PLOG /1.000E+00 2.150E+07 1.190E+00 +3.367E+03 / ! PLOG /3.160E+00 1.130E+08 1.000E+00 +3.695E+03 / ! PLOG /1.000E+01 1.310E+11 1.200E-01 +5.872E+03 / ! PLOG /3.160E+01 1.190E+09 8.200E-01 +5.617E+03 / ! PLOG /1.000E+02 1.060E+17 -1.450E+00 +1.223E+04 / ! DUPLICATE ! C2H3+O2=C2H2+HO2 4.600E+01 2.76 -4.928E+02 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-02 4.760E+01 2.7500E+00 -7.964E+02 / ! PLOG /1.000E-01 5.160E+01 2.7300E+00 -7.683E+02 / ! PLOG /1.000E-01 5.160E+01 2.7300E+00 -7.683E+02 / ! PLOG /3.160E-01 5.550E+01 2.7300E+00 -6.585E+02 / ! PLOG /1.000E+00 4.600E+01 2.7600E+00 -4.928E+02 / ! PLOG /3.160E+00 3.750E+00 3.0700E+00 -6.010E+02 / ! PLOG /1.000E+01 5.480E+00 3.0700E+00 8.570E+01 / ! PLOG /3.160E+01 4.470E+08 0.0000E+00 9.550E+02 / ! PLOG /1.000E+02 2.020E+01 2.9400E+00 1.847E+03 / ! DUPLICATE ! C2H3+O2=CHOCHO+H 3.730E+15 -1.29 1.441E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325???3346 PLOG /1.000E-02 4.790E+14 -1.030E+00 9.120E+02 / ! PLOG /1.000E-01 5.030E+14 -1.040E+00 9.225E+02 / ! PLOG /3.160E-01 6.430E+14 -1.070E+00 9.829E+02 / ! PLOG /1.000E+00 3.730E+15 -1.290E+00 1.441E+03 / ! PLOG /3.160E+00 2.440E+18 -2.130E+00 3.234E+03 / ! PLOG /1.000E+01 1.300E+15 -1.090E+00 2.393E+03 / ! PLOG /3.160E+01 3.570E+33 -6.500E+00 1.491E+04 / ! PLOG /1.000E+02 3.280E+31 -5.760E+00 1.625E+04 / ! DUPLICATE ! C2H3+O2=CHOCHO+H 4.980E-01 3.15 -5.496E+003 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-02 2.800E-04 4.04E+00 -7.019E+003 / ! PLOG /1.000E-01 3.450E-04 4.01E+00 -6.978E+003 / ! PLOG /3.160E-01 9.730E-04 3.89E+00 -6.768E+003 / ! PLOG /1.000E+00 4.980E-01 3.15E+00 -5.496E+003 / ! PLOG /3.160E+00 1.340E+05 1.67E+00 -2.931E+003 / ! PLOG /1.000E+01 4.500E+15 -3.08E+00 -4.836E+003 / ! PLOG /3.160E+01 3.840E+10 2.20E-01 9.413E+002 / ! PLOG /1.000E+02 2.750E+08 8.30E-01 8.576E+002 / ! DUPLICATE ! C2H3+O2=CH2CO+OH 1.060E+003 2.39 6.180E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-02 8.660E+002 2.41E+00 6.061E+03 / ! PLOG /1.000E-01 8.910E+002 2.41E+00 6.078E+03 / ! PLOG /3.160E-01 9.430E+002 2.40E+00 6.112E+03 / ! PLOG /1.000E+00 1.060E+003 2.39E+00 6.180E+03 / ! PLOG /3.160E+00 1.090E+003 2.38E+00 6.179E+03 / ! PLOG /1.000E+01 1.390E+003 2.36E+00 6.074E+03 / ! PLOG /3.160E+01 2.490E+006 1.42E+00 8.480E+03 / ! PLOG /1.000E+02 1.660E+010 3.60E-01 1.201E+04 / ! DUPLICATE ! C2H3+O2=CH2CO+OH 5.260E-01 3.010 1.777E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-02 1.820E-01 3.120E+00 1.331E+03 / ! PLOG /1.000E-01 2.070E-01 3.110E+00 1.383E+03 / ! PLOG /3.160E-01 2.710E-01 3.080E+00 1.496E+03 / ! PLOG /1.000E+00 5.260E-01 3.010E+00 1.777E+03 / ! PLOG /3.160E+00 1.370E+00 2.900E+00 2.225E+03 / ! PLOG /1.000E+01 4.190E-01 2.930E+00 2.052E+03 / ! PLOG /3.160E+01 1.190E-04 4.210E+00 2.043E+03 / ! PLOG /1.000E+02 1.300E-03 3.970E+00 3.414E+03 / ! DUPLICATE ! C2H3+O2=CH3O+CO 1.030E+011 -3.30E-01 -7.478E+02 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +8.1900000E+018 -2.6600000E+000 +3.2010000E+003 / ! PLOG /1.0000000E-001 +4.0600000E+014 -1.3200000E+000 +8.8580000E+002 / ! PLOG /3.1600000E-001 +4.3400000E+014 -1.3300000E+000 +9.0060000E+002 / ! PLOG /1.0000000E+000 +1.0300000E+011 -3.3000000E-001 -7.4780000E+002 / ! PLOG /3.1600000E+000 +1.8900000E+012 -3.0000000E+000 -8.9950000E+003 / ! PLOG /1.0000000E+001 +1.9300000E+024 -5.6300000E+000 +1.8000000E+000 / ! PLOG /3.1600000E+001 +1.1000000E+018 -2.2200000E+000 +5.1780000E+003 / ! PLOG /1.0000000E+002 +5.7900000E+032 -6.4500000E+000 +1.6810000E+004 / ! DUPLICATE ! C2H3+O2=CH3O+CO 5.77E+21 -3.54 4.772E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.2900000E+009 +1.8000000E-001 -1.7170000E+003 / ! PLOG /1.0000000E-001 +5.9900000E+011 -2.9300000E+000 -9.5640000E+003 / ! PLOG /3.1600000E-001 +2.9100000E+011 -2.9300000E+000 -1.0120000E+004 / ! PLOG /1.0000000E+000 +5.7700000E+021 -3.5400000E+000 +4.7720000E+003 / ! PLOG /3.1600000E+000 +4.9900000E+015 -1.6200000E+000 +1.8490000E+003 / ! PLOG /1.0000000E+001 +9.3300000E+016 -1.9600000E+000 +3.3240000E+003 / ! PLOG /3.1600000E+001 +1.0200000E+072 -2.0690000E+001 +1.5860000E+004 / ! PLOG /1.0000000E+002 +1.1000000E+009 +3.1000000E-001 +1.0240000E+003 / ! DUPLICATE ! !-------- C2H3+O2=CO2+CH3 7.250E+31 -6.70 1.044E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +2.3700000E+035 -7.7600000E+000 +1.2630000E+004 / ! PLOG /1.0000000E-001 +1.7300000E+035 -7.7200000E+000 +1.2520000E+004 / ! PLOG /3.1600000E-001 +4.4700000E+034 -7.5500000E+000 +1.2140000E+004 / ! PLOG /1.0000000E+000 +7.2500000E+031 -6.7000000E+000 +1.0440000E+004 / ! PLOG /3.1600000E+000 +3.6300000E+035 -7.7500000E+000 +1.2830000E+004 / ! PLOG /1.0000000E+001 +2.0900000E+035 -7.5300000E+000 +1.4050000E+004 / ! PLOG /3.1600000E+001 +3.8400000E+018 -2.4400000E+000 +5.4080000E+003 / ! PLOG /1.0000000E+002 +1.2100000E+032 -6.3200000E+000 +1.6190000E+004 / ! DUPLICATE ! C2H3+O2=CO2+CH3 5.32E+13 -1.14 4.467E+02 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +6.2700000E+013 -1.1600000E+000 +4.0630000E+002 / ! PLOG /1.0000000E-001 +6.2400000E+013 -1.1600000E+000 +4.0140000E+002 / ! PLOG /3.1600000E-001 +6.1200000E+013 -1.1600000E+000 +3.9700000E+002 / ! PLOG /1.0000000E+000 +5.3200000E+013 -1.1400000E+000 +4.4670000E+002 / ! PLOG /3.1600000E+000 +1.4500000E+014 -1.2600000E+000 +9.8770000E+002 / ! PLOG /1.0000000E+001 +5.0200000E+013 -1.1100000E+000 +1.4090000E+003 / ! PLOG /3.1600000E+001 +1.4000000E+070 -2.0110000E+001 +1.5430000E+004 / ! PLOG /1.0000000E+002 +9.2100000E+008 +2.5000000E-001 +8.5530000E+002 / ! DUPLICATE ! !-------- C2H3OO=CHCHO+OH 3.790E+46 -1.072E+01 5.190E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +3.6400000E+049 -1.2130000E+001 +6.7420000E+004 / ! PLOG /1.0000000E-001 +1.4400000E+036 -9.9200000E+000 +4.1220000E+004 / ! PLOG /3.1600000E-001 +4.1800000E+040 -1.0530000E+001 +4.3670000E+004 / ! PLOG /1.0000000E+000 +3.7900000E+046 -1.0720000E+001 +5.1900000E+004 / ! PLOG /3.1600000E+000 +1.6000000E+049 -1.1240000E+001 +5.4150000E+004 / ! PLOG /1.0000000E+001 +2.3800000E+051 -1.1640000E+001 +5.6980000E+004 / ! PLOG /3.1600000E+001 +2.0000000E+054 -1.2220000E+001 +6.1840000E+004 / ! PLOG /1.0000000E+002 +9.5400000E+195 -5.2270000E+001 +1.6350000E+005 / ! DUPLICATE ! C2H3OO=CHCHO+OH 2.330E+124 -3.677E+01 7.010E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.1700000E+056 -1.4810000E+001 +6.0700000E+004 / ! PLOG /1.0000000E-001 +2.3200000E+040 -9.3900000E+000 +5.0420000E+004 / ! PLOG /3.1600000E-001 +1.6100000E+043 -9.9900000E+000 +5.0290000E+004 / ! PLOG /1.0000000E+000 +2.3300000E+124 -3.6770000E+001 +7.0100000E+004 / ! PLOG /3.1600000E+000 +1.8800000E+103 -2.9490000E+001 +6.5410000E+004 / ! PLOG /1.0000000E+001 +5.9600000E+086 -2.3810000E+001 +6.2170000E+004 / ! PLOG /3.1600000E+001 +1.5100000E+057 -1.3940000E+001 +5.5390000E+004 / ! PLOG /1.0000000E+002 +1.7900000E+034 -6.4000000E+000 +5.0000000E+004 / ! DUPLICATE ! !-------- C2H3OO=CH2CHO+O 7.620E+81 -2.1280E+01 6.508E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +2.7000000E+180 -4.8190000E+001 +1.6930000E+005 / ! PLOG /1.0000000E-001 +3.9000000E+038 -8.6900000E+000 +4.2770000E+004 / ! PLOG /3.1600000E-001 +4.5700000E+047 -1.1210000E+001 +4.7050000E+004 / ! PLOG /1.0000000E+000 +7.6200000E+081 -2.1280000E+001 +6.5080000E+004 / ! PLOG /3.1600000E+000 +1.8600000E+068 -1.6830000E+001 +6.0680000E+004 / ! PLOG /1.0000000E+001 +2.0200000E+055 -1.2690000E+001 +5.5840000E+004 / ! PLOG /3.1600000E+001 +1.1100000E+053 -1.1790000E+001 +5.6690000E+004 / ! PLOG /1.0000000E+002 +4.3000000E+048 -1.0310000E+001 +5.6090000E+004 / ! DUPLICATE ! C2H3OO=CH2CHO+O 2.390E+33 -6.620 4.128E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.4700000E+030 -6.6400000E+000 +4.1110000E+004 / ! PLOG /1.0000000E-001 +9.6500000E-012 +5.9600000E+000 +2.2890000E+004 / ! PLOG /3.1600000E-001 +3.9500000E+022 -3.7100000E+000 +3.6270000E+004 / ! PLOG /1.0000000E+000 +2.3900000E+033 -6.6200000E+000 +4.1280000E+004 / ! PLOG /3.1600000E+000 +6.3700000E+031 -5.9600000E+000 +4.1260000E+004 / ! PLOG /1.0000000E+001 +2.1300000E+029 -5.1000000E+000 +4.0710000E+004 / ! PLOG /3.1600000E+001 +4.6600000E+027 -4.5000000E+000 +4.0530000E+004 / ! PLOG /1.0000000E+002 +5.9900000E+025 -3.8500000E+000 +4.0120000E+004 / ! DUPLICATE ! !-------- C2H3OO=CHOCHO+H 1.480E+44 -1.012E+01 4.079E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +6.4100000E+080 -2.2200000E+001 +5.1750000E+004 / ! PLOG /1.0000000E-001 +3.3100000E+065 -1.7010000E+001 +4.8090000E+004 / ! PLOG /3.1600000E-001 +5.9800000E+051 -1.2620000E+001 +4.3000000E+004 / ! PLOG /1.0000000E+000 +1.4800000E+044 -1.0120000E+001 +4.0790000E+004 / ! PLOG /3.1600000E+000 +1.2600000E+059 -1.4330000E+001 +5.1390000E+004 / ! PLOG /1.0000000E+001 +4.9300000E+026 -4.6700000E+000 +3.4320000E+004 / ! PLOG /3.1600000E+001 +2.0600000E+033 -6.3800000E+000 +3.9520000E+004 / ! PLOG /1.0000000E+002 +1.3000000E+032 -5.9200000E+000 +4.0660000E+004 / ! DUPLICATE ! C2H3OO=CHOCHO+H 1.580E+19 -2.82 2.762E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.1900000E+028 -6.0100000E+000 +2.8740000E+004 / ! PLOG /1.0000000E-001 +1.4000000E+025 -4.8000000E+000 +2.8940000E+004 / ! PLOG /3.1600000E-001 +2.9100000E+020 -3.2900000E+000 +2.7550000E+004 / ! PLOG /1.0000000E+000 +1.5800000E+019 -2.8200000E+000 +2.7620000E+004 / ! PLOG /3.1600000E+000 +1.9300000E+022 -3.5400000E+000 +2.9980000E+004 / ! PLOG /1.0000000E+001 +7.5100000E+029 -5.7500000E+000 +3.4490000E+004 / ! PLOG /3.1600000E+001 +7.1400000E+061 -1.6160000E+001 +4.3280000E+004 / ! PLOG /1.0000000E+002 +1.1400000E+019 -2.5600000E+000 +2.9670000E+004 / ! DUPLICATE ! !-------- C2H3OO=CH2CO+OH 1.510E+19 -3.61 4.306E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.1500000E+047 -1.2280000E+001 +7.5330000E+004 / ! PLOG /1.0000000E-001 +8.4300000E+009 -2.0600000E+000 +3.3720000E+004 / ! PLOG /3.1600000E-001 +6.0600000E+004 +1.7000000E-001 +3.4220000E+004 / ! PLOG /1.0000000E+000 +1.5100000E+019 -3.6100000E+000 +4.3060000E+004 / ! PLOG /3.1600000E+000 +2.1300000E+033 -7.3900000E+000 +5.1610000E+004 / ! PLOG /1.0000000E+001 +4.4400000E+036 -7.9900000E+000 +5.4680000E+004 / ! PLOG /3.1600000E+001 +1.1900000E+037 -7.8000000E+000 +5.6460000E+004 / ! PLOG /1.0000000E+002 +9.0800000E+035 -7.2100000E+000 +5.7550000E+004 / ! DUPLICATE ! C2H3OO=CH2CO+OH 3.180E+27 -7.76 3.723E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +2.3100000E+002 -7.3000000E-001 +2.5710000E+004 / ! PLOG /1.0000000E-001 +1.8300000E-023 +7.8400000E+000 +2.0190000E+004 / ! PLOG /3.1600000E-001 +3.8200000E+063 -2.0440000E+001 +4.3420000E+004 / ! PLOG /1.0000000E+000 +3.1800000E+027 -7.7600000E+000 +3.7230000E+004 / ! PLOG /3.1600000E+000 +2.3200000E-005 +3.4700000E+000 +3.1560000E+004 / ! PLOG /1.0000000E+001 +1.0600000E-001 +2.6400000E+000 +3.4160000E+004 / ! PLOG /3.1600000E+001 +5.6200000E+002 +1.7000000E+000 +3.6450000E+004 / ! PLOG /1.0000000E+002 +1.1100000E+007 +5.2000000E-001 +3.8670000E+004 / ! DUPLICATE ! !-------- C2H3OO=CH2O+HCO 8.640E+33 -6.88 3.437E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +1.6600000E+174 -5.5520000E+001 +6.0320000E+004 / ! PLOG /1.0000000E-001 +9.0300000E+066 -1.7250000E+001 +4.8120000E+004 / ! PLOG /3.1600000E-001 +1.8200000E+043 -9.8700000E+000 +3.7960000E+004 / ! PLOG /1.0000000E+000 +8.6400000E+033 -6.8800000E+000 +3.4370000E+004 / ! PLOG /3.1600000E+000 +7.2900000E+171 -4.3530000E+001 +1.9190000E+005 / ! PLOG /1.0000000E+001 +1.0300000E+032 -6.0600000E+000 +3.5500000E+004 / ! PLOG /3.1600000E+001 +1.8500000E+034 -6.5700000E+000 +3.8510000E+004 / ! PLOG /1.0000000E+002 +5.7000000E+029 -5.1900000E+000 +3.6800000E+004 / ! DUPLICATE ! C2H3OO=CH2O+HCO 1.060E+130 -3.938E+01 5.470E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +2.2700000E+035 -7.9700000E+000 +3.1280000E+004 / ! PLOG /1.0000000E-001 +2.0800000E+026 -4.9600000E+000 +2.8780000E+004 / ! PLOG /3.1600000E-001 +1.4500000E+020 -3.0800000E+000 +2.6630000E+004 / ! PLOG /1.0000000E+000 +1.0600000E+130 -3.9380000E+001 +5.4700000E+004 / ! PLOG /3.1600000E+000 +2.3500000E+034 -6.8700000E+000 +3.5700000E+004 / ! PLOG /1.0000000E+001 +2.1800000E+175 -5.3780000E+001 +6.8500000E+004 / ! PLOG /3.1600000E+001 +1.0700000E+185 -5.4220000E+001 +8.8990000E+004 / ! PLOG /1.0000000E+002 +4.6800000E+002 +1.8100000E+000 +1.8100000E+004 / ! DUPLICATE ! !-------- C2H3OO=>CH2O+H+CO 2.020E+34 -6.88 3.437E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +3.8800000E+174 -5.5520000E+001 +6.0320000E+004 / ! PLOG /1.0000000E-001 +2.1100000E+067 -1.7250000E+001 +4.8120000E+004 / ! PLOG /3.1600000E-001 +4.2600000E+043 -9.8700000E+000 +3.7960000E+004 / ! PLOG /1.0000000E+000 +2.0200000E+034 -6.8800000E+000 +3.4370000E+004 / ! PLOG /3.1600000E+000 +1.7000000E+172 -4.3530000E+001 +1.9190000E+005 / ! PLOG /1.0000000E+001 +2.4000000E+032 -6.0600000E+000 +3.5500000E+004 / ! PLOG /3.1600000E+001 +4.3200000E+034 -6.5700000E+000 +3.8510000E+004 / ! PLOG /1.0000000E+002 +1.3300000E+030 -5.1900000E+000 +3.6800000E+004 / ! DUPLICATE ! C2H3OO=>CH2O+H+CO 2.460E+130 -3.938E+01 5.470E+04 ! Goldsmith ; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.0000000E-002 +5.2900000E+035 -7.9700000E+000 +3.1280000E+004 / ! PLOG /1.0000000E-001 +4.8500000E+026 -4.9600000E+000 +2.8780000E+004 / ! PLOG /3.1600000E-001 +3.3700000E+020 -3.0800000E+000 +2.6630000E+004 / ! PLOG /1.0000000E+000 +2.4600000E+130 -3.9380000E+001 +5.4700000E+004 / ! PLOG /3.1600000E+000 +5.4900000E+034 -6.8700000E+000 +3.5700000E+004 / ! PLOG /1.0000000E+001 +5.0900000E+175 -5.3780000E+001 +6.8500000E+004 / ! PLOG /3.1600000E+001 +2.4900000E+185 -5.4220000E+001 +8.8990000E+004 / ! PLOG /1.0000000E+002 +1.0900000E+003 +1.8100000E+000 +1.8100000E+004 / ! DUPLICATE ! !-------- C2H3OO=CO+CH3O 3.830E+33 -7.2 3.510E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-002 5.200E+33 -7.920 3.132E+04 / ! PLOG /1.000E-001 1.260E+98 -27.09 6.406E+04 / ! PLOG /3.160E-001 1.800E+33 -7.270 3.376E+04 / ! PLOG /1.000E+000 3.830E+33 -7.200 3.510E+04 / ! PLOG /3.160E+000 1.280E+79 -19.61 7.487E+04 / ! PLOG /1.000E+001 4.070E+32 -6.620 3.721E+04 / ! PLOG /3.160E+001 6.860E+44 -10.04 4.703E+04 / ! PLOG /1.000E+002 1.000E-10 0.000 0.000E+00 / ! DUPLICATE ! C2H3OO=CO+CH3O 1.190E-39 13.61 -1.317E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325-3346 PLOG /1.000E-002 2.310E+129 -41.86 4.585E+04 / ! PLOG /1.000E-001 2.420E+28 -5.990 3.054E+04 / ! PLOG /3.160E-001 8.690E-50 16.63 -3.900E+03 / ! PLOG /1.000E+000 1.190E-39 13.61 -1.317E+03 / ! PLOG /3.160E+000 8.800E+86 -23.08 6.101E+04 / ! PLOG /1.000E+001 1.270E+03 1.440 1.866E+04 / ! PLOG /3.160E+001 1.970E+17 -2.230 2.859E+04 / ! PLOG /1.000E+002 3.250E+04 1.694 2.332E+04 / ! DUPLICATE ! !-------------- Additional C2H3+O2 REACTIONS ----------------------------------! C2H3+O2=C2H3OO 8.400E+31 -7.615 5201.0 ! MATMIY14 PLOG /0.0013 1.700E+33 -8.873 25665.0/ ! PLOG /0.013 1.100E+25 -6.337 14804.0/ ! PLOG /0.13 2.100E+24 -5.813 7532.0/ ! PLOG /1.0 8.400E+31 -7.615 5201.0/ ! PLOG /10. 3.400E+33 -7.362 4492.0/ ! PLOG /100. 3.100E+28 -5.286 3830.0/ ! ! C2H3+O2=CH2CHO+O 9.500E+10 0.192 48.0 ! MATMIY14 PLOG /0.0013 9.500E+10 0.192 48.0/ ! PLOG /0.013 9.500E+10 0.192 48.0/ ! PLOG /1.0 9.500E+10 0.192 48.0/ ! PLOG /10. 2.750E+11 0.067 523.0/ ! PLOG /100. 1.250E+11 0.213 780.0/ ! ! C2H3+O2=CH2O+HCO 2.000E+17 -1.863 1166.0 ! MATMIY14 PLOG /0.0013 2.000E+17 -1.863 1166.0/ ! PLOG /0.013 2.000E+17 -1.863 1166.0/ ! PLOG /1.0 2.000E+17 -1.863 1166.0/ ! PLOG /10.0 4.450E+15 -1.971 1438.0/ ! PLOG /100.0 1.000E+17 -1.716 2288.0/ ! ! C2H3+O2=CH2O+CO+H 1.100E+16 -1.354 785.0 ! MATMIY14 PLOG /0.0013 1.100E+16 -1.354 785.0/ ! PLOG /0.013 1.100E+16 -1.354 785.0/ ! PLOG /1.00 1.100E+16 -1.354 785.0/ ! PLOG /10.0 2.500E+16 -1.453 1068.0/ ! PLOG /100. 0.550E+16 -1.212 1942.0/ ! !------------------------------------------------------------------------------! !-------------------CHOCHO/CHOCO REACTIONS-------------------------------------! !------------------------------------------------------------------------------! CHOCHO+OH=>HCO+CO+H2O 6.132E+04 2.65 -4.586E+03 ! Mendes 2014; J.Phys.Chem.A 2014, 118, 12089−12104 CHOCHO(+M)=CH2O+CO (+M) 4.270E+12 0.00 50600.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov95 LOW / 8.91E+16 0.0 49200.0 / ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov95 CHOCHO(+M)=CO+CO+H2(+M) 1.072E+14 0.00 55100.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 cited SAITO:JPC 88, 1182 (1984) LOW / 2.57E+16 0.0 38400.0 / ! CHOCHO+OH=CHOCO+H2O 1.000E+13 0.00 0.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+O=CHOCO+OH 7.240E+12 0.00 1970.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+H=CH2O+HCO 1.000E+12 0.00 0.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+HO2=CHOCO+H2O2 1.700E+12 0.00 10700.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+CH3=CHOCO+CH4 1.740E+12 0.00 8440.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+O2=HCO+CO+HO2 6.300E+13 0.00 30000.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCO=HCO+CO 2.000E+07 0.00 0.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCO+O2=CO+CO+HO2 6.300E+13 0.00 30000.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov94 CHOCHO+O=HCO+CO+OH 7.240E+12 0.00 1970.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov95 CHOCHO+HO2=HCO+CO+H2O2 1.700E+12 0.00 10700.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov95 CHOCHO+CH3=HCO+CO+CH4 1.740E+12 0.00 8440.0 ! Togbe 2011; PROCI 33 (2011) 367–374 cited Marinov95 !------------------------------------------------------------------------------! !-------------------------CH3CO REACTIONS--------------------------------------! !------------------------------------------------------------------------------! CH3CO(+M)=CH3+CO(+M) 2.000E+13 0.00 1.715E+04 ! Baulch 2005 A/2.00E+13 error(+/-0.5) LOW/6.000E+15 0.00 1.407E+04/ ! error(+/-0.4) TROE/0.5 1.0E-30 1.0E+30 1.0E+30 / ! Fc(0.5 +/- 0.1) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard ! CH3CO+H=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! Baulch 1992 CH3CO+O=CH2CO+OH 5.269E+13 0.00 0.000E+00 ! Baulch 2005 (25%) error(+/-0.3) CH3CO+O=CO2+CH3 1.580E+14 0.00 0.000E+00 ! Baulch 2005 (75%) error(+/-0.3) CH3CO+O=CH2O+HCO 9.600E+06 1.83 2.200E+03 ! FRE97 CH3CO+H=CH3+HCO 8.000E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998 CH3CO+OH=CH2CO+H2O 1.200E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998 cites TSA86 CH3CO+OH=CH3+CO+OH 3.000E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998 CH3CO+HO2=CH3+CO2+OH 3.000E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998 CH3CO(+M)=CH2CO+H(+M) 9.413E+07 1.917 4.498E+04 ! Senosiain et al.; J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW / 1.516E+51 -10.270 55390.0/ ! TROE/ 0.6009 8.103E+09 6.677E+02 5.000E+09/ ! CH3CO+CH3=C2H6+CO 3.300E+13 0.00 0.000E+00 ! Lopez 2009; PROCI 32 (2009) 367–375 cited Adachi H Basco N James DGL IJCK 13:1251-1276 1981 CH3CO+CH3=CH2CO+CH4 5.300E+13 0.00 0.000E+00 ! Lopez 2009; PROCI 32 (2009) 367–375 cited Adachi H Basco N James DGL IJCK 13:1251-1276 1981 CH3CO+CH3O2=CH3+CO2+CH3O 2.400E+13 0.00 0.000E+00 ! TSA86 ! !----Providing effective constraints for developing ketene combustion !mechanisms: A detailed kinetic investigation of diacetyl flames, Sun 2019, Combustion and Flame 205 (2019) 11–21 !---------------------------------- CH3CO+HCO=CH3CHO+CO 9.000E+12 0.0 0.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 !CH3CO+CH2O=CH3CHO+HCO 1.800E+11 0.0 12900.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 CH3CO+CH3O=CH3OH+CH2CO 6.000E+12 0.0 0.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 CH3CO+CH3O=CH2O+CH3CHO 6.000E+12 0.0 0.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 CH3CO+CH3OH=CH3CHO+CH2OH 4.850E+03 3.0 12340.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 CH3CO+CH3CO=CH2CO+CH3CHO 9.000E+12 0.0 0.0 ! Sun 2019, Combustion and Flame 205 (2019) 11–21 !-----------------------------------------------------------------------------! !-------------------------CH2CHO REACTIONS------------------------------------! !-----------------------------------------------------------------------------! CH2CHO(+M)=CH2CO+H(+M) 1.430E+15 -0.1 4.560E+04 ! Senosiain et al.; J. PHYS. CHEM. A 2006, 110, 5772-5781 / Kopp 2014 LOW/6.000E+29 -3.80 4.340E+04/ ! TROE/0.985 3.930E+02 9.80E+09 5.00E+09/ ! CH2CHO(+M)=CH3+CO(+M) 2.930E+12 0.30 4.030E+04 ! Senosiain et al.; J. PHYS. CHEM. A 2006, 110, 5772-5781 / Kopp 2014 LOW/9.520E+33 -5.07 4.130E+04/ ! TROE/7.13E-17 1.150E+03 4.990E+09 1.790E+09/ ! CH2CHO+H(+M)=CH3CHO(+M) 1.000E+14 0.0 0.000E+00 ! Wang et al. 2013; Combustion and Flame 160 (2013) 1930–1938 LOW /5.200E+39 -7.297 4700.00 / ! TROE/0.55 8900.0 4350.0 7244.0 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard CH2CHO+H=CH3+HCO 5.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+H=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+O=CH2O+HCO 1.000E+14 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+OH=CH2CO+H2O 1.200E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+OH=CH2OH+HCO 3.010E+13 0.00 0.000E+00 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 CH2CHO+HO2=CH2O+HCO+OH 7.000E+12 0.00 0.000E+00 ! Marinov 1999;Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+HO2=CH3CHO+O2 3.000E+12 0.00 0.000E+00 ! Marinov 1999;Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+O2=CH2CO+HO2 2.510E+05 2.33 2.380E+04 ! J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 1.880E+05 2.37 2.373E+04/ ! PLOG/ 0.1000 1.880E+05 2.37 2.737E+04/ ! PLOG/ 1.0000 2.510E+05 2.33 2.380E+04/ ! PLOG/10.0000 7.050E+07 1.63 2.529E+04/ ! CH2CHO+O2=CH2O+CO+OH 1.200E+11 0.00 1.275E+03 ! !fit to exp data, incl. | E. Delbos, C. Fittschen, H. Hippler, N. Krasteva, M. Olzmann, B. Viskolcz, J. Phys. Chem. A 110 (2006) 3238-3245. ! C2H5+HCO=CH2CHO+CH3 6.500E+21 -2.35 6.023E+03 ! Sivaramakrishnan, Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 9.2E17 -1.2994 2505 / ! PLOG/ 0.010 1.1E18 -1.3206 2569 / ! PLOG/ 0.100 5.7E18 -1.5182 3185 / ! PLOG/ 1.000 6.5E21 -2.3515 6023 / ! PLOG/ 10.00 1.9E25 -3.2495 10576 / ! PLOG/ 100.0 6.5E22 -2.4427 12647 / ! !Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 CH2CHO+CH2-3=C2H4+HCO 5.000E+13 0.00 0.000E+00 ! JAM est / Glarborg et al. 2018; Prog. in Energy. and Comb. Sci. 67 (2018) 31-68 CH2CHO+CH=C2H3+HCO 1.000E+14 0.00 0.000E+00 ! JAM est / Glarborg et al. 2018; Prog. in Energy. and Comb. Sci. 67 (2018) 31-68 ! CH2CHO+H=CH3CO+H 9.200E+17 -1.15 8.193E+03 ! Hashemi 2020 PLOG/ 0.001 3.60E+13 0.05139 4301 / ! PLOG/ 0.01 4.60E+13 0.02101 4392 / ! PLOG/ 0.1 3.40E+14 -0.21686 5113 / ! PLOG/ 1. 9.20E+17 -1.15762 8193 / ! PLOG/ 10. 1.60E+22 -2.27331 13261 / ! PLOG/ 100. 8.10E+19 -1.50969 15534 / ! !Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 !-----------------------------------------------------------------------------! !-------------------------CH3CO2 REACTIONS------------------------------------! !-----------------------------------------------------------------------------! CH3CO2=CH3+CO2 2.200E+11 0.29 4.579E+03 ! Hashemi 2020 !Zhou, Y.Z.; Li, S.; Li, Q.S.; Zhang, S.W., J. Mol. Struct. Theochem 854 (2008) 40-45 CH3CO+HO2=CH3CO2+OH 1.000E+12 0.269 -6.875E+02 ! Zhang 2018 !------Hashemi 2021 | Acetaldehyde oxidation at elevated pressure, PROCI 38 (2020) CH3CO2+H=CH3CO2H 1.400E+12 0.490 -294 CH3CO2+H2=CH3CO2H+H 3.940E+09 1.220 9734 CH3CO2+HO2=CH3CO2H+O2 1.967E+09 1.220 8590 CH3CO2+HCO=CH3CO2H+CO 2.150E+14 -0.150 673 CH3CO2+CH2O=CH3CO2H+HCO 3.930E+09 1.220 9405 CH3CO2+CH4=CH3CO2H+CH3 7.870E+09 1.220 9752 CH3CO2+C2H6=CH3CO2H+C2H5 1.180E+10 1.220 9668 CH3CHO+CH3CO2=CH2CHO+CH3CO2H 2.540E-03 4.36 13426 DUPLICATE CH3CHO+CH3CO2=CH2CHO+CH3CO2H 3.600E-11 6.20 7351 DUPLICATE CH3CHO+CH3CO2=CH3CO+CH3CO2H 1.920E+00 3.64 5642 DUPLICATE CH3CHO+CH3CO2=CH3CO+CH3CO2H 9.810E-04 4.32 2636 DUPLICATE !----------------------------------------------------------------------------! !-------------CH3CO2H (Acetic acid)------------------------------------------! !----------------------------------------------------------------------------! CH3CO2H=CH4+CO2 3.180E+11 0.0 5.6953E+04 ! PLOG/1.0 3.18E11 0.0 56953.0/ ! PLOG/6.0 3.51E12 0.0 62218.0/ ! ! A. Elwardany, E.F. Nasir, Et. Es-sebbar, A. Farooq, Proceedings of the Combustion Institute, Volume 35, Issue 1, 2015, Pages 429-436 ! CH3C(O)OH=CH4+CO2 5.75E12 0.0 70500 ! Mackie, J.C.; Doolan, K.R., Int. J. Chem. Kinet., 16 (1984) !------ ------ ------ ! CH3CO2H=CH2CO+H2O 7.900E+11 0.00 5.7702E+04 ! PLOG/1.0 7.90E11 0.0 57702.0/ ! PLOG/6.0 6.34E12 0.0 62218.0/ ! ! A. Elwardany, E.F. Nasir, Et. Es-sebbar, A. Farooq, Proceedings of the Combustion Institute, Volume 35, Issue 1, 2015, Pages 429-436 ! !------ ------ ------ ! CH3CO2H+H=CH3CO+H2O 6.610E+04 2.970 33458 ! RMG Rule: RMG-Py group additivity !------ ------ ------ ! CH3CO2H+OH=>CH3+CO2+H2O 1.469E+10 0.000 -2039.5 ! Huang, Dransfield, Anderson, J. Phys. Chem. A 2010, 114, 11538-11544 !----------------------------------------------------------------------------! !-------------------------CH3CO3 REACTIONS-----------------------------------! !----------------------------------------------------------------------------! CH3CO+O2<=>CH3CO3 5.790E+61 -16.07 1.340E+04 ! J. Lee, C. Chen, J.W. Bozzelli,. The Journal of Physical Chemistry A 31 (2002) 7155-7170. PLOG /1.00E-02 9.04E+72 -2.057E+01 1.354E+04 / ! PLOG /1.00E-01 3.41E+69 -1.890E+01 1.440E+04 / ! PLOG /1.00E+00 5.79E+61 -1.607E+01 1.340E+04 / ! PLOG /1.00E+01 5.07E+52 -1.296E+01 1.156E+04 / ! ! CH3CO+O2=CH2CO+HO2 3.6E10 0.544 3721.0 ! PLOG /0.1 1.3E08 1.986 228.0 / ! PLOG /1.0 3.6E10 0.544 3721.0 / ! PLOG /10 7.7E13 -0.335 7510.0 / ! !J.W. Allen, C.F. Goldsmith, W.H. Green, Phys. Chem. Chem. Phys., 2012, 14, 1131–1155 !fitted from figure ! CH3CO3=CH2CO+HO2 9.6E64 -17.700 49000.0 ! PLOG/ 0.1 1.3E90 -26.391 57898.0 / ! PLOG/ 1.0 9.6E64 -17.700 49000.0 / ! PLOG/ 10. 3.7E69 -18.400 52900.0 / ! DUPLICATE CH3CO3=CH2CO+HO2 1.6E54 -14.800 43000.0 ! PLOG/ 0.1 1.1E52 -14.563 42301.0 / ! PLOG/ 1.0 1.6E54 -14.800 43000.0 / ! PLOG/ 10. 4.9E55 -14.600 44900.0 / ! DUPLICATE !!Carr et al., J. Phys. Chem. A 2011, 115,1069-1085 ! CH3CO3<=>CH2COO2H 2.890E+29 -5.55 3.111E+04 ! J. Lee, C. Chen, J.W. Bozzelli, The Journal of Physical Chemistry A 31 (2002) 7155-7170. PLOG/ 1.00E-002 3.030E+39 -9.08 3.273E+04/ ! Tao et al., Combustion and Flame 196 (2018) 337–350 PLOG/ 1.00E-001 1.170E+35 -7.46 3.225E+04/ ! PLOG/ 1.00E+000 2.890E+29 -5.55 3.111E+04/ ! PLOG/ 1.00E+001 4.440E+23 -3.62 2.968E+04/ ! ! CH3CO+O2=CH2COO2H 1.6E52 -14.200 9960 ! (Hydroperoxylvinoxy, CH2C(=O)OOH) PLOG/ 0.1 2.7E45 -12.494 6558 / ! PLOG/ 1.0 1.6E52 -14.200 9960 / ! PLOG/ 10. 3.3E75 -21.100 21400 / ! DUPLICATE CH3CO+O2=CH2COO2H 3.6E26 -6.340 1210 ! (Hydroperoxylvinoxy, CH2C(=O)OOH) PLOG/ 0.1 3.6E-16 6.1808 -12804 / ! PLOG/ 1.0 3.6E26 -6.340 1210 / ! PLOG/ 10. 1.7E38 -9.470 6610 / ! DUPLICATE !!Carr et al., J. Phys. Chem. A 2011, 115,1069-1085 !! ------ ------ ------ ! CH2COO2H=>CH2O+CO+OH 4.8E52 -13.000 32200 ! PLOG/ 0.1 1.5E59 -15.477 33026 / ! PLOG/ 1.0 4.8E52 -13.000 32200 / ! PLOG/ 10. 6.3E75 -19.800 43400 / ! DUPLICATE CH2COO2H=>CH2O+CO+OH 1.4E38 -12.900 12900 ! PLOG/ 0.1 5.7E17 -2.6999 19660 / ! PLOG/ 1.0 1.4E38 -12.900 12900 / ! PLOG/ 10. 4.7E37 -8.120 27900 / ! DUPLICATE !!Carr et al., J. Phys. Chem. A 2011, 115,1069-1085 !! ------ ------ ------ ! CH2COO2H=CH2CO+HO2 8.0E53 -15.000 41800 ! PLOG/ 0.1 3.3E49 -14.360 39228 / PLOG/ 1.0 8.0E53 -15.000 41800 / PLOG/ 10. 2.8E59 -16.00 45800 / DUPLICATE CH2COO2H=CH2CO+HO2 1.8E36 -10.900 30800 ! PLOG/ 0.1 6.3E29 -9.3128 28456 / PLOG/ 1.0 1.8E36 -10.900 30800 / PLOG/ 10. 1.9E40 -11.100 35400 / DUPLICATE !!Carr et al., J. Phys. Chem. A 2011, 115,1069-1085 ! !!Zhang, Ye, Li, Zhang, Cao, Yang, Zhou, Huang, Qi; Combust Flame, 2018 CH2COO2H+O2=O2CH2COO2H 5.790E+61 -16.07 1.340E+04 ! CH2COO2H = QCH2CO3H, O2CH2COO2H = O2QCH2CO3H O2CH2COO2H=HO2COCHO+OH 7.000E+11 0.00 2.460E+04 ! 7.00E+11 | HO2COCHO = KHO2COCHO HO2COCHO=OCOCHO+OH 5.010E+14 0.00 4.015E+04 ! OCOCHO=HCO+CO2 4.400E+15 0.00 1.050E+04 ! CH3CO3+H=CH3CO2+OH 1.000E+14 0.00 0.000E+00 ! Hashemi 2020 CH3CO3+O=>CH3+CO2+O2 5.000E+12 0.00 0.000E+00 ! Zhang 2018 ! A. Miyoshi, H. Matsui, N. Washida, J. Phys. Chem. 1989, 93, 5813-5818. ! CH3CO3+O=>CH3O+CO+O2 1.500E+13 0.00 0.000E+00 ! Zhang 2018 ! A. Miyoshi, H. Matsui, N. Washida, J. Phys. Chem. 1989, 93, 5813-5818. ! est !!------ ------ ------ ! CH3CO3+OH=CH3CO2+HO2 4.000E+11 0.600 0.000E+00 ! ! est ch3oo+oh CH3CO3+HO2=>CH3CO2+OH+O2 1.900E+11 0.000 -1.950E+03 ! 1.900E+11 |important in onset of fuel decomposition at low temperature !C.B.M. Gross, T.J. Dillon, G. Schuster, J. Lelieveld, J. N. Crowley, J. Phys. Chem. A 2014, 118, 974-985. !R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! α(R5c) = 0.61+/-0.09, CH3CO3+HO2=CH3CO2+OH+O2; α(R5b) = 0.16+/-0.08, CH3CO3+HO2=CH3CO2H+O3, α(R5c) = 0.23+/-0.12, Groß et al. 2014 ! α(R5a) : α(R5b) : α(R5c) = 0.41 : 0.15 : 0.44 , Atkinson et al. 2006 CH3CO3+HO2=CH3CO3H+O2 1.200E+11 0.000 -1.950E+03 ! 1.200E+11 | important in onset of fuel decomposition at low temperature !C.B.M. Gross, T.J. Dillon, G. Schuster, J. Lelieveld, J. N. Crowley, J. Phys. Chem. A 2014, 118, 974-985. !R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 !CH3C(O)OO+HO2=CH3C(O)OOH+O2 3.070E+11 0.00 -1.838E+03 ! Tomas, Villenave, Lesclaux, J. Phys. Chem. A 105 (2001) 3505-3514 !Winiberg et al., Atmos. Chem. Phys., 16, 4023–4042, 2016 !CH3C(O)O2 + HO2 = CH3C(O)OOH + O2 (Reaction R5a), CH3C(O)OH + O3 (Reaction R5b), CH3 + CO2 + OH + O2 (Reaction R5c) ! α5a = 0.37 +/- 0.1, α5b = 0.12 +/- 0.04 and α5c = 0.51 +/- 0.12 ktotal = [ A = 3.131E+11; n = 0.0; Ea = 1948 ], Winiberg et al. 2016 ! CH3CO3+H2O2=HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 ! CURRAN (IC8_2E) CH3CO3+CH2O=HCO+CH3CO3H 1.990E+12 0.00 1.167E+04 ! CURRAN (IC8_2E) CH3CO3+CH4=CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 ! CURRAN (IC8_2E) CH3CO3+C2H4=C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 ! CURRAN (IC8_2E) CH3CO3+C2H6=C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 ! CURRAN (IC8_2E) ! CH3CHO+CH3CO3=CH2CHO+CH3CO3H 2.540E-03 4.3574 13426 ! 2.54E-03 | Zhang 2018 DUPLICATE CH3CHO+CH3CO3=CH2CHO+CH3CO3H 3.600E-11 6.20 7350.8 ! 3.60E-11 | Zhang 2018 DUPLICATE ! CH3CHO+CH3CO3=CH3CO+CH3CO3H 1.915E+00 3.6426 5.641E+03 ! 1.915E+00 | Zhang 2018 DUPLICATE CH3CHO+CH3CO3=CH3CO+CH3CO3H 9.810E-04 4.3201 2.636E+03 ! 9.810E-04 | Zhang 2018 DUPLICATE ! CH3CO3+CH3O2=>CH3CO2+CH3O+O2 1.100E+11 0.00 -1.000E+03 ! 1.1E12 | very sensitive for CH3CHO oxidation in JSR ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! CH3C(O)OO+CH3OO=CH3C(O)O+CH3O+O2 1.08E15 0.0 3577 ! Wallington, T.J.; Dagaut, P.; Kurylo, M.J., Chem. Rev. 92 (1992) 667-710 ! CH3CO3+CH3O2=>CH3CO2H+CH2O+O2 1.200E+10 0.00 -1.000E+03 ! 1.2E11 | very sensitive for CH3CHO oxidation in JSR ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 !! CH3C(O)OO+CH3OO=CH3C(O)OH+CH2O+O2 2.47E09 0.0 -4173 ! Wallington, T.J.; Dagaut, P.; Kurylo, M.J., Chem. Rev. 92 (1992) 667-710 ! CH3CO3+CH3CO3=>CH3CO2+CH3CO2+O2 8.510E+10 0.00 2.480E+02 ! 8.510E+10 | Zhang 2018 | 1st used !Lee et al., J. Phys. Chem. A 2002, 106, 7155-7170, [ 1 Torr, 298-2000K ] !--------------------------------------------------------------------------------! !Thermochemical and Kinetic Analysis of the Formyl Methyl Radical + O2 Reaction System !J. Lee, and J.W. Bozzelli. J. Phys. Chem. A, 2003, 107 (19), 3778-3791 !Acetaldehyde oxidation at low and intermediate temperatures: An experimental and kinetic modeling investigation !Zhang et al., Combustion and Flame 191 (2018) 431–441 !-----------------------CH2CHO+O2 reaction channel low temperature---------------! 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<=>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/ ! !------------------------------------------------------------------------------! !-------------------------CH3CO3H REACTIONS------------------------------------! !------------------------------------------------------------------------------! CH3CO3H=CH3CO2+OH 5.010E+14 0.00 4.015E+04 ! CURRAN (IC8_2E) !Sahetchian, K.A.; Rigny, R.; Tardieu de Maleissye, J.; Batt, L.; Anwar Khan, M.; Mathews, S., Proc. Combust. Inst. 24, 637-643, 1992. CH3CO3H=CH2O+CO+H2O 1.070E+14 0.00 5.010E+04 ! Hashemi 2020 !Chuchani, G.; Martin, I.; Rotinov, A.; Dominguez, R.M., J. Phys. Org. Chem. 6, 54-58, 1993. ! ------ ------ ------ ! CH3CO3H+H=CH3CO3+H2 5.400E+10 0.00 1.860E+03 ! Hashemi 2020 | Zhang 2018 ! est ch3ooh+h ! ------ ------ ------ ! CH3CO3H+O=CH3CO3+OH 8.700E+12 0.00 4.750E+03 ! Hashemi 2020 | Zhang 2018 ! est ch3ooh+o ! ------ ------ ------ ! CH3CO3H+OH=CH3CO3+H2O 8.611E-20 9.87 -6.534E+03 ! Berasategui et al., Atmos. Chem. Phys., 20, 13541–13555, 2020 CH3CO3H+OH=CH2COO2H+H2O 5.811E-23 11.10 -5.964E+03 ! Berasategui et al., Atmos. Chem. Phys., 20, 13541–13555, 2020 ! uncertainty factor 2 - 3 ! CH3CO3H+CH3O2=CH3CO3+CH3O2H 9.200E-02 3.96 1.264E+04 ! Hashemi 2020 | Zhang 2018 !RMG estimation: H_Abstraction (RMG-Py rate rules) !------------------------------------------------------------------------------! !--------------------------C2H4 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! C2H4(+M)=H2+H2CC(+M) 8.000E+12 0.44 8.877E+04 ! Kopp 2014; Journal of propulsion and power Vol. 30, No. 3, May–June 2014 LOW /7.000E+50 -9.31 9.986E+04 / ! TROE /0.7345 1.80E+02 1.035E+03 5.417E+003 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard C2H3+H(+M)=C2H4(+M) 6.080E+12 0.27 2.800E+02 ! Wang 1997; Combustion and Flame 110:173-221 (1997) / Kopp 2014 and Aramco 2.0 cites GRI 3.0 LOW/1.400E+30 -3.860 3320.0/ ! TROE/ 7.820E-01 2.075E+02 2.663E+03 6.095E+03/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard C2H4+H=C2H3+H2 1.000E+02 3.62 1.127E+04 ! Baulch 2005 A/2.340E+02 error (+/-0.4), 400-2000 K C2H4+O=CH3+HCO 6.130E+06 1.88 1.827E+02 ! Baulch 2005 A/8.130E+06 (65%)error(+/-0.1) C2H4+O=CH2CHO+H 4.742E+06 1.88 1.827E+02 ! Baulch 2005 A/4.742E+06 (30%) C2H4+O=CH2CO+H2 6.775E+05 1.88 1.827E+02 ! Baulch 2005 A/6.800E+05 (5%) CH2-1+CH3=C2H4+H 2.000E+13 0.00 0.000E+00 ! Aramco 2.0/ Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 C2H4+C2H4=C2H3+C2H5 4.820E+14 0.00 7.153E+04 ! TSA86 C2H4+CH=C3H4+H 3.000E+13 0.00 0.000E+00 ! Wang 1998 C2H4+CH=C3H4P+H 3.000E+13 0.00 0.000E+00 ! Wang 1998 C2H4+CH3=C2H3+CH4 6.020E+07 1.56 1.665E+04 ! Baulch 2005 error (+/-0.5 ) 650-2800K] C2H4+HO2=C2H3+H2O2 1.020E+01 3.794 2.158E+04 ! Guo et al., J. Phys. Chem. A 2015, 119, 3161−3170 C2H4+CH2-1=C2H4+CH2-3 1.132E+13 0.00 -5.566E+02 ! Baulch 2005 error (+/-0.2) 210-1000 K C2H4+O2=C2H3+HO2 4.220E+13 0.00 6.080E+04 ! TSA86 !------------------------------------------------------------------------------! ! Additional reaction to connect olefins and aldehydes at low temperature ! !------------------------------------------------------------------------------! C2H4+HO2=CH3CHO+OH 2.200E+12 0.00 1.720E+04 ! Miller,CEC 94,PRD JAM !------------------------C2H4+OH REACTIONS-------------------------------------! C2H4+OH=C2H3+H2O 4.600E-01 4.20 -8.600E+02! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ! C2H4+OH=CH3+CH2O 1.800E+05 1.68 2061.0 ! Senosiain JP Klippenstein SJ Miller JA, JPCA 110:6960-6970 2006 PLOG /0.01 5.400E+00 2.92 -1733.0/ ! PLOG /0.025 3.200E+01 2.71 -1172.0/ ! PLOG /0.1 5.600E+02 2.36 -181.0/ ! PLOG /1. 1.800E+05 1.68 2061.0/ ! PLOG /10. 2.400E+09 0.56 6007.0/ ! PLOG /100. 2.800E+13 -0.50 11455.0/ ! ! ! C2H4+OH=CH3CHO+H 2.400E-02 3.91 1723.0 ! Senosiain JP Klippenstein SJ Miller JA, JPCA 110:6960-6970 2006 PLOG /0.01 2.400E-07 5.30 -2051.0/ ! PLOG /0.025 8.700E-05 4.57 -618.0/ ! PLOG /0.1 4.000E-01 3.54 1882.0/ ! PLOG /1. 2.400E-02 3.91 1723.0/ ! PLOG /10. 8.300E+08 1.01 10507.0/ ! PLOG /100. 6.800E+09 0.81 13867.0/ ! ! ! C2H4+OH=CH2CHOH+H 3.200E+05 2.19 5256.0 ! Senosiain JP Klippenstein SJ Miller JA, JPCA 110:6960-6970 2006 PLOG /0.01 1.000E+04 2.60 4121.0/ ! PLOG /0.025 1.100E+04 2.60 4129.0/ ! PLOG /0.1 1.500E+04 2.56 4238.0/ ! PLOG /1. 3.200E+05 2.19 5256.0/ ! PLOG /10. 1.900E+08 1.43 7829.0/ ! PLOG /100. 8.600E+10 0.75 11491.0/ ! !-------------------------------------------------------------------------------! !------------------------CH3CHO REACTIONS---------------------------------------! !-------------------------------------------------------------------------------! CH3CHO(+M)=CH3+HCO(+M) 2.450E+22 -1.74 8.635E+04 ! Sivaramakrishnan 2010; J. Phys. Chem. A 2010, 114, 755–764 LOW/1.030E+59 -11.30 9.591E+04/ ! TROE/2.490E-03 7.181E+02 6.089E+00 3.780E+03/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard ! CH3CHO=CH2CO+H2 8.5E44 -9.770 90905 ! PLOG/ 5.0E-02 4.0E44 -10.070 87428/ ! PLOG/ 1.0E-01 7.4E44 -10.050 88422/ ! PLOG/ 1.0E+00 8.5E44 -9.770 90905/ ! PLOG/ 1.0E+01 2.2E45 -9.550 94879/ ! !Sivaramakrishnan, R.; Michael, J.V.; Klippenstein, S.J. J Phys Chem A 114, 755-764 (2010). !R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! CH3CHO+H=CH3CO+H2 2.812E+10 0.90 2.663E+03 ! 2.812E+10 | Sivaramakrishnan 2010; J. Phys. Chem. A 114 (2010) 755-764 | Zhang 2018 CH3CHO+H=CH2CHO+H2 3.644E+05 2.59 5.523E+03 ! 3.644E+05 | Sivaramakrishnan 2010; J. Phys. Chem. A 114 (2010) 755-764 | Zhang 2018 ! CH3CHO+O=CH3CO+OH 5.000E+12 0.00 1.815E+03 ! Baulch 2005 A/5.000E+12 error (+/-0.1-0.5) CH3CHO+O=CH2CHO+OH 8.000E+11 0.00 1.815E+03 ! Baulch 2005 A/8.000E+11 error (+/-0.1-0.5) ! CH3CHO+OH=CH3CO+H2O 2.566E+12 0.00 -6.932E+02 ! Liu 2020 CH3CHO+OH=>CH3+CO+H2O 2.538E+11 0.00 -6.932E+02 ! CH3CHO+OH=CH2CHO+H2O 8.551E+13 0.00 5.231E+03 ! Liu 2020 !Dapeng Liu, Binod Raj Giri, Aamir Farooq. PROCI 38 (2020) https://doi.org/10.1016/j.proci.2020.07.048, !High temperature branching ratio of acetaldehyde +OH reaction !Using results of Liu et al., including prompt dissociation of CH3CO (9% to CH3+CO) following !Howes, Neil UM, et al., Physical Chemistry Chemical Physics 18.38 (2016): 26423-26433. ! CH3CHO+HO2=CH3CO+H2O2 4.094E+04 2.50 1.020E+04 ! 4.094E+04 | Baulch 2005 A/4.094E+04 error (+/-0.4-0.7) CH3CHO+HO2=CH2CHO+H2O2 1.000E+12 0.00 1.400E+04 ! Yasunaga 2008; Inc. Int J Chem Kinet 40: 73–102, 2008 ! CH3CHO+CH3=CH3CO+CH4 7.105E+00 3.252 1.910E+03 ! Zokaie 2020 CH3CHO+CH3=CH2CHO+CH4 1.830E-10 6.379 2.465E+03 ! Zokaie 2020 !Mechanism and kinetics of the reaction CH3 + CH3CHO: Ab initio semiclassical transition state theory study !Meymanat Zokaie, S. Rasoul Hashemi, Vahid Saheb,Int J Quantum Chem. 2020;e26468, https://doi.org/10.1002/qua.26468 CH3CHO+O2=CH3CO+HO2 1.200E+05 2.50 3.755E+04 ! Hashemi 2020 !Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH3CHO(+M)=CH4+CO(+M) 2.720E+21 -1.74 8.635E+04 ! Sivaramakrishnan 2010; J. Phys. Chem. A 2010, 114, 755–764 LOW/1.144E+58 -11.300 9.591E+04/ ! TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard ! CH3CHO+CH2-3=CH3CO+CH3 2.500E+12 0.00 3.803E+03 ! Warnatz 2006 CH3CHO+HCO=CH3CO+CH2O 7.800E+13 0.00 8.440E+03 ! Daguat 1995; Combusr. Sci. and Tech., 1995. Vol. 107,pp. 301-316 ! CH3CHO+CH3O=CH3CO+CH3OH 1.690E+05 2.0438 2.353E+03 ! Zhang 2018, Combustion and Flame 191 (2018) 431–441 DUPLICATE CH3CHO+CH3O=CH3CO+CH3OH 9.620E+03 2.5005 1.589E+02 ! DUPLICATE ! CH3CHO+CH3O=CH2CHO+CH3OH 2.650E+01 3.4519 5.873E+03 ! Zhang 2018, Combustion and Flame 191 (2018) 431–441 DUPLICATE CH3CHO+CH3O=CH2CHO+CH3OH 5.640E-06 4.93 6.277E+02 ! DUPLICATE ! CH3CHO+CH3O2=CH3CO+CH3O2H 3.220E-01 3.94 9.503E+03 ! Zhang 2018, Combustion and Flame 191 (2018) 431–441 DUPLICATE CH3CHO+CH3O2=CH3CO+CH3O2H 4.990E-06 4.98 5.268E+03 ! DUPLICATE !Zhang, Ye, Li, Zhang, Cao, Yang, Zhou, Huang, Qi; Combust Flame, 2018 CH3CHO+CH3O2=CH2CHO+CH3O2H 8.230E-03 4.28 1.6817E+04 ! Zhang 2018, Combustion and Flame 191 (2018) 431–441 DUPLICATE CH3CHO+CH3O2=CH2CHO+CH3O2H 7.080E-09 5.66 1.1699E+04 ! DUPLICATE !Zhang, Ye, Li, Zhang, Cao, Yang, Zhou, Huang, Qi; Combust Flame, 2018 !-------------------------- CH3CHO+C2H5O2=CH3CO+C2H5O2H 3.220E-01 3.94 9.503E+03 ! DUPLICATE CH3CHO+C2H5O2=CH3CO+C2H5O2H 4.990E-06 4.98 5.268E+03 ! DUPLICATE !est CH3CHO+CH3O2=CH3CO+CH3OOH CH3CHO+C2H5O2=CH2CHO+C2H5O2H 8.230E-03 4.28 1.6817E+04 ! DUPLICATE CH3CHO+C2H5O2=CH2CHO+C2H5O2H 7.080E-09 5.66 1.1699E+04 ! DUPLICATE ! est CH3CHO+CH3O2=CH2CHO+CH3OOH ! !Revisiting the chemical kinetics of CH3 + O2 and its impact on !methane ignition, F. Zhang et al., Combustion and Flame 200 (2019) 125–134, https://doi.org/10.1016/j.combustflame.2018.11.014 CH3O2=CH2O+OH 4.45E+24 -6.39 3.333E+04 ! Zhang et al., Combustion and Flame 200 (2019) 125–134 PLOG /0.01 6.33E+27 -7.76 3.271E+04 / ! PLOG /0.10 5.07E+26 -7.27 3.297E+04 / ! PLOG /1.0 4.45E+24 -6.39 3.333E+04 / ! PLOG /10.0 8.79E+20 -4.86 3.377E+04 / ! PLOG /100.0 4.31E+19 -3.86 3.627E+04 / ! ! CH3O2=CH3O+O 7.74E-19 5.15 4.090E+04 ! Zhang et al., Combustion and Flame 200 (2019) 125–134 PLOG /0.01 1.45E+00 0.00 4.936E+04 / ! PLOG /0.10 8.62E+51 -15.12 7.987E+04 / ! PLOG /1.0 7.74E-19 5.15 4.090E+04 / ! PLOG /10.0 8.79E-34 9.32 3.161E+04 / ! PLOG /100.0 4.82E-166 47.49 -4.995E+04 / ! ! C2H5O2+OH=C2H5O+HO2 5.110E+15 -0.81 0.000E+00 ! Shrestha est CH3O2+OH=CH3O+HO2 pw CH3+OH=H2+HCOH 6.500E+11 0.11 9.320E+02 ! PLOG / 0.001316 1.200E+09 0.83024 -2323 / PLOG / 0.013158 6.400E+09 0.63305 -1701 / PLOG / 0.131579 8.000E+10 0.33964 -565 / PLOG / 1.315789 6.500E+11 0.11155 932 / PLOG / 13.157895 2.100E+11 0.29509 2200 / PLOG / 131.578947 9.400E+07 1.28631 2424 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! cis and trans products are combined as HCOH ! <<===== HCOH =====>> HCOH=CO+H2 6.560E+13 0.00 4.946E+04 ! Xiong et al., Combust. Flame 161 (2014) 885-897 HCOH=CH2O 5.150E+13 0.00 3.210E+04 ! Xiong et al., Combust. Flame 161 (2014) 885-897 HCOH+H=CH2O+H 1.000E+14 0.00 0.000E+00 ! est HCOH+H=HCO+H2 2.000E+13 0.00 0.000E+00 ! est HCOH+H=H+CO+H2 1.000E+13 0.00 0.000E+00 ! est HCOH+O=CO2+2H 3.000E+13 0.00 0.000E+00 ! est HCOH+OH=HCO+H2O 2.000E+13 0.00 0.000E+00 ! est HCOH+OH=H+CO+H2O 1.000E+13 0.00 0.000E+00 ! est ! !-------------------------------------------------------------------------------! !------------------CH2CHOH REACTIONS (vinyl alcohol)/Ethenol--------------------! = C2H3OH !-------------------------------------------------------------------------------! CH2CHOH+H=CH2CHO+H2 1.170E-02 4.28 3.279E+00 ! ! Sivaramakrishnan, Michael, Harding, Klippenstein, J. Phys. Chem. A 2015, 119, 7724-7733 CH2CHOH+O=CH2CHO+OH 1.600E+07 2.00 4.400E+03 ! Hashemi 2020 !est CH3CH2OH+O=CH3CH2O+OH CH2CHOH+O=CH2OH+HCO 6.200E+13 0.00 6.855E+03 ! Hashemi 2020 DUPLICATE CH2CHOH+O=CH2OH+HCO 3.900E+12 0.00 1.494E+03 ! DUPLICATE ! CH2CHOH+OH=CH2CHO+H2O 1.000E+13 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+HO2=CH2CHO+H2O2 1.600E+12 0.00 1.629E+04 ! Hashemi 2020 !M Altarawneh AH Al-Muhtaseb BZ Dlugogorski EM Kennedy JC Mackie J Comput Chem 32: 1725-1733, 2011 CH2CHOH+CH3=CH2CHO+CH4 5.000E+12 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+H=CH3CHO+H 4.1840E+17 -0.957 8.743E+03 ! Hashemi 2020 PLOG/ 1.00E-02 1.6400E+12 0.506 3394.0/ PLOG/ 5.00E-02 5.8600E+13 0.078 4715.0/ PLOG/ 1.00E-01 3.8480E+14 -0.145 5464.0/ PLOG/ 1.00E+00 4.1840E+17 -0.957 8743.0/ PLOG/ 1.00E+01 1.6400E+20 -1.610 12916.0/ PLOG/ 1.00E+02 2.0850E+18 -1.010 15264.0/ ! Sivaramakrishnan, Michael, Harding, Klippenstein, J. Phys. Chem. A 2015, 119, 7724-7733 CH2CHOH+H=CH3+CH2O 1.235E+16 -0.87 8.745E+03 ! Hashemi 2020 PLOG/ 1.00E-02 5.1550E+10 0.587 3475.0/ PLOG/ 5.00E-02 1.8160E+12 0.161 4783.0/ PLOG/ 1.00E-01 1.1710E+13 -0.060 5518.0/ PLOG/ 1.00E+00 1.2350E+16 -0.870 8745.0/ PLOG/ 1.00E+01 4.2120E+19 -1.789 13581.0/ PLOG/ 1.00E+02 1.1820E+17 -1.000 15302.0/ ! Sivaramakrishnan, Michael, Harding, Klippenstein, J. Phys. Chem. A 2015, 119, 7724-7733 ! CH2CHOH+OH=C2H2OH+H2O 1.300E-01 4.20 -8.600E+02 ! Hashemi 2020 est C2H4+OH ! CH2CHOH+O2=CH2CHO+HO2 5.310E+11 0.21 3.983E+04 ! Aramco 2.0/ Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 CH2CHOH+CH3O2=CH2CHO+CH3O2H 3.400E+03 2.50 8.922E+03 ! Aramco 2.0/ Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 CH2CHOH+HO2=CH3CHO+HO2 1.490E+05 1.67 6.810E+03 ! Aramco 2.0/ Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 !G. da Silva, J.W. Bozzelli, Chem. Phys. Lett. 483 (2009) 25-29 ! CH3CHO=CH2CHOH 1.100E+46 -9.76 8.196E+04 ! PLOG/ 5.00E-02 7.3E45 -10.04 78785/ ! PLOG/ 1.00E-01 2.9E45 -9.860 78884/ ! PLOG/ 1.00E+00 1.1E46 -9.760 81964/ ! PLOG/ 1.00E+01 2.8E45 -9.350 84645/ ! !R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. CH2CHOH+H=C2H2OH+H2 3.710E+07 2.016 1.430E+04 ! Hashemi 2020 !Sivaramakrishnan, Michael, Harding, Klippenstein, J. Phys. Chem. A 2015, 119, 7724-7733 !-------------------------------------------------------------------------------! !---------------------------C2H5 REACTIONS--------------------------------------! !-------------------------------------------------------------------------------! C2H4+H(+M)=C2H5(+M) 1.367E+09 1.463 1.355E+03 ! Miller and Klippenstein; Phy. Chem. Chem. Phy. 2004, 6, 1192-1202 LOW/ 1.419E+39 -6.642 5.769E+03 / ! A/2.027E+39) error(+/-20%) 300-2000K TROE/ -0.569 299.0 -9147.0 152.4/ ! M=He (bath gas) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5+H=C2H4+H2 3.215E+13 0.00 0.000E+00 ! Baulch 2005 A/4.215E+13 error(+/-0.3-0.8) C2H5+OH=C2H4+H2O 7.900E+22 -2.98 3.863E+03 ! Labbe et al., Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 1.3E19 -1.960 273.0 / ! PLOG/ 0.010 1.2E19 -1.9533 239.0 / ! PLOG/ 0.100 4.1E19 -2.1007 625.0 / ! PLOG/ 1.000 7.9E22 -2.9892 3863.0 / ! PLOG/ 10.00 2.8E24 -3.3287 7749.0 / ! PLOG/ 100.0 4.7E18 -1.5805 7999.0 / ! C2H5+OH=CH3+CH2OH 6.500E+21 -2.3515 6.023E+03 ! Labbe et al., Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 9.2E17 -1.2994 2505.0 / ! PLOG/ 0.010 1.1E18 -1.3206 2569.0 / ! PLOG/ 0.100 5.7E18 -1.5182 3185.0 / ! PLOG/ 1.000 6.5E21 -2.3515 6023.0 / ! PLOG/ 10.00 1.9E25 -3.2495 10576.0 / ! PLOG/ 100.0 6.5E22 -2.4427 12647.0 / ! C2H5+O=CH3CHO+H 5.300E+13 0.00 0.000E+00 ! Baulch 2005 A/5.300E+13 error(+/-0.1) C2H5+O=CH2O+CH3 3.974E+13 0.00 0.000E+00 ! Baulch 2005 A/3.974E+13 error(+/-0.1) C2H5+O=C2H4+OH 2.649E+13 0.00 0.000E+00 ! Baulch 2005 A/2.649E+13 error(+/-0.1) C2H5+HO2=C2H5O+OH 5.000E+13 0.00 0.000E+00 ! Tsang 1986 also used by Ludwig, JPCA 110:3330-3337 2006 CH3+CH3=C2H5+H 3.000E+13 0.00 1.606E+04 ! Baulch 2005 A/5.421E+13 error(+/-0.3) C2H5+CH3=CH4+C2H4 7.500E+11 0.00 0.000E+00 ! Baulch 2005 A/9.033E+11 error(+/-0.4-0.7) C2H5+C2H5=C2H4+C2H6 1.400E+12 0.00 0.000E+00 ! Baulch 2005 A/1.400E+12 error(+/-0.3) C2H5+O2=CH3CHO+OH 6.8030E-02 3.57 2.643E+03 ! John D. DeSain et al., J. Phys. Chem. A 2003, 107, 4415-4427 PLOG / 4.000E-02 4.9080E-06 4.760 2.543E+02 / ! PLOG / 1.000E+00 6.8030E-02 3.570 2.643E+03 / ! PLOG / 1.000E+01 8.2650E+02 2.410 5.285E+03 / ! C2H5+O2(+M)=C2H4+HO2(+M) 6.900E-12 6.53 -8.340E+02 ! Miller & Klippenstein, Int J Chem Kinet 33: 654–668, 2001 LOW /1.409E+07 1.09 -1975/ ! 298-2000K TROE /0.45 1.0E-30 1.0E30 1.0E30/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5+O=>CO+CH4+H 6.625E+12 0.00 0.000E+00 ! Baulch 2005 C2H5+O=>CO+CH3+H2 6.625E+12 0.00 0.000E+00 ! Baulch 2005 !-------------------------------------------------------------------------------! !---------------------------C2H5O REACTIONS-------------------------------------! !-------------------------------------------------------------------------------! C2H5O+M=CH3CHO+H+M 1.160E+35 -5.90 2.527E+04 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5O(+M)=CH3+CH2O(+M) 6.300E+10 0.93 1.709E+04 ! Dames et al. 2014,Int J Chem Kinet 46: 176–188, 2014 LOW /4.700E+25 -3.0 16532.0/ ! M=N2 / Hashemi 2017 TROE /0.426 0.3 2278 100000/ ! ! C2H5O+H(+M)=CH2OH+CH3(+M) 2.600E+18 -1.05 5.128E+03 ! LOW / 3.000E+11 0.893 1.700E+01 / ! Z.F. Xu, K. Xu, M.C. Lin, J. Phys. Chem. A 115 (2011) 3509-3522. ! C2H5O+O2=CH3CHO+HO2 4.000E+10 0.00 1.100E+03 ! Marnivo 1999 cited D. Hartmann ; Phys.Chem. 94 (1990) 639. also used by Leplat 2011 C2H5O+OH=CH3CHO+H2O 1.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5O+H=CH3CHO+H2 7.470E+09 1.10 6.740E+02 ! Xu et al. 2011; J. Phys. Chem. A 2011, 115, 3509–3522 C2H5O+H=CH3+CH2OH 3.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5O+H=C2H4+H2O 3.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5O+O=CH3CHO+OH 1.210E+14 0.00 0.000E+00 ! Konnov 2005; Combustion and Flame 141 (2005) 191–199 C2H5O+CO=C2H5+CO2 4.680E+02 3.16 5.380E+03 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 !-------------------------------------------------------------------------------! !------------------------------CH3CHOH REACTIONS--------------------------------! !-------------------------------------------------------------------------------! CH3CHOH=CH3CHO+H 1.61E+56 -13.150 51886.0 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 PLOG/ 0.0010 1.71E+53 -13.380 45049.0/ ! Aramco 2.0 PLOG/ 0.0100 9.87E+56 -14.120 48129.0/ ! PLOG/ 0.1000 2.57E+58 -14.160 50743.0/ ! PLOG/ 1.0000 1.61E+56 -13.150 51886.0/ ! PLOG/ 10.000 4.98E+48 -10.640 50297.0/ ! PLOG/ 20.000 2.48E+45 -9.590 49218.0/ ! PLOG/ 50.000 3.03E+40 -8.060 47439.0/ ! PLOG/ 100.00 3.30E+36 -6.840 45899.0/ ! CH3CHOH=CH3+CH2O 2.140E+22 -3.60 3.470E+04 ! Xu 2009; Chem. Phys. Chem 2009, 10, 972 – 982 /Tran 2013 CH3CHOH+H=CH3CHO+H2 3.000E+13 0.00 0.000E+00 ! CHE93 CH3CHOH+H=CH2OH+CH3 3.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 CH3CHOH+H=C2H4+H2O 3.000E+13 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 CH3CHOH+OH=CH3CHO+H2O 5.000E+12 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 CH3CHOH+O=CH3CHO+OH 1.200E+14 0.00 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 CH3CHOH+O2=CH3CHO+HO2 5.260E+17 -1.63 8.390E+02 ! Aramco 2.0 cited Silva et al.; J. phys. chem. A 2009, 113, 8923-8933 PLOG/ 0.0100 5.260E+17 -1.637 838.0/ ! PLOG/ 0.1000 5.260E+17 -1.637 838.0/ ! PLOG/ 1.0000 5.280E+17 -1.638 839.0/ ! PLOG/ 10.000 1.540E+18 -1.771 1120.0/ ! PLOG/ 100.00 3.780E+20 -2.429 3090.0/ ! CH3CHOH+HO2=CH3CHO+OH+OH 4.000E+13 0.00 0.000E+00 ! Marinov 1999 error (+/-0.5) CH3CHOH=CH2CHOH+H 3.790E+53 -12.51 5.256E+04 ! Aramco 2.0 / Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 PLOG/ 0.0010 5.400E+46 -11.63 44323.0/ ! PLOG/ 0.0100 1.210E+51 -12.55 47240.0/ ! PLOG/ 0.1000 2.870E+54 -13.15 50702.0/ ! PLOG/ 1.0000 3.790E+53 -12.51 52560.0/ ! PLOG/ 10.000 6.330E+46 -10.20 51441.0/ ! PLOG/ 20.000 3.870E+43 -9.170 50440.0/ ! PLOG/ 50.000 5.080E+38 -7.650 48713.0/ ! PLOG/ 100.00 5.120E+34 -6.410 47182.0/ ! CH3CHOH+H=CH2CHOH+H2 4.900E+08 1.70 5.880E+02 ! Xu 2011; Combustion and Flame 158 (2011) 1673–1681 / Tran 2013 CH3CHOH+O2=CH2CHOH+HO2 7.620E+02 2.446 -2.960E+02 ! Aramco 2.0 cited Silva et al.; J. PHYS. CHEM. A 2009, 113, 8923-8933 PLOG/ 0.0100 5.120E+02 2.496 -414.0/ ! PLOG/ 0.1000 5.330E+02 2.490 -402.0/ ! PLOG/ 1.0000 7.620E+02 2.446 -296.0/ ! PLOG/ 10.0000 8.920E+03 2.146 470.0/ ! PLOG/ 100.0000 4.380E+05 1.699 2330.0/ ! !-------------------------------------------------------------------------------! !------------------------CH2CH2OH REACTIONS-------------------------------------! !-------------------------------------------------------------------------------! C2H4+OH=CH2CH2OH 5.12E+36 -7.752 6.946E+03 ! Senosiain et al.; J. Phys. Chem. A 2006, 110, 6960-6970 PLOG /1.00E-02 3.48E+43 -10.46 7.698E+03 / ! PLOG /2.50E-02 6.50E+37 -8.629 5.214E+03 / ! PLOG /1.00E-01 3.68E+35 -7.750 4.908E+03 / ! PLOG /1.00E+00 5.12E+36 -7.752 6.946E+03 / ! PLOG /1.00E+01 7.40E+33 -6.573 7.605E+03 / ! PLOG /1.00E+02 2.24E+26 -4.101 5.757E+03 / ! CH3CHOH=CH2CH2OH 5.82E+44 -1.034E+01 5.529E+04 ! Senosiain et al.; J. Phys. Chem. A 2006, 110, 6960-6970 PLOG /1.00E-03 2.65E+36 -8.860E+00 5.101E+04 / ! Aramco 2.0 PLOG /1.00E-02 3.56E+37 -8.890E+00 5.111E+04 / ! PLOG /1.00E-01 4.14E+39 -9.190E+00 5.191E+04 / ! PLOG /1.00E+00 5.82E+44 -1.034E+01 5.529E+04 / ! PLOG /1.00E+01 4.26E+48 -1.106E+01 5.945E+04 / ! PLOG /2.00E+01 8.84E+47 -1.074E+01 5.990E+04 / ! PLOG /5.00E+01 2.23E+45 -9.840E+00 5.960E+04 / ! PLOG /1.00E+02 1.70E+42 -8.830E+00 5.873E+04 / ! CH2CH2OH+H=CH3CHO+H2 5.000E+13 0.00 0.000E+00 ! BAR82 ! CH2CH2OH+O2=CH2CHOH+HO2 3.600E+13 -0.88 3.074E+03 ! Hashemi 2020 PLOG/ 1.30E-02 1.300E+53 -11.880 35927.0/ PLOG/ 1.00E-01 5.000E+12 -0.790 877.0/ PLOG/ 1.00E+00 3.600E+13 -0.880 3074.0/ PLOG/ 1.00E+01 4.400E+20 -2.850 8516.0/ PLOG/ 1.00E+02 1.900E+30 -5.510 16616.0/ DUPLICATE CH2CH2OH+O2=CH2CHOH+HO2 6.000E+03 -10.0 1.990E+02 ! PLOG/ 1.30E-02 2.30E10 -0.1500 -791.0/ PLOG/ 1.00E-01 2.80E61 -14.170 43492.0/ PLOG/ 1.00E+00 6.00E03 -10.000 199.0/ PLOG/ 1.00E+01 6.00E03 -10.000 199.0/ PLOG/ 1.00E+02 6.00E03 -10.000 199.0/ DUPLICATE ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! CH2CH2OH=CH2CHOH+H 3.310E+28 -5.26 1.488E+05 ! Xu et al.; Chem. Phys. Chem. 2009, 10, 972 – 982 / Lin 2009 PLOG/0.00132 2.670E+15 -1.92 1.22947E+05/ ! PLOG/1 3.310E+28 -5.26 1.48887E+05/ ! PLOG/100 2.670E+27 -4.44 1.55671E+05/ ! PLOG/1.0E+8 2.000E+13 0.00 1.43416E+05/ ! Hippler and Viskolcz 2000 ! CH2CH2OH+H=CH2CHOH+H2 8.000E+13 0.00 0.000E+00 ! CH2CH2OH+O=CH2CHOH+OH 2.000E+13 0.00 0.000E+00 ! CH2CH2OH+OH=CH2CHOH+H2O 2.000E+13 0.00 0.000E+00 ! ! CH2CH2OH+O2=CH2O+CH2O+OH 4.400E+24 -4.36 4.396E+03 ! Hashemi 2020 PLOG/ 1.30E-02 5.600E+22 -3.95 1.210E+03/ PLOG/ 1.00E-01 1.400E+24 -4.31 2.664E+03/ PLOG/ 1.00E+00 4.400E+24 -4.36 4.396E+03/ PLOG/ 1.00E+01 3.000E+25 -4.50 6.763E+03/ PLOG/ 1.00E+02 1.200E+29 -5.44 1.132E+04/ !Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! CH2CH2OH+HO2=>CH2OH+CH2O+OH 3.000E+13 0.00 0.000E+00 ! Hashemi 2020 ! est C2H5+HO2 !------------- ! <<===== HOCH2CH2OO = HOCH2CH2O2 =====>> CH2CH2OH+O2=HOCH2CH2O2 6.400E+38 -8.77 5.859E+03 ! 1 atm | Hashemi 2020 PLOG/ 1.30E-02 1.5E44 -11.150 5523.0/ PLOG/ 1.00E-01 4.9E42 -10.340 5913.0/ PLOG/ 1.00E+00 6.4E38 -8.770 5859.0/ PLOG/ 1.00E+01 5.6E32 -6.580 5046.0/ PLOG/ 1.00E+02 4.2E26 -4.460 3940.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 HOCH2CH2O2=CH2O+CH2O+OH 2.000E+15 -2.03 1.591E+04 ! Hashemi 2020 PLOG/ 1.30E-02 5.6E13 -1.900 14338.0/ PLOG/ 1.00E-01 2.2E14 -1.920 14870.0/ PLOG/ 1.00E+00 2.0E15 -2.030 15913.0/ PLOG/ 1.00E+01 5.0E16 -2.260 17552.0/ PLOG/ 1.00E+02 3.8E18 -2.600 19972.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! ------ ------ ------ ! HOCH2CH2O2=CH2CHOH+HO2 1.400E+10 -0.78 1.483E+04 ! Hashemi 2020 PLOG/ 1.30E-02 2.0E09 -1.010 13160.0/ PLOG/ 1.00E-01 2.1E09 -0.810 13598.0/ PLOG/ 1.00E+00 1.4E10 -0.780 14836.0/ PLOG/ 1.00E+01 8.5E11 -1.010 17045.0/ PLOG/ 1.00E+02 5.8E14 -1.510 20561.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! HOCH2CH2O2+HO2=>CH2O2H+CH2OH+O2 2.500E+11 0.00 -1.490E+03 ! Hashemi 2020 ! GIM/GLA09 est CH3OO+HO2 ! ------ ------ ------ ! HOCH2CH2O2+CH2O=>CH2O2H+CH2OH+HCO 4.100E+04 2.50 1.020E+04 ! Hashemi 2020 ! GIM/GLA09 CH2O+HO2 ! ------ ------ ------ ! HOCH2CH2O2+C2H4=>CH2O+CH2OH+CH3CHO 2.200E+12 0.00 1.720E+04 ! Hashemi 2020 ! JIM/GLA08 est=C2H4+HO2 ! !------------------------------------------------------------------------------! ! BASE CHEMISTRY EXTENSION FOR ALKANE LOW TEMP CHEMISTRY-----------------------! !------------------------------------------------------------------------------! !-----------------------C2H5O2 REACTIONS---------------------------------------! C2H5+O2(+M)=C2H5O2(+M) 2.020E+10 0.98 -6.360E+01 ! Miller & Klippenstein; IJCK 33: 654–668, 2001 LOW/8.49E+29 -4.29 2.200E+02/ ! TROE/0.103 601.0 1.0E-15 1.0E+15/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5O2=CH3CHO+OH 1.687E+36 -9.220 38700.0 ! Carstensen and Dean; Proc. Combust. Inst. 30 (2005) 995–1003 / Burke 2015 PLOG/ 0.0400 1.237E+35 -9.420 36360.0/ ! John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 PLOG/ 1.0000 1.687E+36 -9.220 38700.0/ ! PLOG/ 10.0000 2.520E+41 -10.20 43710.0/ ! C2H5O2=C2H4+HO2 8.65E+39 -9.01 37780.0 ! Stephen Klippenstein; Proc. Combust. Inst. 36 (1) (2017) 77–111/ Hashemi 2017 PLOG/1.000E-04 1.91E+46 -11.85 36440.0/ ! PLOG/3.000E-04 4.21E+46 -11.88 36820.0/ ! PLOG/1.000E-03 3.63E+46 -11.77 37100.0/ ! PLOG/3.000E-03 1.70E+46 -11.58 37330.0/ ! PLOG/1.000E-02 4.36E+45 -11.28 37570.0/ ! PLOG/3.000E-02 8.12E+44 -10.94 37780.0/ ! PLOG/1.000E-01 4.61E+43 -10.43 37910.0/ ! PLOG/3.000E-01 8.69E+41 -9.770 37860.0/ ! PLOG/1.000E+00 8.65E+39 -9.010 37780.0/ ! PLOG/3.000E+00 7.24E+36 -7.950 37240.0/ ! PLOG/1.000E+01 4.30E+33 -6.840 36660.0/ ! PLOG/3.000E+01 1.92E+30 -5.710 35910.0/ ! PLOG/1.000E+02 1.58E+26 -4.370 34840.0/ ! C2H5O2=C2H4O1-2+OH 1.916E+43 -10.75 42400.0 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 cited Carstensen and Dean Proc. Combust. Inst. 30 (2005) 995–1003 cited PLOG/ 0.0400 5.778E+45 -11.90 4112.0/ ! John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 PLOG/ 1.0000 1.916E+43 -10.75 42400.0/ ! PLOG/ 10.0000 3.965E+43 -10.46 45580.0/ ! Burke 2015; Combustion and Flame 162 (2015) 315–330 cited Carstensen and Dean Proc. Combust. Inst. 30 (2005) 995–1003 ! Also used by Dames 2016 cited HEALY ET AL C&F, 155: 451 461 (2008) / TSANG, JPC REF. DATA, 16:471 (1987) ! Also used by Aramco 2.0 cited TSANG, JPC REF. DATA, 16:471 (1987) C2H5O2+HO2=C2H5O2H+O2 1.750E+10 0.00 -3.275E+03 ! Gallagher 2008; Combustion and Flame 153 (2008) 316–333 C2H5O2+CH4=CH3+C2H5O2H 1.810E+11 0.00 1.848E+04 ! Aramco 2.0 C2H5O2+CH2O=HCO+C2H5O2H 5.600E+12 0.00 1.360E+04 ! C2H5O2+CH3OH=CH2OH+C2H5O2H 6.300E+12 0.00 1.936E+04 ! C2H5O2+C2H4=C2H3+C2H5O2H 1.130E+13 0.00 3.043E+04 ! C2H5O2+C2H6=C2H5O2H+C2H5 5.880E+01 3.49 1.710E+04 ! Hashemi 2017! H-H Carstensen, A.M. Dean, O. Deutschmann, Proc. Combust. Inst. 31 (2007) 149–157 !Also used by Dames 2016 cited !HEALY ET AL C&F, 155: 451 461 (2008) ! C2H5O2+C3H6=C3H5+C2H5O2H 3.240E+11 0.00 1.490E+04 ! C2H5O2+C2H5CHO=C2H5CO+C2H5O2H 2.800E+12 0.00 1.360E+04 ! C2H5O2=C2H4O2H 1.270E+17 -2.81 28500.0 ! Stephen Klippenstein; Proc. Combust. Inst. 36 (1) (2017) 77–111/ Hashemi 2017 PLOG/1.000E-04 3.15E+31 -8.25 29360.0/ ! PLOG/3.000E-04 3.50E+30 -7.88 29330.0/ ! PLOG/1.000E-03 1.52E+29 -7.37 29210.0/ ! PLOG/3.000E-03 3.47E+27 -6.77 29000.0/ ! PLOG/1.000E-02 3.57E+25 -6.04 28780.0/ ! PLOG/3.000E-02 1.60E+24 -5.51 28800.0/ ! PLOG/1.000E-01 1.44E+21 -4.40 28410.0/ ! PLOG/3.000E-01 2.85E+19 -3.73 28490.0/ ! PLOG/1.000E+00 1.27E+17 -2.81 28500.0/ ! PLOG/3.000E+00 5.27E+14 -1.90 28470.0/ ! PLOG/1.000E+01 4.67E+13 -1.40 28970.0/ ! PLOG/3.000E+01 4.21E+12 -0.92 29380.0/ ! PLOG/1.000E+02 1.87E+08 0.57 28590.0/ ! !-----------------------C2H4O2H REACTIONS--------------------------------------! C2H5+O2=C2H4O2H 3.59E+26 -6.03 5715.0 ! Stephen Klippenstein; Proc. Combust. Inst. 36 (1) (2017) 77–111/ Hashemi 2017 PLOG/1.000E-04 3.23E+21 -5.53 -83.5/ ! PLOG/3.000E-04 4.60E+23 -6.12 586.3/ ! PLOG/1.000E-03 2.86E+25 -6.60 1279.0/ ! PLOG/3.000E-03 2.90E+24 -6.19 1229.0/ ! PLOG/1.000E-02 5.88E+25 -6.49 2026.0/ ! PLOG/3.000E-02 2.90E+25 -6.26 2449.0/ ! PLOG/1.000E-01 4.63E+26 -6.47 3598.0/ ! PLOG/3.000E-01 4.74E+26 -6.29 4518.0/ ! PLOG/1.000E+00 3.59E+26 -6.03 5715.0/ ! PLOG/3.000E+00 6.32E+25 -5.58 6793.0/ ! PLOG/1.000E+01 6.63E+23 -4.74 7756.0/ ! PLOG/3.000E+01 7.71E+20 -3.63 8319.0/ ! PLOG/1.000E+02 1.90E+15 -1.72 8034.0/ ! C2H4+HO2=C2H4O2H 2.67E+29 -6.27 17530.0 ! Stephen Klippenstein; Proc. Combust. Inst. 36 (1) (2017) 77–111/ Hashemi 2017 PLOG/1.000E-04 3.14E+20 -5.24 11030.0/ ! PLOG/3.000E-04 2.70E+20 -5.14 11430.0/ ! PLOG/1.000E-03 2.57E+21 -5.24 12190.0/ ! PLOG/3.000E-03 1.17E+23 -5.53 12990.0/ ! PLOG/1.000E-02 6.65E+25 -6.13 14140.0/ ! PLOG/3.000E-02 2.22E+27 -6.37 14980.0/ ! PLOG/1.000E-01 8.69E+28 -6.60 16010.0/ ! PLOG/3.000E-01 3.44E+29 -6.55 16800.0/ ! PLOG/1.000E+00 2.67E+29 -6.27 17530.0/ ! PLOG/3.000E+00 2.15E+28 -5.71 17940.0/ ! PLOG/1.000E+01 1.49E+26 -4.82 18070.0/ ! PLOG/3.000E+01 2.14E+23 -3.77 17820.0/ ! PLOG/1.000E+02 4.40E+18 -2.17 16840.0/ ! C2H4O2H=CH3CHO+OH 5.520E+034 -9.880 26230.0 ! Carstensen and Dean, Proc. Combust. Inst 30 (2005) 995–1003 / Burke 2015 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/ ! C2H4O2H=C2H4O1-2+OH 2.01E+31 -6.53 17550.0 ! Stephen Klippenstein; Proc. Combust. Inst. 36 (1) (2017) 77–111/ Hashemi 2017 PLOG/1.000E-04 2.20E+24 -5.76 12410.0/ ! PLOG/3.000E-04 7.31E+26 -6.39 13340.0/ ! PLOG/1.000E-03 1.26E+29 -6.91 14240.0/ ! PLOG/3.000E-03 1.68E+28 -6.45 14230.0/ ! PLOG/1.000E-02 2.19E+30 -6.94 15220.0/ ! PLOG/3.000E-02 1.40E+30 -6.70 15540.0/ ! PLOG/1.000E-01 9.95E+31 -7.10 16610.0/ ! PLOG/3.000E-01 6.33E+31 -6.87 17080.0/ ! PLOG/1.000E+00 2.01E+31 -6.53 17550.0/ ! PLOG/3.000E+00 1.19E+30 -6.00 17750.0/ ! PLOG/1.000E+01 4.00E+27 -5.08 17550.0/ ! PLOG/3.000E+01 7.84E+24 -4.12 17130.0/ ! PLOG/1.000E+02 3.18E+21 -2.97 16400.0/ ! !---------------------C2H4O1-2 / C2H3O1-2 REACTIONS----------------------------! C2H5+O2=C2H4O1-2+OH 2.438E+02 2.180E+00 -6.250E+01 ! John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 PLOG / 4.00E-02 1.303E+03 1.930E+00 -5.027E+02 / ! PLOG / 1.00E+00 2.438E+02 2.180E+00 -6.250E+01 / ! PLOG / 1.00E+01 4.621E+09 1.500E-01 5.409E+03 / ! C2H4O1-2+OH=C2H3O1-2+H2O 1.780E+13 0.00 3.610E+03 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435-456 (1984) C2H4O1-2+H=C2H3O1-2+H2 8.000E+13 0.00 9.680E+03 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435-456 (1984) C2H4O1-2+CH3O2=C2H3O1-2+CH3O2H 1.130E+13 0.00 3.043E+04 ! C2H4O1-2+C2H5O2=C2H3O1-2+C2H5O2H 1.130E+13 0.00 3.043E+04 ! C2H4O1-2+CH3=C2H3O1-2+CH4 1.070E+12 0.00 1.183E+04 ! Baldwin et al., j. chem. soc. faraday trans. 1, 80, 435-456 (1984) C2H4O1-2+CH3O=C2H3O1-2+CH3OH 1.200E+11 0.00 6.750E+03 ! C2H4+HO2=C2H4O1-2+OH 3.000E+12 0.00 1.787E+04 ! Baulch 2005 A/3.974E+12 600-900 K error (+/-0.15-0.25) C2H4O1-2+HO2=C2H3O1-2+H2O2 1.130E+13 0.00 3.043E+04 ! C2H4+CH3O2=CH3O+C2H4O1-2 2.820E+12 0.00 1.711E+04 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 C2H4+C2H5O2=C2H5O+C2H4O1-2 2.820E+12 0.00 1.711E+04 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 ! !---------------------Added reactions -----------------------------------------! !C2H4O1-2 = cC2H4O | C2H3O1-2 = cC2H3O C2H4O1-2=CH3+HCO 5.6E13 0.400 61880 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 C2H4O1-2=CH3CHO 3.2E12 -0.750 46424 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! C2H4O1-2=CH3CO+H 2.4E13 0.250 65310 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! C2H4O1-2=CH2CO+H2 3.6E12 -0.200 63030 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! ! ------ ------ ------ ! C2H4O1-2=C2H2+H2O 7.6E12 0.060 69530 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! C2H4O1-2+H=CH3CHO+H 5.6E13 0.000 10950 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-80cC2H4O C2H4O1-2+H=C2H3+H2O 5.0E09 0.000 5000 ! ! A. Lifshitz, H. Ben-Hamou, J. Phys. Chem. 87 (1983) 1782 ! ------ ------ ------ ! C2H4O1-2+H=C2H4+OH 9.5E10 0.000 5000 ! ! A. Lifshitz, H. Ben-Hamou, J. Phys. Chem. 87 (1983) 1782 ! ------ ------ ------ ! C2H4O1-2+O=C2H3O1-2+OH 1.9E12 0.000 5250 ! ! D.J. Bogan, C.W. Hand, J. Phys. Chem. 82 (1978) 2067 C2H4O1-2+O2=C2H3O1-2+HO2 4.0E13 0.000 61500 ! ! P. Dagaut, D. Voisin, M. Cathonnet, M. McGuinness, J.M. Simmie, Combust. Flame 106 (1996) 62-68. !---------------------------C2H3O1-2------------------------------------ C2H3O1-2=CH2CHO 8.7E31 -6.900 14994 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! cC2H3O=CH2CHO 9.23E+49 -12.43 24270 ! Wang and Bozzeli, ChemPhysChem 2016, (DOI : 10.1002/cphc.201600152) ! ------ ------ ------ ! C2H3O1-2=CH2CO+H 5.0E13 0.000 14863 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! cC2H3O=CH2CO+H 3.64E+14 -0.26 17920 ! Wang and Bozzeli, ChemPhysChem 2016, (DOI : 10.1002/cphc.201600152) ! ------ ------ ------ ! C2H3O1-2=CH3+CO 7.1E12 0.000 14280 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! cC2H3O=CH3+CO 4.60E+18 -1.74 18150 ! Wang and Bozzeli, ChemPhysChem 2016, (DOI : 10.1002/cphc.201600152) ! ------ ------ ------ ! ! cC2H3O=CH3CO 7.59E-01 -2.42 15860 ! Wang and Bozzeli, ChemPhysChem 2016, (DOI : 10.1002/cphc.201600152) ! !----------------------C2H5O2H REACTIONS---------------------------------------! C2H5O2H=C2H5O+OH 6.460E+14 0.00 4.300E+04 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 !Dames 2016 cited Healy et al. Comustion and Flame, 155: 451 461 (2008) !Carstensen and Dean, Proc. Combust. Inst 30 (2005) 995–1003 !------------------------------------------------------------------------------! !-------------------------C2H6 REACTIONS---------------------------------------! !------------------------------------------------------------------------------! C2H5+H(+M)=C2H6(+M) 5.210E+17 -0.99 1.580E+03 ! Wang et al., J. Phys. Chem. A 2003, 107, 11414-11426 /Aramco 2.0 cited LOW / 1.990E+41 -7.08 6.685E+03/ ! TROE/0.8422 125.00 2219.00 6882.00 / ! H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ ! C2H6+H=C2H5+H2 7.815E+13 0.00 9.224E+03 ! Baulch 2005 A/9.815E+13 error(+/-0.4-0.3) C2H6+O=C2H5+OH 2.806E+05 2.80 5.804E+03 ! Baulch 2005 A/1.806E+05 error(+/-0.15) C2H6+OH=C2H5+H2O 7.153E+06 2.00 9.123E+02 ! Baulch 2005 A/9.153E+06 error(+/-0.15-0.2) C2H6+O2=C2H5+HO2 7.286E+05 2.50 4.918E+04 ! Baulch 2005 A/7.286E+05 error(+/0.5-1.0) C2H6+HO2=C2H5+H2O2 1.102E+05 2.50 1.685E+04 ! Baulch 2005 A/1.102E+05 error(+/-0.15-0.3-0.7) C2H6+CH3=CH4+C2H5 4.350E+10 0.00 9.423E+03 ! Baulch 2005 A/4.350E+10 error (+/-0.1) DUPLICATE ! C2H6+CH3=CH4+C2H5 7.180E+14 0.00 2.226E+04 ! DUPLICATE ! C2H6+CH3O=C2H5+CH3OH 2.410E+11 0.00 7.090E+03 ! Metcalfe et al. 2013 / Aramco 2.0 C2H6+CH=C2H5+CH2-3 1.100E+14 0.00 -2.600E+02 ! Metcalfe et al. 2013 / Aramco 2.0 C2H6+CH2-1=C2H5+CH3 1.200E+14 0.00 0.000E+00 ! Metcalfe et al. 2013 / Aramco 2.0 C2H6+HCO=C2H5+CH2O 2.300E+00 3.74 1.693E+04 ! Huynh L.K.; Truong T.N. Theor. Chem. Acct. 120 (2008) 107-118 !-------------------------------------------------------------------------------! !--------------------------C2H5OH REACTIONS-------------------------------------! !-------------------------------------------------------------------------------! C2H5OH(+M)=CH3+CH2OH(+M) 5.000E+15 0.00 8.189E+04 ! Saxena 2007; PROCI 31 (2007) 1149–1156 LOW/ 3.000E+16 0.00 5.790E+04/ ! TROE/ 0.50 1.0E-30 1.0E+30 / ! H2/2.0/H2O/6.0/CO/1.50/CO2/2.00/CH4/2.00/AR/0.70/HE/0.70/ ! C2H5OH(+M)=C2H4+H2O(+M) 8.000E+13 0.00 6.790E+04 ! Saxena 2007; PROCI 31 (2007) 1149–1156 LOW/ 1.000E+17 0.000 5.391E+04/ ! TROE/0.50 1.0E-30 1.0E+30/ ! H2/2.00/H2O/6.00/CO/1.50/CO2/2.00/CH4/2.00/AR/0.70/HE/0.70/ ! C2H5OH(+M)=CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 LOW /4.46E+87 -19.42 1.155E+05/ ! TROE/0.9 900.0 1100.0 3500.0/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5OH(+M)=C2H5+OH(+M) 1.250E+23 -1.54 9.600E+04 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 LOW /3.25E+85 -18.81 1.149E+05/ ! TROE/0.5 300.0 900.0 5000.0/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard C2H5OH+OH=CH2CH2OH+H2O 7.000E+03 2.78 -1.8102E+03 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675/Aramco 2.0 C2H5OH+OH=CH3CHOH+H2O 7.520E+04 2.49 -1.4741E+03 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675/Aramco 2.0 C2H5OH+OH=C2H5O+H2O 5.810E-03 4.28 -3.5600E+03 ! Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675/Aramco 2.0 C2H5OH+H=CH2CH2OH+H2 1.900E+07 1.80 5.098E+03 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5OH+H=CH3CHOH+H2 2.600E+07 1.60 2.827E+03 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5OH+H=C2H5O+H2 1.500E+07 1.60 3.038E+03 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 C2H5OH+O=CH2CH2OH+OH 9.000E+02 3.23 4.658E+03 ! Wu et al. 2007 A/9.690E+02; J. Phys. Chem. A 2007, 111, 6693-6703 C2H5OH+O=CH3CHOH+OH 1.450E+05 2.41 8.760E+02 ! Wu et al. 2007 A/1.450E+05; J. Phys. Chem. A 2007, 111, 6693-6703 C2H5OH+O=C2H5O+OH 1.460E-03 4.73 1.727E+03 ! Wu et al. 2007 A/1.460E-03; J. Phys. Chem. A 2007, 111, 6693-6703 C2H5OH+CH3=CH2CH2OH+CH4 3.613E+10 0.00 9.542E+03 ! Baulch 2005, A/3.613E+10 error (+/-0.3) C2H5OH+CH3=CH3CHOH+CH4 4.697E+11 0.00 9.701E+03 ! Baulch 2005, A/4.697E+11 error (+/-0.2) C2H5OH+CH3=C2H5O+CH4 9.033E+10 0.00 9.403E+03 ! Baulch 2005, A/9.033E+10 error (+/-0.2) C2H5OH+HO2=CH2CH2OH+H2O2 3.986E-02 4.30 1.533E+04 ! Mittal 2014; Combust. Flame 161 (2014) 1164–1171 / Aramco 2.0 C2H5OH+HO2=CH3CHOH+H2O2 2.450E-05 5.26 7.475E+03 ! Mittal 2014; Combust. Flame 161 (2014) 1164–1171 / Aramco 2.0 C2H5OH+HO2=C2H5O+H2O2 6.470E-07 5.30 1.053E+04 ! Mittal 2014; Combust. Flame 161 (2014) 1164–1171 / Aramco 2.0 C2H5OH+O2=CH2CH2OH+HO2 3.613E+05 2.50 4.777E+04 ! Baulch 2005,A/3.613E+05 error(+/-0.5 - 1.0) C2H5OH+O2=CH3CHOH+HO2 2.408E+05 2.50 4.407E+04 ! Baulch 2005,A/2.408E+05 error(+/-0.5 - 1.0) C2H5OH+O2=C2H5O+HO2 1.204E+05 2.50 5.274E+04 ! Baulch 2005,A/1.204E+05 error(+/-1.0) C2H5OH+C2H5=CH2CH2OH+C2H6 1.50E+12 0.00 1.170E+04 ! Konnov 2005; Combustion and Flame 141 (2005) 191–199 C2H5OH+C2H5=CH3CHOH+C2H6 4.00E+13 0.00 1.000E+04 ! Konnov 2005; Combustion and Flame 141 (2005) 191–199 C2H5OH+C2H5=C2H5O+C2H6 2.30E+04 2.00 1.050E+04 ! Grana 2010 !-------------------------------------------------------------------------------! !-----------------------DME REACTIONS-------------------------------------------! !-------------------------------------------------------------------------------! CH3OCH3-DME(+M)=CH3+CH3O(+M) 2.330E+19 -0.66 8.413E+04 ! Sivaramakrishnan, et al.. C&Flame, 158 (2011) 618-632 LOW /1.72E+59 -11.40 9.329E+04/ ! TROE/1.0 1.0E-30 880.0/ ! H2/3.0/H2O/9.0/CH4/3.0/CO/2.25/CO2/3.0/C2H6/4.5/AR/1.0/HE/1.0/N2/1.50/CH3OCH3-DME/5.0/ ! ! CH3OCH3-DME+OH=CH3OCH2+H2O 4.938E+07 1.73 3.500E+02 ! Baulch 2005 error(+/-0.1-0.3) 250-1200 K ! CH3OCH3-DME+H=CH3OCH2+H2 3.940E+00 4.13 1.780E+03 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 !Sivaramakrishnan et al. Combust. Flame 158 (2011) 618-632. Added on 2019-07-02 ! CH3OCH3-DME+CH3=CH3OCH2+CH4 1.019E+01 3.78 9.687E+03 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 !Tranter et al., J. Phys. Chem. A 2012, 116, 7287-7292 CH3OCH3-DME+O=CH3OCH2+OH 7.750E+08 1.36 2.250E+03 ! CURRAN 08 NIST FIT CH3OCH3-DME+HO2=CH3OCH2+H2O2 2.000E+13 0.00 1.650E+04 ! Zhao 2008 CH3OCH3-DME+O2=CH3OCH2+HO2 7.286E+05 2.50 4.421E+04 ! Baulch 2005, 500-2000K!error(+/-0.5-0.7) CH3OCH3-DME+CH3O=CH3OCH2+CH3OH 6.020E+11 0.00 4.074E+03 ! H.J. Curran, IJCK, 32 (2000) 713-740 CH3OCH3-DME+CH3O2=CH3OCH2+CH3O2H 1.268E-03 4.64 1.055E+04 ! 40% of CH3OCH3-DME+HO2=CH3OCH2+H2O2 [3.170E-03 4.64 1.055E+04 ] !Mendes, Zhou, Curran, J. Phys. Chem. A 118 (2014) 1300-1308 ! CH3OCH3-DME+CH3OCH2O2=CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 ! H.J. Curran, IJCK, 32 (2000) 713-740 ! CH3OCH3-DME+C2H5O2=CH3OCH2+C2H5O2H 5.072E-04 4.64 1.055E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 CH3OCH3-DME+OCHO=CH3OCH2+HOCHO 1.000E+13 0.00 1.769E+04 ! H.J. Curran, IJCK, 32 (2000) 713-740 ! CH3OCH2=CH3+CH2O 4.220E+29 -5.61 2.889E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG / 1.00E-02 7.49E+23 -4.51 2.523E+04 / ! PLOG / 1.00E-01 6.92E+28 -5.72 2.749E+04 / ! PLOG / 1.00E+00 4.22E+29 -5.61 2.889E+04 / ! PLOG / 1.00E+01 6.60E+27 -4.70 2.973E+04 / ! PLOG / 1.00E+02 2.65E+29 -4.93 3.178E+04 / ! ! CH3OCH2+CH3O=CH3OCH3-DME+CH2O 2.410E+13 0.00 0.000E+00 ! Dagaut 1998 CH3OCH2+HCO=CH3OCH3-DME+CO 1.000E+13 0.000 0.000E+00 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! CH3OCH2+CH2O=CH3OCH3-DME+HCO 5.490E+03 2.80 5.862E+03 ! Dagaut 1998 CH3OCH2+HO2=CH3OCH2O+OH 9.000E+12 0.00 0.000E+00 ! Zhao 2008 ! CH3OCH2O=CH3OCHO+H 3.300E+13 0.004 2.613E+04 ! Burke 2015 OCHO+M=CO2+H+M 2.443E+15 -0.50 2.650E+04 ! CH2O+OCHO=HOCHO+HCO 5.600E+12 0.00 1.360E+04 ! ! !-------------------CH3OCHO REACTIONS-----------------------------------------! CH3OCHO = Methylformat CH3OCHO(+M)=CH3OH+CO(+M) 2.00E+13 0.000 60000 ! Alzueta et al.;C&Flame 160 (2013) 853–860 LOW /2.40E+59 -11.8 71400/ ! Dooley et al.;Int.J.Chem.Kinet.,42:(2010) 527–549; doi:10.1002/kin.20512 TROE /0.239 5.551E2 8.34E9 8.21E9/ ! CH3OCHO(+M)=CH4+CO2(+M) 1.50E+12 0.00 59700 ! Alzueta et al.;C&Flame 160 (2013) 853–860 LOW /5.63E+61 -12.79 71100/ ! Dooley et al.;Int.J.Chem.Kinet.,42:(2010) 527–549; doi:10.1002/kin.20512 TROE /0.179 3.575E2 9.918E9 3.28E9/ ! CH3OCHO(+M)=CH2O+CH2O(+M) 1.00E+12 0.00 60500 ! Alzueta et al.;C&Flame 160 (2013) 853–860 LOW /1.55E+57 -11.57 71700/ ! Dooley et al.;Int.J.Chem.Kinet.,42:(2010) 527–549; doi:10.1002/kin.20512 TROE /0.781 6.49E2 6.18E2 6.71E9/ ! CH3OCHO(+M)=CH3+OCHO(+M) 2.17E+24 -2.40 92600 ! Alzueta et al.;C&Flame 160 (2013) 853–860 LOW /5.71E+47 -8.43 98490/ ! Dooley et al.;Int.J.Chem.Kinet.,42:(2010) 527–549; doi:10.1002/kin.20512 TROE /6.89E-15 4.73E3 9.33E9 1.78E9/ ! CH3OCHO(+M)=CH3O+HCO(+M) 4.18E+16 0.00 97400 ! Alzueta et al.;C&Flame 160 (2013) 853–860 LOW /5.27E+63 -1.23E+1 109180/ ! Dooley et al.;Int.J.Chem.Kinet.,42:(2010) 527–549; doi:10.1002/kin.20512 TROE /0.894 7.49E9 6.47E2 6.69E8/ ! !-----------------------------------------------------------------------------! CH2OCHO+H<=>CH3OCHO 5.00E+13 0.00 0.000E+00 ! 1.000E+14 [5.00E+13] | Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000 CH3OCO+H<=>CH3OCHO 5.00E+13 0.00 0.000E+00 ! 1.000E+14 [5.00E+13] | Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+13 0.00 4.970E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+OH<=>CH3OCO+H2O 1.580E+07 1.80 9.340E+02 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HO2=CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HO2=CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O=CH3OCO+OH 2.755E+05 2.45 2.830E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O=CH2OCHO+OH 9.800E+05 2.43 4.750E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+H=CH3OCO+H2 1.300E+06 2.40 4.471E+03 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+H=CH2OCHO+H2 1.330E+06 2.54 6.756E+03 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+CH3=CH3OCO+CH4 7.550E-01 3.46 5.481E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3=CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O=CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O=CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O2=CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O2=CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HCO=CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HCO=CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 ! Burke et al., C&Flame 162 (2015) 315–330 ! CH3OCO=CH2OCHO 1.629E+12 -0.18 4.067E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCO=CH3+CO2 1.250E+16 -1.83 1.134E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 0.05 9.72E+12 -1.31 9.4167E+03 / ! PLOG/ 1.00 1.25E+16 -1.83 1.1340E+04 / ! PLOG/ 10.00 1.04E+18 -2.10 1.2826E+04 / ! PLOG/ 100.00 8.69E+17 -1.81 1.3656E+04 / ! ! CH3OCO=CH3O+CO 4.090E+05 0.81 2.197E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 0.05 1.03E+03 1.29 2.54010E+04/ ! commented before due to very sensitivity for CO and CO2 for other fuels which is not expected PLOG/ 1.00 4.09E+05 0.81 2.19691E+04/ ! Adapting the CH3OCO thermo data from Hashemi 2020 reduces the sensitivity PLOG/ 10.00 9.02E+14 -1.72 2.17675E+04/ ! improves the prediction PLOG/ 100.00 2.82E+22 -3.44 2.35924E+04/ ! ! CH2OCHO=CH2O+HCO 3.999E+28 -4.99 3.667E+04 ! E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C.-J. Sung, W.H. Green, Combust. Flame 168 (2016) 310 330 PLOG / 0.001 8.273E+36 -8.38 36590.0/ ! Added on 2019-07-02 PLOG / 0.004 8.019E+36 -8.18 37180.0/ ! PLOG / 0.018 1.548E+36 -7.77 37560.0/ ! PLOG / 0.075 3.744E+34 -7.10 37630.0/ ! PLOG / 0.316 9.931E+31 -6.16 37330.0/ ! PLOG / 1.334 3.999E+28 -4.99 36670.0/ ! PLOG / 5.623 5.007E+24 -3.69 35740.0/ ! PLOG / 23.714 5.007E+20 -2.38 34670.0/ ! PLOG / 100.000 1.105E+17 -1.21 33610.0/ ! ! !!Experimental and theoretical investigations of methyl formate oxidation including hot β-scission !!Proc. Combust. Inst., 37 (2019) 307–314 !!Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A CH3OCO<=>CH2O+HCO 1.903E-09 2.842 23764.0 ! Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A.; Proc. Combust. Inst., 2019 PLOG/ 1.0000 1.903E-09 2.842 23764.0/ PLOG/ 10.0000 3.245E-101 31.649 -1402.3/ PLOG/ 100.0000 8.375E-44 14.827 20988.6/ !!Proc. Combust. Inst., 37 (2019) 307–314 ! CH2OCHO=CH3O+CO 2.985E+18 -2.669 35187.4 ! Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A.; Proc. Combust. Inst., 2019 PLOG/ 0.1000 1.429E+23 -4.458 35421.2/ PLOG/ 1.0000 2.985E+18 -2.669 35187.4/ PLOG/ 10.0000 1.387E+13 -0.775 34414.6/ !!Proc. Combust. Inst., 37 (2019) 307–314 CH2OCHO=CH3+CO2 2.751E+16 -1.965 32706.8 ! Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A.; Proc. Combust. Inst., 2019 PLOG/ 0.1000 3.967E+21 -3.855 33265.8/ PLOG/ 1.0000 2.751E+16 -1.965 32706.8/ PLOG/ 10.0000 3.173E+11 -0.232 31911.5/ !!Proc. Combust. Inst., 37 (2019) 307–314 ! CH3OCO+H=CH3OH+CO 1.5E15 -0.340 1037 ! 1 atm PLOG / 0.05 1.3E15 -0.320 989 / PLOG / 0.50 1.3E15 -0.320 996 / PLOG / 1.00 1.5E15 -0.340 1037 / PLOG / 10.00 1.6E17 -0.890 2956 / PLOG / 100.00 4.1E20 -1.750 8027 / PLOG / 1000.00 3.1E13 0.340 7436 / ! Labbe, et al., Proc. Combust. Inst. (2014) CH3OCO+H=CH2O+CH2O 5.4E08 0.95 740 ! 1 atm PLOG / 0.05 3.5E08 1.00 563. / PLOG / 0.50 4.2E08 0.98 641. / PLOG / 1.00 5.4E08 0.95 740. / PLOG / 10.00 6.3E10 0.39 2724. / PLOG / 100.00 8.1E14 -0.68 8112. / PLOG / 1000.00 6.4E09 0.85 8876. / ! Labbe, et al., Proc. Combust. Inst. (2014) CH3OCO+H=CH4+CO2 1.2E08 1.32 1791 ! 1 atm PLOG / 0.05 6.5E07 1.39 1554. / PLOG / 0.50 8.5E07 1.36 1666. / PLOG / 1.00 1.2E08 1.32 1791. / PLOG / 10.00 1.3E10 0.77 3746. / PLOG / 100.00 3.4E14 -0.40 9188. / PLOG / 1000.00 5.3E10 0.77 10770. / ! Labbe, et al., Proc. Combust. Inst. (2014) CH3OCO+CH3=CH3OH+CH2CO 5.9E39 -7.52 23491 ! 1 atm PLOG / 0.0395 1.1E38 -7.23 16278. / PLOG / 0.10 5.6E39 -7.66 18957. / PLOG / 1.00 5.9E39 -7.52 23491. / PLOG / 10.00 3.5E31 -5.08 22891. / PLOG / 100.00 2.2E15 -0.45 16410. / ! Labbe, et al., Proc. Combust. Inst. (2014) ! CH3OCO+CH3=CH3CHO+CH2O 3.0E35 -6.74 23467 ! 1 atm PLOG / 0.0395 9.9E30 -5.67 14657. / PLOG / 0.10 2.1E33 -6.28 17641. / PLOG / 1.00 3.0E35 -6.74 23467. / PLOG / 10.00 2.9E29 -4.90 24412. / PLOG / 100.00 3.8E14 -0.63 18985. / ! Labbe, et al., Proc. Combust. Inst. (2014) CH3CO2+CH3=CH3OCO+CH3 8.34E+27 -3.71829 31145.13773 PLOG / 0.0395 4.7E25 -3.50 16091. / PLOG / 0.10 3.6E28 -4.28 18901. / PLOG / 1.00 2.2E35 -6.07 26694. / PLOG / 10.00 4.8E36 -6.31 32135. / PLOG / 100.00 8.3E27 -3.72 31145. / ! Labbe, et al., Proc. Combust. Inst. (2014) CH3OCO+HCO=CH3OCHO+CO 1.000E+14 0.0 0.0 ! Dooley, Burke, Chaos, Stein, Dryer, Zhukov, Finch, Simmie, Int. J. Chem. Kinet. 42 (2010) 527-549. CH2OCHO+HCO=CH3OCHO+CO 1.000E+14 0.0 0.0 ! Dooley, Burke, Chaos, Stein, Dryer, Zhukov, Finch, Simmie, Int. J. Chem. Kinet. 42 (2010) 527-549. ! !------------ END of CH3OCHO sub-set------------------------------------------! ! !-------------------- Low temperature sequence--------------------------------! CH3OCH2+O2=CH3OCH2O2 1.130E+28 -5.24 4.088E+03 ! BURKE 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG /1.00E-03 1.12E+18 -3.37 -4.294E+03 / ! PLOG /1.00E-02 1.33E+21 -3.95 -2.615E+03 / ! PLOG /1.00E+00 1.13E+28 -5.24 4.088E+03 / ! PLOG /2.00E+00 3.91E+27 -5.00 4.512E+03 / ! PLOG /1.00E+01 2.75E+24 -3.87 4.290E+03 / ! PLOG /2.00E+01 2.97E+22 -3.23 3.781E+03 / ! PLOG /5.00E+01 5.19E+19 -2.35 2.908E+03 / ! PLOG /1.00E+02 5.43E+17 -1.73 2.210E+03 / ! ! CH3OCH2+O2=>CH2O+CH2O+OH 2.040E+31 -5.76 1.159E+04 ! Burke 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG/ 1.000E-03 8.010E+21 -3.18 3067.00/ ! PLOG/ 1.000E-02 1.730E+23 -3.55 4050.00/ ! PLOG/ 1.000E+00 2.040E+31 -5.76 11594.0/ ! PLOG/ 2.000E+00 5.990E+31 -5.87 12710.0/ ! PLOG/ 1.000E+01 9.390E+30 -5.59 14517.0/ ! PLOG/ 2.000E+01 1.090E+30 -5.30 15051.0/ ! PLOG/ 5.000E+01 3.580E+28 -4.88 15664.0/ ! PLOG/ 1.000E+02 2.410E+27 -4.55 16107.0/ ! ! ! CH3OCH2+O2=CH2OCH2O2H 2.810E+28 -5.63 7.848E+03 ! BURKE 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG /1.00E-03 5.08E+20 -4.39 4.690E+02 / ! PLOG /1.00E-02 5.47E+23 -4.96 2.183E+03 / ! PLOG /1.00E+00 2.81E+28 -5.63 7.848E+03 / ! PLOG /2.00E+00 5.19E+27 -5.33 8.144E+03 / ! PLOG /1.00E+01 9.67E+24 -4.36 8.417E+03 / ! PLOG /2.00E+01 4.08E+23 -3.90 8.494E+03 / ! PLOG /5.00E+01 5.08E+21 -3.28 8.585E+03 / ! PLOG /1.00E+02 1.62E+20 -2.81 8.619E+03 / ! CH3OCH2+O2=>HCO+H2O+CH2O 6.670E+10 0.00 7.730E+02 ! Wang 2015 cited Suzaki et al, J. Phys. Chem. A 111 (2007) 3776-3788 CH3OCH2+CH3CHO=CH3OCH3-DME+CH3CO 1.260E+12 0.00 8.499E+03 ! H.J. CURRAN, IJCK 32 (2000) 713-740 !-----------------------------------------------------------------------------! CH3OCH2O2+CH2O=CH3OCH2O2H+HCO 1.000E+12 0.00 1.167E+04 ! Burke 2015 CH3OCH2O2+CH3CHO=CH3OCH2O2H+CH3CO 2.800E+12 0.00 1.360E+04 ! Burke 2015 ! CH3OCH2O2+CH3OCH2O2=CH3OCH2O+CH3OCH2O+O2 1.260E+11 0.00 -1.390E+03 ! Rosado-Reyes et al., J. Phys. Chem. A 109 (2005) 10940-10953 ! !CH3OCH2O2H=CH3OCH2O+OH 2.106E+22 -2.12 4.383E+04 ! Zhao 2008 also used by Wang 2015 CH3OCH2O=CH3O+CH2O 9.722E+15 -1.10 2.064E+04 ! Zhao 2008 also used by Wang 2015 CH3OCH2O+O2=CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 ! Zhao 2008 also used by Wang 2015 CH3OCH2O2=CH2OCH2O2H 2.52E+25 -4.76 2.269E+04 ! BURKE 2015 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG / 1.00E-03 1.94E+29 -6.99 2.244E+04/ ! PLOG / 1.00E-02 4.07E+27 -6.16 2.161E+04/ ! PLOG / 1.00E+00 2.52E+25 -4.76 2.269E+04/ ! PLOG / 2.00E+00 5.97E+24 -4.48 2.286E+04/ ! PLOG / 1.00E+01 4.44E+21 -3.38 2.238E+04/ ! PLOG / 2.00E+01 4.52E+19 -2.74 2.180E+04/ ! PLOG / 5.00E+01 5.72E+16 -1.82 2.082E+04/ ! PLOG / 1.00E+02 3.70E+14 -1.13 2.003E+04/ ! ! ! CH3OCH2O2=>CH2O+CH2O+OH 1.12E+40 -8.42 3.983E+04 ! BURKE 2014 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG /1.00E-03 2.06E+36 -8.32 3.341E+04 / ! PLOG /1.00E-02 2.07E+39 -8.86 3.584E+04 / ! PLOG /1.00E+00 1.12E+40 -8.42 3.983E+04 / ! PLOG /2.00E+00 9.72E+38 -8.04 3.992E+04 / ! PLOG /1.00E+01 6.28E+35 -6.97 3.990E+04 / ! PLOG /2.00E+01 1.60E+34 -6.46 3.985E+04 / ! PLOG /5.00E+01 8.32E+31 -5.75 3.971E+04 / ! PLOG /1.00E+02 1.22E+30 -5.20 3.954E+04 / ! CH3OCH2O2=>CH3OCHO+OH 1.150E+04 2.722 3.540E+04 ! Rodriguez 2015 ! CH2OCH2O2H=>CH2O+CH2O+OH 7.810E+22 -3.50 2.315E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 1.66E+23 -4.53 22243.0/ ! PLOG/ 1.00E-02 5.30E+25 -4.93 24158.0/ ! PLOG/ 1.00E+00 7.81E+22 -3.50 23156.0/ ! PLOG/ 2.00E+00 4.98E+22 -3.35 23062.0/ ! PLOG/ 1.00E+01 8.46E+22 -3.22 23559.0/ ! PLOG/ 2.00E+01 9.09E+22 -3.14 23899.0/ ! PLOG/ 5.00E+01 4.59E+22 -2.94 24262.0/ ! PLOG/ 1.00E+02 1.40E+22 -2.72 24407.0/ ! ! CH2OCH2O2H+O2=O2CH2OCH2O2H 1.060E+22 -3.30 3.389E+03 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.42E+12 -1.68 -4998./ ! PLOG/ 1.00E-02 8.16E+16 -2.50 -2753./ ! PLOG/ 1.00E+00 1.06E+22 -3.30 3389./ ! PLOG/ 2.00E+00 3.48E+20 -2.79 3131./ ! PLOG/ 1.00E+01 2.86E+16 -1.48 1873./ ! PLOG/ 2.00E+01 8.55E+14 -1.01 1312./ ! PLOG/ 5.00E+01 2.68E+13 -0.54 727./ ! PLOG/ 1.00E+02 4.87E+12 -0.32 428./ ! ! CH2OCH2O2H+O2=HO2CH2OCHO+OH 4.450E+29 -5.29 1.279E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 5.900E+20 -2.88 3.234E+03/ ! PLOG/ 1.00E-02 2.060E+23 -3.59 5.116E+03/ ! PLOG/ 1.00E+00 4.450E+29 -5.29 1.279E+04/ ! PLOG/ 2.00E+00 2.440E+28 -4.92 1.289E+04/ ! PLOG/ 1.00E+01 9.420E+23 -3.68 1.204E+04/ ! PLOG/ 2.00E+01 1.040E+22 -3.16 1.150E+04/ ! PLOG/ 5.00E+01 6.950E+19 -2.60 1.086E+04/ ! PLOG/ 1.00E+02 3.960E+18 -2.31 1.050E+04/ ! CH2OCH2O2H=CH3OCHO+OH 3.550E-05 5.40 2.988E+04 ! Rodriguez 2015 ! ! Isomerization II O2CH2OCH2O2H=HO2CH2OCHO+OH 5.070E+16 -1.81 2.117E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.050E+23 -4.88 18805.0/ ! PLOG/ 1.00E-02 6.840E+26 -5.32 22533.0/ ! PLOG/ 1.00E+00 5.070E+16 -1.81 21175.0/ ! PLOG/ 2.00E+00 2.660E+14 -1.11 20310.0/ ! PLOG/ 1.00E+01 1.690E+10 0.18 18604.0/ ! PLOG/ 2.00E+01 1.110E+09 0.54 18100.0/ ! PLOG/ 5.00E+01 1.070E+08 0.84 17661.0/ ! PLOG/ 1.00E+02 3.860E+07 0.98 17467.0/ ! ! HO2CH2OCHO=OCH2OCHO+OH 3.000E+16 0.00 4.000E+04 ! ! OCH2OCHO=CH2O+OCHO 1.000E+11 0.00 1.400E+04 ! Zhao 2008 OCH2OCHO=>HOCH2OCO 4.190E+52 -15.11 2.160E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 4.19E+52 -15.11 21607 / PLOG /10 4.82E+56 -15.73 24786 / PLOG /1E6 3.33E+08 1.08 15714 / ! OCH2OCHO=>HOCHO+HCO 5.170E+20 -3.78 1.139E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 5.17E+20 -3.78 1.139E+04/ ! PLOG /10 3.18E+25 -4.88 1.450E+04/ ! PLOG /1E6 1.10E+10 0.72 1.320E+04/ ! ! OCH2OCHO=>CH2OH+CO2 2.220E+19 -5.01 1.405E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 2.22E+19 -5.01 1.405E+04/ ! PLOG /10 9.96E+25 -6.28 1.845E+04/ ! ! HOCH2OCO=HOCH2O+CO 2.920E+18 -1.965 1.961E+04 ! Burke 2014 cited H.J. CURRAN, IJCK 32 (2000) 713-740. HOCH2OCO=CH2OH+CO2 1.117E+17 -1.526 2.077E+04 ! Burke 2014 cited H.J. CURRAN, IJCK 32 (2000) 713-740. HOCH2OCO=>HCO+HOCHO 9.200E+29 -7.74 2.172E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1.0 9.200E+29 -7.74 2.172E+04/ ! PLOG /10.0 2.840E+37 -9.45 2.666E+04/ ! HOCH2O=HOCHO+H 1.320E+15 0.004 2.616E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH2O+OH=HOCH2O 6.310E+06 1.63 4.280E+03 ! Tao 2018 | Wang, X. Zhang, L. Xing, L. Zhang, F. Herrmann, K. Moshammer, F. Qi, K. Kohse-H?inghaus, Combustion and Flame 4 (2015) 1113-1125. CH2OH+HO2=HOCH2O+OH 1.000E+13 0.00 0.000E+00 ! Aramco 2.0 !-------------------------------------------------------------------------------! !---------END of DME Sub mechanism----------------------------------------------! ! !-------------------------------------------------------------------------------! !---------------- DMM [OME-1] sub-mechanism ------------------------------------! !-------------------------------------------------------------------------------! ! Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism ! Jacobs et al; Combustion and Flame 205 (2019) 522–53 ! 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 9.329E+04/ ! TROE/1.0 1.0E-30 880.0/ ! Jacobs 2019 | Sun 2017 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/4.5/CH3OCH2OCH3/5.0/ ! Griffith & Barnard ! CH3OCH2OCH3(+M)=CH3OCH2+CH3O(+M) 1.24E+25 -2.29 85330.0 ! Sun 2017 | analogy to the reaction CH3CH2OCH2CH3=CH3CH2O+CH3CH2 from reference 2 LOW/3.55E+83 -18.70 9.864E+04/ ! Yasunaga: c2h5oc2h5(+m)<=>c2h5+c2h5o(+m), CnF, Vol158 1032-1036, 2011 TROE/9.0E-6 506.0 1.14E+10 2.470E+03/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/4.5/CH3OCH2OCH3/5.0/ ! Griffith & Barnard ! CH3OCH2OCH3(+M)=>CH3OH+CH3+HCO(+M) 1.00E+14 0.00 65200.000 ! AUTHOR: Sakai/DEE/Yasunaga ! Sakai/DEE/Yasunaga:JPCA114(2010)9098-9109/CnF2011 LOW / 5.72E+96 -23.04 8.081E+04 / ! LOW-PRESSURE-LIMIT TROE / 1.1757E-03 3.7912E+02 1.581E+07 4.7279E+03 / ! TROE PARAMETERS H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/4.5/CH3OCH2OCH3/5.0/ ! Griffith & Barnard ! CH3OCH2OCH3(+M)=CH3OCH3-DME+CH2O(+M) 1.0E+14 0.00 65210.0 ! analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4 from reference 2 LOW/5.72E+96 -23.0 80813.0/ ! Sakai/DEE & He/DMM analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4, TROE/1.17E-3 379.0 1.58E+7 4730.0/ ! Jacobs 2019 | Sun 2017 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/4.5/CH3OCH2OCH3/5.0/ ! Griffith & Barnard ! !----------------------------------------------------------------------------! ! Jacobs et al; Combustion and Flame 205 (2019) 522–53 unimolecular decomposition RH CH3OCH2OCH3<=>CH3OCH2OCH2+H 1.895E+17 0.00 9.812E+04 ! Rocha/DME ECM17:analogy to the reaction CH3OCH3=CH3CH2+H, CH3OCH2OCH3<=>CH3OCHOCH3+H 1.895E+17 0.00 9.812E+04 ! Rocha/DME ECM17:analogy to the reaction CH3CH2OCH2CH3=CH3CH2OH+C2H4, !Theoretical prediction of rate coefficients and reassessment of the dimethyl ether combustion mechanism, European Combustion Meeting, Dubrovnik, Croatia (2017) April 18-21. !----------------------------------------------------------------------------! !hydrogen abstractions and b-scissions ! CH3OCH2OCH3+H=CH3OCH2OCH2+H2 8.297E+04 2.898 5.203E+03 ! 2.297E+04 [8.297E+04] | 500–2000 K | Kopp 2018; Combustion and Flame 189 (2018) 433–442 CH3OCH2OCH3+H=CH3OCHOCH3+H2 5.207E+07 1.886 5.256E+03 ! 5.207E+07 | 500–2000 K | Kopp 2018; Combustion and Flame 189 (2018) 433–442 CH3OCH2OCH3+OH=CH3OCH2OCH2+H2O 6.063E+01 3.498 -2.206E+03 ! He et al.; Fuel 212 (2018) 223-235 | 1.0 x A R1 CH3OCH2OCH3+OH=CH3OCHOCH3+H2O 1.892E+04 2.721 -1.243E+03 ! He et al.; Fuel 212 (2018) 223-235 | 1.0 x A R2 !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+O=CH3OCH2OCH2+OH 5.43E+06 2.148 3.080E+03 ! Vermeire et al. Combust. Flame 190 (2018) 270-283. CH3OCH2OCH3+O=CH3OCHOCH3+OH 1.10E+06 2.450 2.820E+03 ! Vermeire et al. Combust. Flame 190 (2018) 270-283. CH3OCH2OCH3+CH3=CH3OCH2OCH2+CH4 1.458E-02 4.246 7.543E+03 ! 500–2000 K / Kopp 2018; Combustion and Flame 189 (2018) 433–442 CH3OCH2OCH3+CH3=CH3OCHOCH3+CH4 1.301E+02 3.123 7.985E+03 ! 500–2000 K / Kopp 2018; Combustion and Flame 189 (2018) 433–442 CH3OCH2OCH3+HO2=CH3OCH2OCH2+H2O2 2.000E+13 0.00 1.650E+04 ! He 2018; ! 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 ! He 2018; ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Liu 2013/Rodriguez 2015 CH3OCH2OCH3+HCO=CH3OCH2OCH2+CH2O 3.680E+13 0.00 24713.192 ! Vermeire/DMM CnF 190 (2018) 270-283 CH3OCH2OCH3+HCO=CH3OCHOCH3+CH2O 5.420E+13 0.00 22968.450 ! Vermeire/DMM CnF 190 (2018) 270-283 ! CH3OCH2OCH3+CH2OCHO=CH3OCH2OCH2+CH3OCHO 9.560000E+011 +0.0000000E+000 +17088.909 ! Vermeire/DMM, CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCO=CH3OCH2OCH2+CH3OCHO 4.040000E+012 +0.0000000E+000 +15989.483 ! Vermeire/DMM, CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCH2=CH3OCH2OCH2+CH3OCH3-DME 1.300000E+012 +0.0000000E+000 +19168.259 ! Vermeire/DMM, CnF 190 (2018) 270-283, ! CH3OCH2OCH3+CH2OCHO=CH3OCHOCH3+CH3OCHO 2.5600000E+011 +0.0000000E+000 +14746.653 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-2838 CH3OCH2OCH3+CH3OCO=CH3OCHOCH3+CH3OCHO 1.0800000E+012 +0.0000000E+000 +13647.227 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCH2=CH3OCHOCH3+CH3OCH3-DME 3.5200000E+011 +0.0000000E+000 +16826.003 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! !CH3OCH2OCH3+O2=CH3OCH2OCH2+HO2 2.000E+13 0.00 4.560E+04 ! He et al.; Fuel 212 (2018) 223–235 | Reference 9 [SAE Tech Pap 2012-01-1053] !CH3OCH2OCH3+O2=CH3OCHOCH3+HO2 3.330E+12 0.00 4.354E+04 ! He et al.; Fuel 212 (2018) 223–235 | Reference 9 [SAE Tech Pap 2012-01-1053] CH3OCH2OCH3+O2=CH3OCH2OCH2+HO2 1.880E+04 2.822 4.259E+04 ! Vermeire et al.; Combust. Flame 190 (2018) 270-283 | Sun 2018 | Jacobs 2019 CH3OCH2OCH3+O2=CH3OCHOCH3+HO2 1.260E+07 1.995 4.034E+04 ! Vermeire et al.; Combust. Flame 190 (2018) 270-283 | Sun 2018 | Jacobs 2019 ! CH3OCH2OCH3+CH3O=CH3OCH2OCH2+CH3OH 9.800E+02 2.931 3.441E+03 ! Vermeire et al. Combust. Flame 190 (2018) 270-283 | Sun 2018 CH3OCH2OCH3+CH3O=CH3OCHOCH3+CH3OH 3.380E+05 2.126 4.493E+03 ! Vermeire et al. Combust. Flame 190 (2018) 270-283 | Sun 2018 ! CH3OCH2OCH3+CH3O2=CH3OCH2OCH2+CH3O2H 2.640E+01 3.557 1.269E+04 ! 1.320E+01 | Sun 2018; Combustion and Flame 193 (2018) 491–501 ! assumed to be the same with hydrogen abstractions by HO2 CH3OCH2OCH3+CH3O2=CH3OCHOCH3+CH3O2H 4.520E+02 3.163 1.175E+04 ! 2.260E+02 | Sun 2018; Combustion and Flame 193 (2018) 491–501 ! assumed to be the same with hydrogen abstractions by HO2 !Sun 2018; Combustion and Flame 193 (2018) 491–501; assumed to be the same with hydrogen abstractions by OH !Jacobs 2019; Combustion and Flame 205 (2019) 522–533; A*0.8 = CH3OCH2OCH3+HO2 | in this work also used 80 % of CH3OCH2OCH3+HO2 ! CH3OCH2OCH3+CH2OH=CH3OCH2OCH2+CH3OH 2.240E+12 0.000 19646.270 ! Vermeire et al. Combust. Flame 190 (2018) 270-283 CH3OCH2OCH3+CH2OH=CH3OCHOCH3+CH3OH 6.050E+11 0.000 17304.014 ! Vermeire et al. Combust. Flame 190 (2018) 270-283 ! CH3OCH2OCH3+OCHO=CH3OCH2OCH2+HOCHO 1.000E+13 0.00 1.769E+04 ! Jacobs 2019; Combustion and Flame 205 (2019) 522–533 CH3OCH2OCH3+OCHO=CH3OCHOCH3+HOCHO 1.000E+13 0.00 1.769E+04 ! Jacobs 2019; Combustion and Flame 205 (2019) 522–533 ! CH3OCH2OCH2=CH3OCH2+CH2O 3.108E+35 -7.205 30972.400 ! Jacobs 2019, This study based on Kopp/DMM | CnF 189 (2018) 433-442 PLOG /0.0100 8.338E+27 -5.685 23840.900/ ! PLOG /0.0200 1.301E+29 -5.937 24765.000/ ! PLOG /0.0500 5.820E+30 -6.276 26210.500/ ! PLOG /0.1000 9.039E+31 -6.514 27332.100/ ! PLOG /0.2000 1.676E+33 -6.787 28442.800/ ! PLOG /0.5000 4.477E+34 -7.064 29925.300/ ! PLOG /1.0000 3.108E+35 -7.205 30972.400/ ! PLOG /2.0000 1.257E+36 -7.280 31914.800/ ! PLOG /5.0000 3.101E+36 -7.266 32950.100/ ! PLOG /10.000 1.860E+36 -7.108 33474.600/ ! PLOG /20.000 3.947E+35 -6.823 33750.300/ ! PLOG /50.000 6.750E+33 -6.198 33629.600/ ! PLOG /100.00 1.200E+32 -5.615 33263.800/ ! PLOG /500.00 1.305E+13 0.218 25699.800/ ! ! CH3OCH2OCH2=CH3OCHO+CH3 9.294E+39 -9.923 4.040E+04 ! Jacobs 2019 | Kopp et al. Combust. Flame 189 (2018) 433-442 PLOG /0.01 3.773E+35 -9.997 31719.3/ ! PLOG /0.10 1.255E+35 -9.160 34762.7/ ! PLOG /1.00 9.294E+39 -9.923 40406.7/ ! PLOG /10.0 2.463E+38 -8.824 43229.8/ ! PLOG /100.0 8.417E+30 -6.113 43021.1/ ! ! CH3OCH2OCH2=CH3OCHOCH3 1.189E-170 53.76 -4.195E+04 ! Jacobs 2019 | Kopp et al. Combust. Flame 189 (2018) 433-442. PLOG / 0.10 2.763E-146 45.404 -3.583E+04/ ! PLOG / 1.00 1.189E-170 53.769 -4.195E+04/ ! PLOG / 10.0 7.096E-119 38.106 -2.226E+04/ ! PLOG / 100.0 7.867E-32 11.753 1.193E+04/ ! ! !-----------------------------------------------------------------------------! !-------------------LOW TEMPERATURE CHEMISTRY---------------------------------! ! Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism ! Jacobs et al; Combustion and Flame 205 (2019) 522–53 !==== R1 // DMM1 =============================================================! !--- \R1+O2: R1O2 ------------------------------------------------------------! CH3OCH2OCH2+O2<=>CH3OCH2OCH2O2 1.130E+28 -5.24 4.088E+03 ! Burke/DME/AramcoMech2.0!\REF: CH3OCH2+O2=CH3OCH2O2 !\COMMENT: PLOG / 1.000E-03 1.120E+18 -3.370 -4.2940000E+003 / ! CH3OCH2OCH2OO = CH3OCH2OCH2O2 PLOG / 1.000E-02 1.330E+21 -3.950 -2.6150000E+003 / PLOG / 1.000E+00 1.130E+28 -5.240 4.0880000E+003 / PLOG / 2.000E+00 3.910E+27 -5.000 4.5120000E+003 / PLOG / 1.000E+01 2.750E+24 -3.870 4.2900000E+003 / PLOG / 2.000E+01 2.970E+22 -3.230 3.7810000E+003 / PLOG / 5.000E+01 5.190E+19 -2.350 2.9080000E+003 / PLOG / 1.000E+02 5.430E+17 -1.730 2.2100000E+003 / ! !--- \DMM1: R1+RO2 CH3OCH2OCH2+CH3OCH2OCH2O2<=>CH3OCH2OCH2O+CH3OCH2OCH2O 9.0000000E+012 +0.0000000E+000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1; 0 CH3OCH2OCH2+CH3OCO2HOCH3<=>CH3OCH2OCH2O+CH3OCOHOCH3 9.0000000E+012 +0.0000000E+000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2; !--- \DMM1: R1+R CH3OCH2OCH2+CH3O<=>CH3OCH2OCH3+CH2O 2.4100000E+013 +0.0000000E+000 +0.0000000E+000 ! Burke/DME/AramcoMech2.0 CH3OCH2+CH3O<=>CH3OCH3+CH2O; CH3OCH2OCH2+HO2<=>CH3OCH2OCH2O+OH 9.0000000E+012 +0.0000000E+000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) C5H11-1; CH3OCH2OCH2+CH3O2<=>CH3OCH2OCH2O+CH3O 9.0000000E+012 +0.0000000E+000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) C5H11-1; ! !---\R1O2: Q1O2H --- CH3OCH2OCH2O2<=>CH2OCH2OCH2O2H 6.7000000E+007 +0.5850000E+000 +14125.238 ! Vermeire/DMM CnF 190 (2018) 270-283, CH3OCH2OCH2O2<=>CH3OCHOCH2O2H 5.3700000E+008 +0.7650000E+000 +14651.051 ! Vermeire/DMM CnF 190 (2018) 270-283, ! !---\R1O2+R'O2 --- CH3OCH2OCH2O2+CH3OCH2OCH2O2=>CH3OCH2OCH2O+CH3OCH2OCH2O+O2 1.5470000E+023 -4.5000000E+000 +0.0000000E+000 ! Burke/DME/AramcoMech2.0 | 2*CH3OCH2O2=2*CH3OCHO+O2; CH3OCH2OCH2O2H+O2<=>CH3OCH2OCH2O2+HO2 3.7460000E+013 -0.7910000E+000 +33620.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) ! C5H11O2H-1+O2<=>C5H11O2-1+HO2; CH3OCH2OCH2O2H+HO2<=>CH3OCH2OCH2O2+H2O2 2.4000000E+012 +0.0000000E+000 +10000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) ! C5H11O2H-1+HO2<=>C5H11O2-1+H2O2; CH3OCH2OCH2O2+CH3O2=>CH3OCH2OCH2O+CH3O+O2 1.4000000E+016 -1.6100000E+000 +1860.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) ! C5H11O2-1+CH3O2=>O2+C5H11O-1+CH3O; ! CH3OCH2OCH2O2+CH3OCO2HOCH3=>CH3OCH2OCH2O+CH3OCOHOCH3+O2 1.5470000E+023 -4.5000000E+000 +0.0000000E+000 ! Burke/DME/AramcoMech2.0 | 2*CH3OCH2O2=2*CH3OCHO+O2; ! !---\R1O2H --- CH3OCH2OCH2O2+CH2O<=>CH3OCH2OCH2O2H+HCO 1.0000000E+012 +0.0000000E+000 +1.1660000E+004 ! Burke/DME/AramcoMech2.0 | CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO; CH3OCH2OCH2O2H<=>CH3OCH2OCH2O+OH 2.0000000E+016 +0.0000000E+000 +42000.000 ! This study ! !---\R1O --- CH3OCH2O+CH2O<=>CH3OCH2OCH2O 1.000000E+011 +0.0000000E+000 +7.9600000E+003 ! Burke/DME/AramcoMech2.0 CH3O+CH2O<=>CH3OCH2O; CH3OCH2OCH2O+O2<=>CH3OCH2OCHO+HO2 4.380000E-019 +9.5000000E+000 -5.5010000E+003 ! Burke/DME/AramcoMech2.0 CH3OCH2O+O2<=>CH3OCHO+HO2; CH3OCH2OCH2O<=>CH3OCH2OCHO+H 3.300000E+013 +4.0000000E-003 +2.6136300E+004 ! Burke/DME/AramcoMech2.0 CH3OCH2O<=>CH3OCHO+H; ! CH3OCHOCH2O2H<=>CH3OCH2OCHO+OH 1.620000E+008 +1.2800000E+000 +32839.388 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCH2OCH2O2<=>CH3OCH2OCHO+OH 2.820000E+006 +1.9700000E+000 +34894.800 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH2OCH2OCH2O2H<=>CH3OCH2OCHO+OH 8.540000E+012 -0.2300000E+000 +17065.010 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 ! !####### \CH3OCH2OCHO (MMF) ####### CH3OCH2OCHO<=>CH3+OCH2OCHO 2.331000E+019 -0.6610000E+000 +8.41390000E+004 ! Burke/DME/AramcoMech2.0: DME=CH3+CH3O CH3OCH2OCHO<=>CH3O+CH2OCHO 2.331000E+019 -0.6610000E+000 +8.41390000E+004 ! Burke/DME/AramcoMech2.0: DME=CH3+CH3O CH3OCH2OCHO=CH3OCH3-DME+CO2 1.500000E+012 +0.0000000E+000 +59700.000 ! Alzuetta/MF CnF 160 (2013) 853-860 CH3OCHO=CH4+CO2(+M) ! CH3OCH2OCHO+H=CH2OCH2OCHO+H2 2.29660124457E+004 +2.89765378142 +5203.484508 ! \R1/DMM CH3OCH2OCHO+H=CH3OCH2OCO+H2 6.5000000E+005 +2.4000000E+000 +4.4710000E+003 ! MF AramcoMech2.0:CH3OCHO+H=CH3OCO+H2, CH3OCH2OCHO+H=CH3OCHOCHO+H2 5.20694001992E+007 +1.88554671016 +5256.645531 ! R3/DMM, CH3OCH2OCHO+OH=CH2OCH2OCHO+H2O 60.63727063 3.498027299 -2206.416322 ! HE/OME3 !\REF: Fuel 2012 (2018) 223-235: CH3OCH2OCHO+OH=CH3OCH2OCO+H2O 1.5800000E+007 +1.8000000E+000 +9.3400000E+002 ! MF AramcoMech2.0 CH3OCH2OCHO+OH=CH3OCHOCHO+H2O 18924.82581 2.721735826 -1243.862993 ! HE/OME3 !\REF: Fuel 2012 (2018) 223-235: CH3OCH2OCHO+O=CH2OCH2OCHO+OH 5.4300000E+006 +2.1480000E+000 +3080.780 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+O=CH3OCH2OCO+OH 2.7550000E+005 +2.4500000E+000 +2.8300000E+003 ! MF AramcoMech2.0 CH3OCH2OCHO+O=CH3OCHOCHO+OH 1.1000000E+006 +2.4500000E+000 +2820.268 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+O2=CH2OCH2OCHO+HO2 1.8800000E+004 +2.8220000E+000 +42590.820 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+O2=CH3OCH2OCO+HO2 1.0000000E+013 +0.0000000E+000 +4.9700000E+004 ! MF AramcoMech2.0 CH3OCH2OCHO+O2=CH3OCHOCHO+HO2 1.2600000E+007 +2.0000000E+000 +40344.168 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HO2=CH2OCH2OCHO+H2O2 1.3200000E+001 +3.5600000E+000 +12691.200 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HO2=CH3OCH2OCO+H2O2 4.8200000E+003 +2.6000000E+000 +1.3910000E+004 ! MF AramcoMech2.0 CH3OCH2OCHO+HO2=CH3OCHOCHO+H2O2 2.2600000E+002 +3.1600000E+000 +11759.080 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+CH3=CH2OCH2OCHO+CH4 1.4579826697E-002 +4.24575274623 +7543.74054 ! R1/DMM, CH3OCH2OCHO+CH3=CH3OCH2OCO+CH4 7.5500000E-001 +3.4600000E+000 +5.4810000E+003 ! MF AramcoMech2.0 CH3OCH2OCHO+CH3=CH3OCHOCHO+CH4 1.30134566746E+002 +3.12338199391 +7985.622975 ! R3/DMM, ! CH3OCH2OCHO+CH3O2=CH3OCHOCHO+CH3O2H 1.8100000E+002 +3.1600000E+000 +11759.080 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, A*.8 CH3OCH2OCHO+CH3O=CH3OCHOCHO+CH3OH 3.3800000E+005 +2.1300000E+000 +4493.308 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HCO=CH3OCHOCHO+CH2O 5.4200000E+013 +0.0000000E+000 +22968.450 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! CH3OCH2OCHO+CH3O2=CH2OCH2OCHO+CH3O2H 1.0600000E+001 +3.5600000E+000 +12691.200 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, Comment: A*.8 CH3OCH2OCHO+CH3O=CH2OCH2OCHO+CH3OH 9.8000000E+002 +2.9300000E+000 +3441.683 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HCO=CH2OCH2OCHO+CH2O 3.6800000E+013 +0.0000000E+000 +24713.192 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! CH3OCH2OCHO+CH3O2=CH3OCH2OCO+CH3O2H 4.8200000E+003 +2.6000000E+000 +1.3910000E+004 ! MF AramcoMech2.0 CH3OCH2OCHO+CH3O=CH3OCH2OCO+CH3OH 5.4800000E+011 +0.0000000E+000 +5.0000000E+003 ! MF AramcoMech2.0 CH3OCH2OCHO+HCO=CH3OCH2OCO+CH2O 5.4000000E+006 +1.9000000E+000 +1.7010000E+004 ! MF AramcoMech2.0 ! CH2O+CH2OCHO=CH2OCH2OCHO 1.5000000E+011 +0.0000000E+000 +1.1900000E+004 ! MF AramcoMech2.0:CH2O+HCO=CH2OCHO, CH3OCH2OCO=CH3OCH2+CO2 8.6900000E+017 -1.8100000E+000 +1.3656700E+004 ! MF AramcoMech2.0:CH3OCO=CH3+CO2 pmax, CH3OCH2OCO=CH3OCH2O+CO 2.8250000E+022 -3.4400000E+000 +2.3592400E+004 ! MF AramcoMech2.0:CH3OCO=CH3O+CO pmax, CH3OCHO+HCO=CH3OCHOCHO 1.5000000E+011 +0.0000000E+000 +1.1900000E+004 ! MF AramcoMech2.0:CH2O+HCO=CH2OCHO, CH3OCHOCHO=CH3+OCHOCHO 5.0050000E+010 +9.8600000E-001 +1.4949100E+004 ! R3/DMM OCHOCHO=HOCHO+CO 9.0000000E+013 +0.0000000E+000 +0.0000000E+000 ! MF AramcoMech2.0:CH3OCHO(+M)=CH3OH+CO(+M), !-------------------------------------------------------------------------------------------------- !---\Q1O2H=cyl+OH --- CH3OCHOCH2O2H<=>C3H6O3cy13+OH 4.6050000E+013 -0.3400000E+000 +15798.280 ! Vermeire/DMM CnF 190 (2018) 270-283, A*0.5(ring) CH2OCH2OCH2O2H<=>trioxan+OH 2.5100000E+016 -1.4500000E+000 +15607.070 ! Vermeire/DMM CnF 190 (2018) 270-283 ! !---\Q1O2H decomp --- ----------------------------------------------------------------------------- !Restored the rate constant to original values CH3OCHOCH2O2H<=>CH3+HO2CH2OCHO 1.4700000E+022 -3.5900000E+000 +16368.200 ! This study QM calculation !\COMMENT: A*1.65 PLOG /0.0100 8.242E+13 -1.881 10397.300/ ! PLOG /0.0200 4.073E+14 -2.002 10846.600/ ! PLOG /0.0500 2.861E+16 -2.400 12169.600/ ! PLOG /0.1000 2.261E+17 -2.579 12802.000/ ! PLOG /0.2000 8.364E+18 -2.927 13994.900/ ! PLOG /0.5000 2.352E+20 -3.237 15085.300/ ! PLOG /1.0000 8.909E+21 -3.590 16368.200/ ! PLOG /2.0000 1.491E+23 -3.862 17358.600/ ! PLOG /5.0000 1.061E+25 -4.269 18996.600/ ! PLOG /10.000 1.776E+26 -4.525 20206.800/ ! PLOG /20.000 1.527E+27 -4.701 21283.300/ ! PLOG /50.000 5.527E+27 -4.736 22408.300/ ! PLOG /100.00 5.624E+27 -4.652 22993.800/ ! PLOG /500.00 6.848E+11 +0.429 17979.400/ ! ! CH3OCHOCH2O2H<=>CH3OCHO+CH2O2H 3.6250000E+022 -3.6890000E+000 16739.800 ! PLOG /0.0100 2.021E+14 -1.944 10645.800/ ! PLOG /0.0200 1.038E+15 -2.066 11092.000/ ! PLOG /0.0500 8.417E+16 -2.474 12457.200/ ! PLOG /0.1000 7.002E+17 -2.656 13092.700/ ! PLOG /0.2000 2.852E+19 -3.011 14319.300/ ! PLOG /0.5000 8.805E+20 -3.330 15424.600/ ! PLOG /1.0000 3.625E+22 -3.689 16739.800/ ! PLOG /2.0000 6.703E+23 -3.970 17751.500/ ! PLOG /5.0000 5.395E+25 -4.389 19433.200/ ! PLOG /10.000 9.867E+26 -4.653 20677.400/ ! PLOG /20.000 9.212E+27 -4.835 21786.300/ ! PLOG /50.000 3.548E+28 -4.874 22947.600/ ! PLOG /100.00 3.814E+28 -4.795 23559.200/ ! PLOG /500.00 2.543E+12 +0.374 18486.100/ ! ! CH2OCH2OCH2O2H<=>CH2O+CH2OCH2O2H 3.3900000E+016 -1.2300000E+000 +23374.760 ! ! !---\Q1O2H+O2 --- CH2OCH2OCH2O2H+O2<=>O2CH2OCH2OCH2O2H 4.8700000E+012 -3.2000000E-001 +4.2800000E+002 ! Burke/DME/AramcoMech2.0, CH2OCH2O2H+O2<=>O2CH2OCH2O2H2, pmax; ! CH3OCHOCH2O2H+O2<=>CH3OCO2HOCH2O2H 3.39000000E+028 -5.2400000E+000 +4.0880000E+003 ! Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2+O2=CH3OCH2O; !A-Facor*3! PLOG /1.00E-03 3.360E+18 -3.37 -4.294E+03 / ! PLOG /1.00E-02 3.990E+21 -3.95 -2.615E+03 / ! PLOG /1.00E+00 3.390E+28 -5.24 4.088E+03 / ! PLOG /2.00E+00 1.173E+28 -5.00 4.512E+03 / ! PLOG /1.00E+01 8.250E+24 -3.87 4.290E+03 / ! PLOG /2.00E+01 8.910E+22 -3.23 3.781E+03 / ! PLOG /5.00E+01 1.557E+20 -2.35 2.908E+03 / ! PLOG /1.00E+02 1.629E+18 -1.73 2.210E+03 / ! ! !---\O2Q1O2H=Ket1+OH --- O2CH2OCH2OCH2O2H=HO2CH2OCH2OCHO+OH +5.68000000E+011 -0.0400000E+000 +18379.540 ! Vermeire/DMM ! CnF 190 (2018) 270-283 DUPLICATE O2CH2OCH2OCH2O2H=HO2CH2OCH2OCHO+OH +1.55000000E+002 +3.3100000E+000 +34177.800 ! Vermeire/DMM !CnF 190 (2018) 270-283 ! DUPLICATE O2CH2OCH2OCH2O2H<=>HO2CH2OCHOCH2O2H +5.37000000E+008 +0.7650000E+000 +14651.051 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! analogy CH3OCH2OCH2OO = CH3OCHOCH2OOH HO2CH2OCHOCH2O2H=>HO2CH2OCHO+CH2O+OH +6.77000000E+011 +0.3200000E+000 +13021.000 ! Vermeire/DMM ! CnF 190 (2018) 270-283 HO2CH2OCHOCH2O2H<=>C3H6O3cy13_O2H+OH +9.21000000E+013 -0.3400000E+000 +15798.280 ! Jacobs 2019 | 0.5 = original | Vermeire/DMM !\REF: CnF 190 (2018) 270-283 ! analogy: CH3OCHOCH2OOH<=>C3H6O3cy13+OH ! ! CH3OCO2HOCH2O2H<=>CH3OCO2H2OCHO+OH +9.4800000E+007 +1.0900000E+000 +18594.650 ! Vermeire/DMM ! CnF 190 (2018) 270-283 CH3OCO2HOCH2O2H<=>CH3OCO2CH2O2H+OH +2.0300000E+009 +1.2200000E+000 +37810.707 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! CH3OCOOCH2OOH: decomp-R3 CH3OCO2HOCH2O2H<=>CH3OCO2HHOCH2O2 +5.7800000E+013 -0.8990000E+000 +16781.000 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! CH3OCOOHHOCH2OO: decomp-R3 CH3OCO2HOCH2O2H<=>CH2OCO2HHOCH2O2H +1.8500000E+006 +1.5350000E+000 +17238.000 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! analog R3O2=Q3O2H, CH2OCO2HHOCH2O2H=>HO2CH2OCHO+CH2O+OH +5.0200000E+010 +0.7320000E+000 +18614.000 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! analogy: CH3OCOOHHOCH2 = MF + FA + OH ! C3H7O6r_3=CH2O+HO2CH2OCHO+OH , CH2OCO2HHOCH2O2H=>trioxan_O2H+OH +2.5100000E+016 -1.4500000E+000 +15607.070 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! analogy: CH2OCH2OCH2OOH<=>trioxan+OH ! CH2OCO2HHOCH2O2H=>C3H6O3cy13_O2H+OH +1.1800000E+013 -0.2800000E+000 +19431.170 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! analogy: CH3OCOOHHOCH2<=>ring+OH ! (ring_OOH) trioxan_O2H=>CH2O+OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! This study | estimate ROOH= RO+OH C3H6O3cy13_O2H=>CH2O+OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! This study | estimate ROOH= RO+OH ! !------------------------------------------------------------------------------------------------------- !---\Ket1=oxy-Ket1+OH --- CH3OCO2H2OCHO<=>CH3OCOHOCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! This study ! estimate HO2CH2OCH2OCHO<=>OCH2OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! This study ! estimate OCH2OCH2OCHO<=>CH2O+OCH2OCHO +2.3300000E+013 +0.159 23398.660 ! Vermeire/DMM ! CnF 190 (2018) 270-283 ! C3H5O4r_7=OCH2OCHO+CH2O ! !---\oxy-Ket1 decomp --- CH3OCOHOCHO<=>CH3OCHO+OCHO +1.5300000E+011 +0.3210000E+000 +7646.000 ! Vermeire/DMM CnF 190 (2018) 270-283 CH3OCOHOCHO<=>CH3O+OCHOCHO +2.6900000E+008 +1.6090000E+000 +10568.000 ! Vermeire/DMM CnF 190 (2018) 270-283 ! C3H5O4r_4=CH3O+C2H2O3_1; ! !---\cyl+OH and +HO2 --- C3H6O3cy13+OH=>CH3OCO+CH2O+H2O +3.3900000E+006 +2.0700000E+000 -521.000 ! HE/PODE3 Fuel 212 (2018) 223-235 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 C3H6O3cy13+OH=>CH3OCHO+HCO+H2O +3.3900000E+006 +2.0700000E+000 -521.000 ! HE/PODE3 Fuel 212 (2018) 223-235 ! C3H6O3cy13+HO2=>CH3OCO+CH2O+H2O2 +1.3300000E+013 +0.0000000E+000 +16500.000 ! HE/PODE3 Fuel 212 (2018) 223-235 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 C3H6O3cy13+HO2=>CH3OCHO+HCO+H2O2 +1.3300000E+013 +0.0000000E+000 +16500.000 ! HE/PODE3 Fuel 212 (2018) 223-235 ! ! trioxan+OH=>CH2O+CH2OCHO+H2O +3.3900000E+006 +2.0700000E+000 -521.000 ! HE/PODE3 REF: Fuel 212 (2018) 223-235 ! analogy to C2H4O2#4 + OH => H2O + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905; 2 trioxan+HO2=>CH2O+CH2OCHO+H2O2 +1.3300000E+013 +0.0000000E+000 +16500.000 ! HE/PODE3 REF: Fuel 212 (2018) 223-235 ! analogy to C2H4O2#4 + OOH => H2O2 + HCHO + CHO in Rodriguez et al., JPCA 2015, 119, 7905 !==== R3/DMM2 !--- \DMM2: R3 beta-reactions --- CH3OCHOCH3=CH3OCHO+CH3 1.871E+16 -1.889 10983.200 ! Kopp/DMM CnF 189 (2018) 433-442 PLOG / 0.0100 8.103E+10 -0.943 7409.000/ ! PLOG / 0.0200 2.344E+11 -0.994 7650.200/ ! PLOG / 0.0500 6.356E+12 -1.267 8617.200/ ! PLOG / 0.1000 2.380E+13 -1.351 8959.100/ ! PLOG / 0.2000 9.589E+13 -1.444 9337.800/ ! PLOG / 0.5000 3.182E+15 -1.748 10448.900/ ! PLOG / 1.0000 1.871E+16 -1.889 10983.200/ ! PLOG / 2.0000 3.609E+17 -2.157 11991.000/ ! PLOG / 5.0000 1.208E+19 -2.472 13213.500/ ! PLOG / 10.000 1.280E+20 -2.687 14026.300/ ! PLOG / 20.000 1.954E+21 -2.932 15091.200/ ! PLOG / 50.000 4.772E+22 -3.213 16421.200/ ! PLOG / 100.00 3.469E+23 -3.371 17385.500/ ! PLOG / 500.00 5.005E+10 0.986 14949.100/ ! ! CH3OCHOCH3=CH3OCH2+CH2O 4.8000000E-024 +8.4830000E+000 +19312.000 ! Kopp/DMM ! CnF 189 (2018) 433-442 PLOG/10.0000 +4.8000000E-024 +8.4830000E+000 +19312.000/ ! PLOG/100.000 +3.1200000E-001 +2.3470000E+000 +30854.500/ ! ! !--- \R3+O2: R3O2 --- !CH3OCH2+O2=CH3OCH2O2 | A-Facor*3 CH3OCHOCH3+O2=CH3OCO2HOCH3 3.3900000E+028 -5.2400000E+000 +4.0880000E+003 ! Burke/DME/AramcoMech2.0 ! CH3OCH2+O2=CH3OCH2O2 PLOG / 1.00E-03 1.120E+18 -3.37 -4.294E+03 / ! PLOG / 1.00E-02 1.330E+21 -3.95 -2.615E+03 / ! PLOG / 1.00E+00 1.130E+28 -5.24 4.088E+03 / ! PLOG / 2.00E+00 3.910E+27 -5.00 4.512E+03 / ! PLOG / 1.00E+01 2.750E+24 -3.87 4.290E+03 / ! PLOG / 2.00E+01 2.970E+22 -3.23 3.781E+03 / ! PLOG / 5.00E+01 5.190E+19 -2.35 2.908E+03 / ! PLOG / 1.00E+02 5.430E+17 -1.73 2.210E+03 / ! ! !--- \DMM2: R3+R3O2 CH3OCHOCH3+CH3OCO2HOCH3<=>CH3OCOHOCH3+CH3OCOHOCH3 9.000E+12 0.000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) | C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2; CH3OCHOCH3+CH3OCH2OCH2O2<=>CH3OCOHOCH3+CH3OCH2OCH2O 9.000E+12 0.000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) | C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2; CH3OCHOCH3+HO2<=>CH3OCOHOCH3+OH 9.000E+12 0.000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017): CH3OCHOCH3+CH3O2<=>CH3OCOHOCH3+CH3O 9.000E+12 0.000 -1000.000 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !R3+R1O2 s.DMM1 !--- \DMM2: R3+R CH3OCHOCH3+CH3O<=>CH3OCH2OCH3+CH2O 2.410E+13 0.000 0.000E+00 ! Burke/DME/AramcoMech2.0 CH3OCH2+CH3O<=>CH3OCH3+CH2O !---\R3O2: Q3O2H --- CH3OCO2HOCH3<=>CH3OCO2H2OCH2 1.850E+06 1.535 17238.000 ! Vermeire/DMM CnF 190 (2018) 270-28 !---\R3O2+R'O2 --- CH3OCO2HOCH3+CH3OCO2HOCH3<=>CH3OCOHOCH3+CH3OCOHOCH3+O2 1.547E+23 -4.500 0.000E+00 ! Burke/DME/AramcoMech2.0 | 2*CH3OCH2O2=2*CH3OCHO+O2; !R3O2+R1O2 s.DMM1 CH3OCOOHHOCH3+O2<=>CH3OCO2HOCH3+HO2 4.380E+13 -0.812 3.364E+04 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2H-3+O2<=>C5H11O2-3+HO2; CH3OCOOHHOCH3+HO2<=>CH3OCO2HOCH3+H2O2 2.400E+12 0.000 1.000E+04 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2H-1+HO2<=>C5H11O2-1+H2O2; CH3OCO2HOCH3+CH3O2=>CH3OCOHOCH3+CH3O+O2 1.400E+16 -1.610 1.860E+03 ! Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2-1+CH3O2=>O2+C5H11O-1+CH3O; ! !---\R3O2H --- CH3OCO2HOCH3+CH2O<=>CH3OCOOHHOCH3+HCO 1.000E+12 0.000 1.166E+004 ! Burke/DME/AramcoMech2.0 CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO; CH3OCOOHHOCH3<=>CH3OCOHOCH3+OH 2.000E+16 0.000 4.200E+04 ! This study | estimate !---\R3O --- CH3OCHO+CH3O<=>CH3OCOHOCH3 1.000E+11 0.00 7.960E+03 ! Burke/DME/AramcoMech2.0 CH3O+CH2O<=>CH3OCH2O CH3OCOHOCH3+O2<=>CH3OCO2CH3+HO2 4.380E-19 9.50 -5.501E+003 ! Burke/DME/AramcoMech2.0 CH3OCOHOCH3<=>CH3OCO2CH3+H 3.300E+13 4.00E-03 2.613E+004 ! Burke/DME/AramcoMech2.0 CH3OCO2HOCH3<=>CH3OCO2CH3+OH 1.670E+07 1.773 3.4416E+04 ! Vermeire/DMM CnF 190 (2018) 270-28\REF: C3H7O4r=C3H6O3+OH CH3OCO2H2OCH2<=>CH3OCO2CH3+OH 4.860E+04 2.360 3.1859E+04 ! Vermeire/DMM CnF 190 (2018) 270-28 ! !######### \CH3OCO2CH3(DMC) ############ CH3OCO2CH3<=>CH3OCH3-DME+CO2 5.000E+011 0.19 6.980E+04 ! P.A. Glaude, Proc. Combust. Inst. 30 1095-1102 2004 CH3OCO2CH3+O2<=>CH3OCO2CH2+HO2 4.200E+013 0.00 5.350E+04 ! CH3OCO2CH2+H<=>CH3OCO2CH3 5.000E+013 0.00 0.000E+00 ! CH3OCO+CH3O<=>CH3OCO2CH3 3.000E+013 0.00 0.000E+00 ! CH3OCO2+CH3<=>CH3OCO2CH3 3.000E+013 0.00 0.000E+00 ! ! CH3OCO2CH3+OH<=>CH3OCO2CH2+H2O 7.020E+007 1.61 -3.500E+01 ! CH3OCO2CH3+H<=>CH3OCO2CH2+H2 9.750E+005 2.40 4.471E+03 ! CH3OCO2CH3+CH3<=>CH3OCO2CH2+CH4 4.060E+004 2.26 7.287E+03 ! CH3OCO2CH3+O<=>CH3OCO2CH2+OH 7.160E+004 2.71 2.110E+03 ! CH3OCO2CH3+HO2<=>CH3OCO2CH2+H2O2 8.400E+012 0.00 1.770E+04 ! CH3OCO2CH3+CH3O2<=>CH3OCO2CH2+CH3O2H 8.400E+012 0.00 1.770E+04 ! CH3OCO2CH3+CH3O<=>CH3OCO2CH2+CH3OH 3.160E+011 0.00 7.000E+03 ! CH3OCO2CH3+C2H3<=>CH3OCO2CH2+C2H4 1.000E+012 0.00 1.800E+04 ! CH3OCO2CH3+C2H5<=>CH3OCO2CH2+C2H6 1.000E+011 0.00 1.340E+04 ! ! CH3OCO2CH3+H=>CH3OCO2H+CH3 3.790E+016 -1.39 5.402E+03 ! ! CH3OCO2H+OH<=>CH2OCO2H+H2O 5.250E+009 0.97 1.590E+03 ! CH3OCO2H+H<=>CH2OCO2H+H2 9.400E+004 2.75 6.280E+03 ! CH3OCO2H+CH3<=>CH2OCO2H+CH4 4.520E-001 3.65 7.154E+03 ! CH3OCO2H+O<=>CH2OCO2H+OH 9.650E+004 2.68 3.716E+03 ! ! CH2OCO2H=>CH2O+CO+OH 6.100E+021 -2.40 3.252E+04 ! ! CH3OCO+CH2O<=>CH3OCO2CH2 1.060E+011 0.00 7.350E+03 ! ! !------------------------------------------------------------------------------! !---\Q3O2H=cyl+OH --- CH3OCO2H2OCH2<=>C3H6O3cy13+OH 1.180E+13 -0.280 19431.170 ! Vermeire CnF 190 (2018) 270-283 !---\Q3O2H decomp --- CH3OCO2H2OCH2=>CH2O+CH3OCHO+OH 5.020E+10 0.730 18614.000 ! Vermeire CnF 190 (2018) 270-283 !---\Q3O2H+O2 --- CH3OCO2H2OCH2+O2<=>CH3OCO2HHOCH2O2 5.430E+17 -1.730 2.210E+03 ! Burke/DME/AramcoMech2.0 !---\O2Q3O2H=Ket3+OH --- CH3OCO2HHOCH2O2<=>CH3OCO2CH2O2H+OH 2.640E+10 0.810 17136.710 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCO2HHOCH2O2<=>CH3OCO2H2OCHO+OH 1.340E+04 2.930 36281.071 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCO2HHOCH2O2<=>CH2OCO2HHOCH2O2H 6.700E+07 0.585 14116.000 ! Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !---\Ket3=oxy-Ket3+OH --- CH3OCO2CH2O2H<=>CH3OCO2CH2O+OH 2.000E+16 0.000 42000.000 ! !---\oxy-Ket3 decomp --- CH3OCO2CH2O<=>CH3OCO2+CH2O 4.190E+11 0.785 25884.320 ! Vermeire CnF 190 (2018) 270-283 CH3OCO2CH2O<=>CH3OCO2H+HCO 5.120E+10 0.653 13479.923 ! Vermeire CnF 190 (2018) 270-283 CH3OCO2<=>CH3O+CO2 3.470E+12 0.303 14746.653 ! Vermeire CnF 190 (2018) 270-283 !-----------------------END of DMM [OME-1] sub-mechanism -----------------------! ! !----------- Chemiluminescence OH* MECHANISM -----------------------------------! H+O+M=OH*+M 1.500E+13 0.00 5.975E+03 ! T. Kathrotia 2010 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !Reaction Kinetics Modeling of OH*,CH*, and C2* Chemiluminescence; Phd Thesis; Ruprecht-Karls-Universit¨at Heidelberg, 2011 CH+O2=OH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis HCO+O=OH*+CO 2.890E+11 0.00 4.609E+02 ! T.Kathrotia 2011; Phd Thesis OH*=OH 1.450E+06 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis OH*+O2=OH+O2 2.100E+12 0.50 -4.824E+02 ! T.Kathrotia 2011; Phd Thesis OH*+H2=OH+H2 2.950E+12 0.50 -4.543E+02 ! T.Kathrotia 2011; Phd Thesis OH*+N2=OH+N2 1.080E+11 0.50 -1.243E+02 ! T.Kathrotia 2011; Phd Thesis OH*+AR=OH+AR 1.690E+12 0.00 4.137E+03 ! T.Kathrotia 2011; Phd Thesis OH*+H2O=OH+H2O 5.930E+12 0.50 -8.608E+02 ! T.Kathrotia 2011; Phd Thesis OH*+CO2=OH+CO2 2.750E+12 0.50 -9.680E+02 ! T.Kathrotia 2011; Phd Thesis OH*+CO=OH+CO 3.230E+12 0.50 -7.881E+02 ! T.Kathrotia 2011; Phd Thesis OH*+OH=OH+OH 6.010E+12 0.50 -7.652E+02 ! T.Kathrotia 2011; Phd Thesis OH*+H=OH+H 1.310E+12 0.50 -1.674E+02 ! T.Kathrotia 2011; Phd Thesis OH*+CH4=OH+CH4 3.360E+12 0.50 -6.360E+02 ! T.Kathrotia 2011; Phd Thesis !------------Chemiluminescence CH* MECHANISM -----------------------------------! C2H+O2=CH*+CO2 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis C2H+O=CH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis C2+OH=CH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis CH*=CH 1.860E+06 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis CH*+O2=CH+O2 2.486E+06 2.14 -1.719E+03 ! T.Kathrotia 2011; Phd Thesis CH*+CO2=CH+CO2 2.400E-01 4.30 -1.695E+03 ! T.Kathrotia 2011; Phd Thesis CH*+CO=CH+CO 2.440E+12 0.50 0.000E+00 ! T.Kathrotia 2011; Phd Thesis CH*+CH4=CH+CH4 1.730E+13 0.00 1.671E+02 ! T.Kathrotia 2011; Phd Thesis CH*+H2O=CH+H2O 5.300E+13 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis CH*+H=CH+H 2.010E+14 0.00 1.361E+03 ! T.Kathrotia 2011; Phd Thesis CH*+OH=CH+OH 7.130E+13 0.00 1.361E+03 ! T.Kathrotia 2011; Phd Thesis CH*+H2=CH+H2 1.470E+14 0.00 1.361E+03 ! T.Kathrotia 2011; Phd Thesis CH*+N2=CH+N2 3.030E+02 3.4 -3.821E+02 ! T.Kathrotia 2011; Phd Thesis CH*+AR=CH+AR 3.130E+11 0.00 0.000E+00 ! T.Kathrotia 2011; Phd Thesis !-------------------------------------------------------------------------------! !*******************************************************************************! !--------------------NOx Mechanism STARTS FROM HERE-----------------------------! !*******************************************************************************! ! PLOG reactions were introduced in present scheme based on rates given in ! ! the supplement of Lamoureux et al. 2016 but not used in there scheme ! !-----------------------N/N2 REACTIONS------------------------------------------! !-------------------------------------------------------------------------------! N2+M=N+N+M 1.890E+18 -0.85 2.250E+05 ! Lamoureux 2016 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ ! N+O+M=NO+M 7.600E+14 -0.10 -1.770E+03 ! Lamoureux 2016 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ ! N+NO2=N2O+O 1.800E+12 0.00 0.000E+00 ! Lamoureux 2016 N+O2=NO+O 5.841E+09 1.01 6.202E+03 ! Baulch 2005 A/6.400E+09 error (+/-0.2-0.5) 280-1500 K also used by Lamoureux 2016/Vandooren 1994 N+OH=NO+H 1.084E+14 -0.20 0.000E+00 ! Baulch 2005 A/1.084E+14 error (+/-0.1-0.4) 100-2500 K N+NO=N2+O 3.200E+13 0.00 0.000E+00 ! Baulch 2005 A/2.100E+13 error (+/-0.3) 210-3700 K also used by Tian 2009/KLIMIC2011 !------------------------------------------------------------------------------! !---------------NH REACTIONS---------------------------------------------------! !------------------------------------------------------------------------------! NH+H=N+H2 2.011E+13 0.00 0.000E+00 ! Baulch 2005 A/(3.011E+13) error (+/-0.3)/1500-2500K also used by Klaus 1997/Vandooren 1994 NH+O=NO+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 error (+/-0.3) NH+O=N+OH 3.000E+12 0.00 0.000E+00 ! Duynslaegher 2012 A/7.000E+12) NH+OH=HNO+H 4.000E+13 0.00 0.000E+00 ! Klaus 1997 also used by Duynslaegher 2012 /Dayma&Daguat 2006(A/2.000E+13) NH+OH=NO+H2 2.400E+13 0.00 0.000E+00 ! Klaus 1997 NH+OH=N+H2O 2.000E+09 1.20 5.978E+00 ! Klaus 1997 also used by Duynslaegher 2012 NH+O2=HNO+O 4.600E+05 2.00 6.500E+03 ! KLIMIC2011 cited Skreiberg 2004 NH+O2=NO+OH 1.300E+06 1.50 1.000E+02 ! KLIMIC2011 cited Skreiberg 2004 NH+NH=N2+H+H 2.500E+13 0.00 0.000E+00 ! Allen 1997 cited Mertens et al.; Int. J. Chem. Kinet. 21:1049 (1989); A/5.100E+13 NH+N=N2+H 3.000E+13 0.00 0.000E+00 ! KLIMIC2011 cited Skreiberg 2004 NH+NO=N2O+H 2.900E+14 -0.40 0.000E+00 ! Glarborg 1998; Combust. Flame 115 (1998) 1–27 NH+NO=N2+OH 2.690E+12 -0.072 -5.130E+02 ! KLIMIC2011 also used by Lamoureux 2016 ! ! NH+NO=N2O+H 2.700E+15 -0.78 2.000E+01 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. ! ! NH+NO=N2+OH 6.800E+14 -0.78 2.000E+01 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. ! NH+NO2=N2O+OH 4.100E+12 0.00 0.000E+00 ! KLIMIC2011 NH+NO2=HNO+NO 5.900E+12 0.00 0.000E+00 ! KLIMIC2011 NH+HONO=NH2+NO2 1.000E+13 0.00 0.000E+00 ! KLIMIC2011 NH+N2O=N2+HNO 2.000E+12 0.00 6.000E+03 ! Duynslaegher 2012 !------------------------------------------------------------------------------! !----------------------NH2 REACTIONS-------------------------------------------! !------------------------------------------------------------------------------! NH2+H=NH+H2 7.300E+13 0.00 5.000E+03 ! Baulch 2005!A/8.300E+13, error (+/-0.2) 1100-3000 NH2+O=HNO+H 4.500E+13 0.00 0.000E+00 ! Klaus 1997 A/7.500E+13, error (+/-0.3) NH2+O=NH+OH 7.000E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-0.3)also used by KLIMIC2011/Zhang 2011/Lamoureux 2016 DUPLICATE ! NH2+O=NH+OH 8.600E-01 4.00 1.673E+03 ! DUPLICATE ! NH2+O=NO+H2 5.000E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-1.0) NH2+OH=NH+H2O 2.000E+08 1.50 -4.567E+02 ! Klaus 1997 error (+/-1.0) NH2+HO2=H2NO+OH 5.000E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by KLIMIC2011 NH2+HO2=NH3+O2 9.200E+05 1.94 -1.152E+03 ! Skreiberg 2004 also used by KLIMIC2011 NH2+O2=H2NO+O 2.500E+11 0.50 2.958E+04 ! Skreiberg 2004 also used by KLIMIC2011/Zhang 2011 NH2+O2=HNO+OH 6.200E+07 1.20 3.510E+04 ! Skreiberg 2004 also used by Zhang 2011 /Lamoureux 2016 NH2+NH2=NH3+NH 5.636E+00 3.53 5.526E+02 ! KLIMIC2009 300-2500 K NH2+NH=NH3+N 9.574E+03 2.46 1.073E+02 ! KLIMIC2009 200-2500 K NH2+N=N2+H+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 also used by KLIMIC2011/Mathieu 2015/Duynslaegher 2012 NH2+NO=N2+H2O 2.800E+20 -2.70 1.258E+03 ! Miller and Glarborg 1999; IJCK 31: 757–765 also used by Zhang 2011 /Tian 2009/Duynslaegher 2012/Lamoureux 2016 NH2+NO=NNH+OH 3.800E+10 0.425 -8.140E+02 ! Miller and Glarborg 1999; IJCK 31: 757–765 also used by Zhang 2011 /Duynslaegher 2012/Lamoureux 2016 NH2+NO=N2O+H2 1.000E+13 0.00 3.370E+04 ! Duynslaegher 2012 NH2+NO2=N2O+H2O 1.600E+16 -1.40 2.680E+02 ! Park and Lin 1997; J. Phys. Chem. A 1997, 101, 2643-2647 NH2+NO2=H2NO+NO 6.500E+16 -1.40 2.680E+02 ! Park and Lin 1997; J. Phys. Chem. A 1997, 101, 2643-2647 NH2+HNO=NH3+NO 3.600E+06 1.60 -1.250E+03 ! Mebel 1996; J. Phys. Chem. 1996, 100, 7517-7525 751 NH2+HONO=NH3+NO2 7.110E+01 3.00 -4.941E+03 ! Mebel 1996; J. Phys. Chem. 1996, 100, 7517-7525 751 NH+NH=NH2+N 5.700E-01 3.88 3.420E+02 ! KLIMIC2009, 300-2500 K !------------------------------------------------------------------------------! !---------------------N2H2 REACTIONS-------------------------------------------! !------------------------------------------------------------------------------! N2H2+M=NNH+H+M 1.900E+27 -3.05 6.610E+04 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 M=N2 H2O/7/ ! N2H2+H=NNH+H2 8.500E+04 2.63 2.300E+02 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 Mathieu 2015 300-3000 K N2H2+O=NH2+NO 1.000E+13 0.00 0.000E+00 ! SKR/GLA04 JAM est KLIMIC2011 N2H2+O=NNH+OH 3.300E+08 1.50 4.970E+02 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+OH=NNH+H2O 5.900E+01 3.40 1.360E+03 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 N2H2+NO=N2O+NH2 4.000E+12 0.00 1.192E+04 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+NH=NNH+NH2 2.400E+06 2.00 -1.192E+03 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+NH2=NNH+NH3 8.800E-02 4.05 1.610E+03 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 NH2+NH=N2H2+H 4.300E+14 -0.272 -7.700E+01 ! KLIMIC09 200-2500 K NH2+NH2=N2H2+H2 4.000E+13 0.00 1.184E+04 ! Klaus 1997 cited Miller 1989 N2H2+HO2=NNH+H2O2 1.000E+13 0.00 1.987E+03 ! Allen 1997 cited Hanson 1984 N2H2+M=NH+NH+M 3.160E+16 0.00 9.935E+04 ! Allen 1997 cited Hanson 1984 !------------------------------------------------------------------------------! !--------------------------N2H4 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! NH2+NH2(+M)=N2H4(+M) 5.600E+14 -0.414 6.600E+01 ! KLIMIC09 LOW /1.6E+34 -5.49 1.987E+03/ ! TROE /0.31 1.0E-30 1.0E+30 1.0E+30/ ! N2H4+M=N2H3+H+M 1.000E+15 0.00 6.360E+04 ! Allen 1997 also used by Coppens 2007 N2/2.4/ NH3/3.0/ N2H4/4.0/ ! N2H4+H=N2H3+H2 7.000E+12 0.00 2.500E+03 ! SKR/GLA04 VAG95 N2H4+O=N2H2+H2O 4.400E+11 0.00 -1.270E+03 ! SKR/GLA04 VAG96 KLIMIC2011 N2H4+O=N2H3+OH 6.700E+08 1.50 2.851E+03 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H4+OH=N2H3+H2O 4.000E+13 0.00 0.000E+00 ! SKR/GLA04 HAR/ATK79 KLIMIC2011 N2H4+NH2=N2H3+NH3 3.900E+12 0.00 1.500E+03 ! SKR/GLA04 GEH/WAG71 KLIMIC2011 N2H4+H=NH2+NH3 4.460E+09 0.00 3.100E+03 ! Allen 1997 N2H4+N2H2=N2H3+N2H3 2.500E+10 0.50 2.980E+4 ! Allen 1997 N2H4+HO2=N2H3+H2O2 3.980E+13 0.00 1.990E+03 ! Allen 1997 N2H4+NH=N2H3+NH2 1.000E+12 0.00 1.990E+03 ! Allen 1997 !---------------------------N2H3 REACTIONS-------------------------------------! N2H3=N2H2+H 3.600E+47 -10.38 6.900E+04 ! SKR/GLA04 DEA/BOZ2000 1ATM M=N2 600-2500K N2H3+H=NH2+NH2 1.580E+12 0.00 0.000E+00 ! Allen 1997 N2H3+H=N2H2+H2 2.400E+08 1.50 -1.000E+01 ! SKR/GLA04 DEA/BOZ2000 N2H3+H=NH3+NH 1.000E+11 0.00 0.000E+00 ! Allen 1997 also used by Coppens 2007 N2H3+O=N2H2+OH 1.700E+08 1.50 -6.460E+02 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+O=NH2+HNO 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+O=>NH2+NO+H 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=N2H2+H2O 1.200E+06 2.00 -1.192E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=H2NN+H2O 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=NH3+HNO 1.000E+12 0.00 1.500E+04 ! SKR/GLA04 cited JAM est N2H3+HO2=N2H2+H2O2 1.400E+04 2.69 -1.600E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+HO2=N2H4+O2 9.200E+05 1.94 2.126E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH2=N2H2+NH3 9.200E+05 1.94 -1.152E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH2=H2NN+NH3 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH=N2H2+NH2 2.000E+13 0.00 0.000E+00 ! SKR/GLA04 JAM est N2H3+M=NH2+NH+M 5.000E+16 0.00 6.000E+04 ! Coppens 2007 N2H3+N2H2=N2H4+NNH 1.000E+13 0.00 9.940E+03 ! Allen 1997 N2H3+N2H3=NH3+NH3+N2 3.000E+12 0.00 0.000E+00 ! Coppens 2007 N2H2+N2H2=N2H3+NNH 1.000E+13 0.00 9.935E+03 ! Allen 1997 cited Hanson 1984 !-----------------------------H2NN REACTIONS-----------------------------------! NH2+NH2=H2NN+H2 7.200E+04 1.88 8.802E+03 ! KLIMIC09 H2NN=NNH+H 3.400E+26 -4.83 4.622E+04 ! SKR/GLA2004 cited DEA/BOZ2000 1 ATM also used by KLIMIC2011 H2NN+H=NNH+H2 4.800E+08 1.50 -8.940E+02 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+H=N2H2+H 7.000E+13 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O=NNH+OH 3.300E+08 1.50 -8.940E+02 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O=NH2+NO 7.000E+13 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+OH=NNH+H2O 2.400E+06 2.00 -1.192E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+OH=>NH2+NO+H 2.000E+12 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+HO2=>NH2+NO+OH 9.000E+12 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+HO2=NNH+H2O2 2.900E+04 2.69 -1.600E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O2=NH2+NO2 1.500E+12 0.00 5.961E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+NH2=NNH+NH3 1.800E+06 1.94 -1.152E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 !------------------------------------------------------------------------------! !-------------------------HNOH REACTIONS---------------------------------------! !------------------------------------------------------------------------------! H2NO+M=HNOH+M 1.100E+29 -4.00 4.400E+04 ! Skreiberg 2004 cited DEN/BOZ2000 also used by KLIMIC2011 also used by Tian 2009/Zhang 2011 H2O/10.0/ ! HNOH+M=HNO+H+M 2.000E+24 -2.80 5.893E+04 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 H2O/10.0/ ! HNOH+H=NH2+OH 4.000E+13 0.00 0.000E+00 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+H=HNO+H2 4.800E+08 1.50 3.780E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+O=HNO+OH 7.000E+13 0.00 0.000E+00 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 DUPLICATE ! HNOH+O=HNO+OH 3.300E+08 1.50 -3.580E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 DUPLICATE ! HNOH+OH=HNO+H2O 2.400E+06 2.00 -1.192E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+HO2=HNO+H2O2 2.900E+04 2.70 -1.600E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+O2=HNO+HO2 3.000E+12 0.00 2.500E+04 ! Skreiberg 2004 cited cited Miller 1999 also used by Tian 2009/Zhang 2011 HNOH+NH2=N2H3+OH 1.000E+01 3.50 -4.670E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NH2=H2NN+H2O 8.800E+16 -1.10 1.113E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NH2=NH3+HNO 1.800E+06 1.90 -1.152E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NO2=HONO+HNO 6.000E+11 0.00 2.000E+03 ! Skreiberg 2004 cited Miller 1999 also used by Tian 2009/Zhang 2011 !------------------------------------------------------------------------------! !---------------------------NH2OH REACTIONS------------------------------------! !------------------------------------------------------------------------------! NH2OH(+M)=NH2+OH(+M) 1.400E+20 -1.310 6.408E+04 ! KLIMIC09 ! 300-2500 K LOW /5.40E+37 -5.96 6.678E+04/ ! ! 450-2500 K TROE/0.35 1E-30 1E+30 1E+30/ ! NH2OH+H=HNOH+H2 4.800E+08 1.50 6.249E+03 ! KLIMIC09 DB HTRANS NH2OH+H=H2NO+H2 2.400E+08 1.50 5.067E+03 ! KLIMIC09 DB HTRANS NH2OH+O=HNOH+OH 3.300E+08 1.50 3.865E+03 ! KLIMIC09 DB HTRANS NH2OH+O=H2NO+OH 1.700E+08 1.50 3.010E+03 ! KLIMIC09 DB HTRANS NH2OH+OH=HNOH+H2O 1.500E+04 2.61 -3.537E+03 ! KLIMIC09 NH2OH+OH=H2NO+H2O 1.500E+05 2.28 -1.296E+03 ! KLIMIC09 NH2OH+NH2=HNOH+NH3 1.100E-01 4.00 -9.700E+01 ! KLIMIC09 NH2OH+NH2=H2NO+NH3 9.500E+00 3.42 -1.013E+03 ! KLIMIC09 NH2OH+NH=HNOH+NH2 2.900E-03 4.40 1.564E+03 ! KLIMIC09 NH2OH+NH=H2NO+NH2 1.500E-03 4.60 2.424E+03 ! KLIMIC09 NH2OH+HO2=HNOH+H2O2 2.900E+04 2.69 9.557E+03 ! KLIMIC09 DB HTRANS NH2OH+HO2=H2NO+H2O2 1.400E+04 2.69 6.418E+03 ! KLIMIC09 DB HTRANS HNOH+HNO=NH2OH+NO 1.000E+12 0.00 3.000E+03 ! Coppens 2007 also used by Mevel 2009/Konnov 2009 !------------------------------------------------------------------------------! !-----------------------NH3 REACTIONS------------------------------------------! !------------------------------------------------------------------------------! NH3(+M)=NH2+H(+M) 9.000E+16 -0.39 1.103E+05 ! Baulch 2005 A/2.800E+17 error (+/-0.5) 2000- 3000 K LOW/2.000E+16 0.00 9.315E+04/ ! Baulch 2005 A/1.820E+16 error(+/-0.3) 2000-3000 K M=AR TROE/ 0.42 4581.0 102.0 1.0E+14/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NH3(+M)=NH+H2(+M) 7.000E+15 -0.39 1.103E+05 ! Baulch 2005 error(+/-0.5) 2000-3000 K LOW/4.665E+14 0.00 9.315E+04/ ! Baulch 2005 error(+/-0.3) 2000-3000 K M=AR TROE/ 0.42 4581.0 102.0 1.0E+14/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NH3+H=NH2+H2 6.360E+05 2.39 1.017E+04 ! Klaus 1997 also used by KLIMIC2011/Lamoureux 2016 NH3+O=NH2+OH 1.626E+07 1.85 6.460E+03 ! Baulch 2005 error(+/-0.2-0.3) 300-2000 K NH3+OH=NH2+H2O 2.040E+06 2.04 5.660E+02 ! Klaus 1997 also used by KLIMIC2011/Lamoureux 2016/Zhang 2011 NH3+HO2=NH2+H2O2 3.000E+11 0.00 2.200E+04 ! Skreiberg 2004 also used by Zhang 2011/Lamoureux 2016 NH3+NH2=N2H3+H2 1.000E+11 0.50 2.160E+04 ! Coppens 2007 !------------------------------------------------------------------------------! !--------------------NNH REACTIONS---------------------------------------------! !------------------------------------------------------------------------------! NNH=N2+H 6.500E+07 0.00 0.000E+00 ! Miller and Glarborg 1999 also used by Tian 2009/Zhang 2011 NNH+H=N2+H2 1.000E+14 0.00 0.000E+00 ! KLIMIC2011 also used by Tian 2009/Zhang 2011/Lamoureux 2016 NNH+O=N2O+H 1.870E+14 -0.274 -2.200E+01 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=NH+NO 5.180E+11 0.388 -4.090E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=N2+OH 1.200E+13 0.145 -2.170E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+OH=N2+H2O 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O2=N2+HO2 2.000E+14 0.00 0.000E+00 ! Glarborg; CF 115:1–27 (1998) also used by Lamoureux 2016 NNH+O2=N2+H+O2 5.000E+13 0.00 0.000E+00 ! Glarborg; CF 115:1–27 (1998) also used by Lamoureux 2016/Tian 2009/Zhang 2011 NNH+NO=N2+HNO 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NH=N2+NH2 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NH2=N2+NH3 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NNH=N2H2+N2 1.000E+13 0.00 9.935E+03 ! Allen 1997 cited Hanson 1984 !------------------------------------------------------------------------------! !-------------------------HNO REACTIONS ---------------------------------------! !------------------------------------------------------------------------------! NO+H(+M)=HNO(+M) 1.520E+15 -0.41 0.000E+00 ! Rasmussen 2008;IJCK 40:454-480 also used by KLIMIC2011/Tian 2009/Zhang 2011 LOW/2.400E+14 0.206 -1.550E+03/ ! TROE /0.82 1.0E-30 1.0E+30 1.0E+30 / ! N2/1.60/ ! HNO+O=NO+OH 2.300E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by Tian 2009/KLIMIC2011/Lamoureux 2016 HNO+H=NO+H2 4.400E+11 0.72 6.500E+02 ! Skreiberg 2004 also used by KLIMIC2011/Lamoureux 2016/Tian 2009/Zhang 2011/Mathieu 2015 HNO+OH=NO+H2O 3.600E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by KLIMIC2011/Dayma&Daguat 2006/Lamoureux 2016/Tian 2009/Zhang 2011/ HNO+O2=NO+HO2 2.000E+13 0.00 1.600E+04 ! Skreiberg 2004 also used by KLIMIC2011/Lamoureux 2016/Tian 2009/Zhang 2011 HNO+N=NO+NH 1.000E+13 0.00 1.990E+03 ! Klaus 1997 also used by Lamoureux 2016/Mathieu 2015 HNO+N=N2O+H 5.000E+10 0.50 3.000E+03 ! Coppens 2007/Konnov 2009 HNO+NO=N2O+OH 2.000E+12 0.00 2.600E+04 ! Klaus 1997 also used by Dayma&Daguat 2006/Mueller 1999/Lamoureux 2016 HNO+NO2=HONO+NO 4.400E+04 2.60 4.040E+03 ! Rasmussen 2008;IJCK 40:454-480 also used by KLIMIC2009/Tian 2009//Dayma&Daguat 2006/Mathieu 2015sssssssss HNO+HNO=N2O+H2O 9.000E+08 0.00 3.100E+03 ! Glarborg 1998; CF 115,1-27 also used by Mueller 1999/KLIMIC2009/Tian 2009/Zhang 2011 HNO+NH=NH2+NO 5.000E+11 0.50 0.000E+00 ! Coppens 2007 also used by Konnov 2009 !------------------------------------------------------------------------------! !-------------------------HON REACTIONS----------------------------------------! !------------------------------------------------------------------------------! NCO+OH=HON+CO 5.300E+12 -0.07 5.126E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+M=NO+H+M 5.100E+19 -1.73 1.604E+04 ! Mathieu 2015 cited Dean and Bozzelli 2000 M=N2 AR/0.7/ H2O/7.0/ CO2/2.0/ ! HON+H=HNO+H 2.400E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+H=OH+NH 1.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O=OH+NO 7.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+OH=HONO+H 4.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O2=NO2+OH 1.000E+12 0.00 4.968E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 !------------------------------------------------------------------------------! !-------------------------NO REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! NO+OH(+M)=HONO(+M) 1.100E+14 -0.30 0.000E+00 ! Rasmussen ;IJCK 40: 454–480,2008 cited FUL/TRO98 also used by KLIMIC2011/Mendiara 2009 LOW / 3.392E+23 -2.51 0.000E+00/ ! FUL/TRO98 TROE/0.75 1.0E-30 1.0E+30 1.0E+30/ ! FUL/TRO98 [M=He,T=400K] !NO+OH(+M)=HONO(+M) 1.99E+12 -0.1 -721.0 ! !Low / 0.50800E+24 -0.25100E+01 -0.68000E+02 / ! !TROE / 0.38000E+00 0.90000E+04 0.10000E-14 0.10000E+16/ ! NO+HO2=NO2+OH 2.100E+12 0.00 -4.800E+02 ! Baulch 2005 A/2.100E+12s error (+/-0.15) 200-2000K also used by Mueller 1999/Dayma 2007/Mendiara 2009 !------------------------------------------------------------------------------! !------------------------NO2 REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! NO2+H2=HONO+H 1.300E+04 2.76 2.977E+04 ! Rasmussen ;IJCK 40: 454–480,2008 cited PAR/LIN98 also used by KLIMIC2011/Mendiara 2009 NO2+H2=HNO2+H 2.400E+00 3.73 3.240E+04 ! Rasmussen ;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011/Mendiara 2009 NO2+H=NO+OH 2.500E+14 0.00 6.760E+02 ! Baulch 2005 A/5.000E+14 error (+/-0.1-0.3) 230-800 K 2.500E+14 NO2+O=NO+O2 1.100E+14 -0.50 0.000E+00 ! Bemand 1974 also used by Mueller 1999/KLIMIC2011/Lamoureux 2016 NO+O(+M)=NO2(+M) 2.950E+14 -0.40 0.000E+00 ! Baulch 2005 error (+/-0.3) 200-2200 LOW/3.336E+20 -1.60 0.000E+00/ ! A/3.336E+20 error (+/-0.3) M=N2 TROE/0.80 1.0E-30 1.0E+30 1.0E+30/ ! Fc(+/-0.2) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NO2+OH(+M)=HONO2(+M) 3.000E+13 0.00 0.000E+00 ! Rasmussen;IJCK 40: 454–480,2008 also used by Mendiara 2009/KLIMIC2011 LOW/ 2.938E+25 -3.00 0.000E+00 / ! TROE /0.40 1.0E-30 1.0E+30 1.0E+30/ ! NO2+NO2=NO+NO+O2 4.500E+12 0.00 2.760E+04 ! Rasmussen;IJCK 40: 454–480,2008 cited PAR/LIN98 also used by Lamoureux 2016 NO2+HO2=HONO+O2 1.910E+00 3.32 3.044E+03 ! Rasmussen;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011/Tian 2009/Zhang2011/Mendiara 2009 NO2+HO2=HNO2+O2 1.850E+01 3.26 4.983E+03 ! Rasmussen;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011 !------------------------------------------------------------------------------! !-----------------------N2O REACTIONS------------------------------------------! !------------------------------------------------------------------------------! N2O(+M)=N2+O(+M) 1.300E+12 0.00 6.257E+04 ! Röhrig 1996 also used by Tian 2009/Zhang 2011/KLIMIC2011 LOW / 4.00E+14 0.000 5.660E+04/ ! N2/ 1.7/ O2/ 1.4/ CO2/ 3.0 / H2O / 12.0/ ! N2O+H=N2+OH 2.530E+10 0.00 4.550E+03 ! Powell 2010 modified the rate of Baulch 2005 DUPLICATE ! N2O+H=N2+OH 5.000E+14 0.00 1.810E+04 ! DUPLICATE ! N2O+O=NO+NO 9.200E+13 0.00 2.767E+04 ! Baulch 2005 A/9.200E+13 error(+/-0.2-0.4) 1000-4000K N2O+O=N2+O2 3.700E+12 0.00 1.593E+04 ! Baulch 2005 A/3.700E+12 error(+/-0.2-0.5) 1000-2500K N2O+OH=N2+HO2 1.300E-02 4.70 3.656E+04 ! Mebel et al.;IJCK 1996, 28, 693–703 also used by Tian 2009/KLIMIC2011/Zhang 2011 N2O+NO=NO2+N2 5.300E+05 2.20 4.628E+04 ! Mebel et al.;IJCK 1996, 28, 693–703 also used by Tian 2009/KLIMIC2011/Zhang 2011 N2O+N=N2+NO 1.000E+13 0.00 1.987E+04 ! Mathieu 2015 N2O+H=N2+OH* 1.600E+14 0.00 5.030E+04 ! Hidaka 1985 error (1.6+/-1) ! The Journal of Physical Chemistry, Vol. 89, No. 23, 1985 !------------------------------------------------------------------------------! !----------------------H2NO REACTIONS------------------------------------------! !------------------------------------------------------------------------------! H2NO+M=HNO+H+M 2.800E+24 -2.80 6.491E+04 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 /KLIMIC2011/Tian 2009/Zhang 2011 H2O/10.0/ ! H2NO+H=HNO+H2 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+H=NH2+OH 5.000E+13 0.00 0.000E+00 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+O=HNO+OH 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+OH=HNO+H2O 1.000E+14 0.00 0.000E+00 ! Glarborg 2000 also used by Lamoureux 2016/Tian 2009 H2NO+NO=HNO+HNO 2.000E+04 2.00 1.300E+04 ! Glarborg 2000 also used by Lamoureux 2016/Zhang 2011/Tian 2009/KLIMIC2011 H2NO+NH2=HNO+NH3 3.000E+12 0.00 1.000E+03 ! Glarborg 2000 also used by Lamoureux 2016 H2NO+HO2=HNO+H2O2 2.900E+04 2.70 -1.600E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+O2=HNO+HO2 3.000E+12 0.00 2.500E+04 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+NO2=HONO+HNO 6.000E+11 0.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 !------------------------------------------------------------------------------! !-------------------------HONO REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HONO+O=NO2+OH 1.200E+13 0.00 6.000E+03 ! Rasmussen; IJCK 40, 454–480 cited GLA/MIL98also used by Lamoureux 2016 HONO+H=HNO+OH 5.600E+10 0.90 5.000E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+H=NO+H2O 8.100E+06 1.90 3.850E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+OH=NO2+H2O 1.700E+12 0.00 -5.200E+02 ! Rasmussen; IJCK 40, 454–480 cited BUR/RAV92 also used by KLIMIC2011 Lamoureux 2016 HONO+NO2=HONO2+NO 2.000E+11 0.00 3.270E+04 ! Rasmussen; IJCK 40, 454–480 cited PAR/LIN98 HONO+HONO=NO+NO2+H2O 3.500E-01 3.64 1.214E+04 ! Rasmussen; IJCK 40, 454–480 cited MEB/MEL98 !------------------------------------------------------------------------------! !------------------------HNO2 REACTIONS----------------------------------------! !------------------------------------------------------------------------------! HNO2(+M)=HONO(+M) 2.500E+14 0.00 3.230E+04 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation LOW / 3.100E+18 0.0 3.150E+04 / ! TROE /1.149 1E-30 3.125E+03 1E+30 / ! HNO2+O=NO2+OH 1.700E+08 1.50 2000.0 ! Rasmussen; IJCK 40, 454–480 cited DEA/BOZ00 also used by KLIMIC2011 HNO2+OH=NO2+H2O 4.000E+13 0.00 0.000E+00 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation also used by Mendiara 2009/Klippenstein 2011 !------------------------------------------------------------------------------! !---------------------------NO3 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! NO2+O(+M)=NO3(+M) 3.500E+12 0.20 0.000E+00 ! Mendiara 2009 LOW / 2.500E+20 -1.50 0.000E+00 / ! M=N2 TROE /0.71 1.0E-30 1700.0 1.0E+30/ ! Fc=0.71*exp(-T/1700) NO2+NO2=NO3+NO 9.60E+09 0.70 2.090E+04 ! Mendiara and Glarborg 2009 NO3+H=NO2+OH 6.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+O=NO2+O2 1.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+OH=NO2+HO2 1.40E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+HO2=NO2+O2+OH 1.50E+12 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+NO2=NO+NO2+O2 5.00E+10 0.00 2.940E+03 ! Mendiara and Glarborg 2009 NO3+NO3=NO2+NO2+O2 5.12E+11 0.00 4.870E+03 ! Coppens 2007 NO3+HO2=HONO2+O2 5.55E+11 0.00 0.000E+00 ! Coppens 2007 !-------------------------HONO2 REACTIONS---------------------------------------! NO+HO2+M=HONO2+M 1.500E+24 -3.50 2.200E+03 ! Coppens 2007 also used by Konnov 2009 HONO2+H=H2+NO3 5.560E+08 1.53 1.640E+04 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+H=H2O+NO2 6.080E+01 3.29 6.290E+03 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+H=OH+HONO 3.820E+05 2.30 6.980E+03 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+OH=NO3+H2O 1.030E+10 0.00 -1.240E+03 ! Rasmussen; IJCK 40, 454–480 cited Lamb JJ Mozurkewich M Benson SW JPC 88:6441-6448 1984 HONO2+NH2=NH3+NO3 1.030E+21 -3.85 1.910E+02 ! Coppens 2007 also used by Konnov 2009 DUPLICATE ! HONO2+NH2=NH3+NO3 3.080E+01 3.22 -1.390E+02 ! DUPLICATE !-----------------------------CO/CO2/HCO REACTIONS-----------------------------! CO+N2O=N2+CO2 1.250E+12 0.00 1.729E+04 ! Dindi 1991; C&FLAME 87: 13-20 (1991) CO+NO2=NO+CO2 9.030E+13 0.00 3.380E+04 ! Allen 1997 HCO+NO=HNO+CO 7.200E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-0.150) also used by Tian 2009/Zhang 2011/Glarborg 2018 HCO+NO2=>NO+CO+OH 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) HCO+NO2=>NO+CO2+H 2.300E+13 0.00 0.000E+00 ! RAS/GLA2008 (70%) HCO+NO2=HONO+CO 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) HCO+HNO=CH2O+NO 5.800E-01 3.80 1.150E+02 ! Tian 2009 | Xu ZF Lin MC IJCK 36:205 2004 CO2+N=NO+CO 1.900E+11 0.00 3.400E+03 ! Klaus 1997 also used by Lamoureux 2016 !-------------------------CH2O REACTIONS---------------------------------------! CH2O+NO2=HONO+HCO 1.420E-07 5.64 9.220E+03 ! RASMUSSEN 2008 | Xu ZF Lin MC IJCK 35:184 2003 CH2O+NO2=HNO2+HCO 1.070E-01 4.22 1.985E+04 ! RASMUSSEN 2008 | Xu ZF Lin MC IJCK 35:184 2003 !--------------------------CH REACTIONS----------------------------------------! CH+N2=NCN+H 2.950E+12 0.00 1.691E+04 ! Vasudevan 2007, A/1.950E+12 also used by Lamoureux 2016 CH+NO=CO+NH 9.153E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO=HCO+N 6.865E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO=NCO+H 1.487E+13 0.00 0.000E+00 ! Baulch 2005 CH+NO=HCN+O 7.894E+13 0.00 0.000E+00 ! Baulch 2005 k(69%) CH+NO=CN+OH 1.144E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO2=HCO+NO 1.000E+14 0.00 0.000E+00 ! Coppens 2007 CH+N2O=HCN+NO 1.900E+13 0.00 -5.110E+02 ! Glarborg 1998 also used by Coppens 2007/Konnov 2009 CH+N=CN+H 1.300E+13 0.00 0.000E+00 ! Lamoureux 2016 !CH+N=CN+H 1.350E+12 0.41 0.000E+00 ! Daranlot et al.; Phys. Chem. Chem. Phys., 2013, 15, 13888-13896/ at room temperature and above CH+NH3=H2CN+H+H 4.400E+13 0.00 -6.300E+02 ! Mendiara 2009 CH+NH2=H2CN+H 3.000E+13 0.00 0.000E+00 ! Mathieu 2016, Fuel 182 (2016) 597–612 CH+NH=HCN+H 3.000E+13 0.00 0.000E+00 ! Mathieu 2016, Fuel 182 (2016) 597–612 !------------------------C REACTIONS-------------------------------------------! C+NO=CN+O 2.000E+13 0.00 0.000E+00 ! GLA/MIL98 also used by Lamoureux 2016 C+NO=CO+N 2.800E+13 0.00 0.000E+00 ! GLA/MIL98 also used by Lamoureux 2016 C+N2O=CN+NO 4.800E+12 0.00 0.000E+00 ! GLA/MIL98 also used by Mendiara 2009 !-------------------------CH2-1/CH2-3 REACTIONS--------------------------------! CH2-1+NO=HCN+OH 2.000E+13 0.00 0.000E+00 ! Glarborg 1998, C&F 115:1–27 (1998) CH2-1+NO=CH2-3+NO 1.000E+14 0.00 0.000E+00 ! Glarborg 1998, C&F 115:1–27 (1998) CH2-1+N2O=CH2O+N2 3.800E+13 0.00 0.000E+00 ! Mendiara 2009 CH2-1+HCN=CH3+CN 5.000E+13 0.00 0.000E+00 ! Glarborg 1998, C&F 115:1–27 (1998) CH2-3+N=HCN+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2-3+NO=HCNO+H 3.100E+12 0.00 -3.780E+00 ! Miller 2003, C&F 135 (2003) 357–362 CH2-3+NO=HCN+OH 3.900E+11 0.00 -3.780E+00 ! Miller 2003, C&F 135 (2003) 357–362 CH2-3+N2=HCN+NH 1.000E+13 0.00 7.400E+04 ! Mendiara 2009 CH2-3+NO2=CH2O+NO 5.900E+13 0.00 0.000E+00 ! Glarborg 1998:C&F 115(1–27) also used by Mendiara 2009 !---------------------------CH4 REACTIONS--------------------------------------! CH4+CN=CH3+HCN 3.733E+12 0.00 1.461E+03 ! DUPLICATE ! CH4+CN=CH3+HCN 1.324E+14 0.00 6.162E+03 ! DUPLICATE ! CH4+NH=CH3+NH2 9.000E+13 0.00 2.008E+04 ! Coppens 2007 CH4+NH2=CH3+NH3 1.500E+03 3.00 9.940E+03 ! CH4+NO2=CH3+HONO 1.100E-01 4.28 2.630E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 DUPLICATE ! Added in this work CH4+NO2=CH3+HONO 7.400E+01 3.42 3.310E+04 ! DUPLICATE CH4+NO2=CH3+HNO2 4.000E-01 4.18 3.120E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 !------------------------CH3 REACTIONS-----------------------------------------! CH3+N=H2CN+H 7.100E+13 0.00 0.000E+00 ! Klaus 1997 also used by Mendiara 2009/Tian 2009/Zhang 2011/Coppens 2007/Konnov 2009 !CH3+NO=HCN+H2O 2.410E+12 0.00 1.570E+04 ! Mathieu 2016 cited Hennig and Wagner 1994 (BER. BUNSENGES. PHYS. CHEM. 98,749-753,1994) CH3+NO=HCN+H2O 1.500E-01 3.52 3.950E+03 ! (R1) Glarborg 2018 also in Brequigny et al. 2015 !CH3+NO=H2CN+OH 1.000E+12 0.00 2.166E+04 ! Mathieu 2016 CH3+NO=H2CN+OH 1.500E-01 3.52 3.950E+03 ! (R6) Glarborg 2018 CH3+NO2=CH3O+NO 4.000E+13 -0.20 0.000E+00 ! 4.000E+13 / Alzueta 1999 also used by RASMUSSEN 2008/Tian 2009/Mathieu 2016 : GLA/BEN99 CH3+HNO=CH4+NO 1.500E+11 0.76 3.480E+02 ! Glarborg 2018 cited YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! Added in this work CH3+HNO=CH3NO+H 8.100E+03 2.40 6.160E+03 ! Glarborg 2018 cited YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! Added in this work !------------------------CH3OH/CH3O/CH3O2 REACTIONS---------------------------- CH3OH+NO2=HONO+CH2OH 1.500E+02 3.30 2.003E+04 ! RASMUSSEN 2008 CH3OH+NO2=HNO2+CH2OH 2.400E+03 2.90 2.747E+04 ! RASMUSSEN 2008 CH3O+NO=CH2O+HNO 1.300E+14 -0.70 0.000E+00 ! Daguat 2005 : C&F 140 (2005) 161–171 cited Alzueta 1999 CH3O+NO2=HONO+CH2O 6.000E+12 0.00 2.285E+03 ! Daguat 2005; C&Flame 140 (2005) 161–171 also used by Alzueta 1999/Mendiara 2009 CH3O+HNO=CH3OH+NO 3.160E+13 0.00 0.000E+00 ! RAS 2008/Coppens 2007 also used by /Konnov 2009/Dayma 2007 CH3O2+NO=CH3O+NO2 4.000E+12 0.00 -3.580E+02 ! Alzueta 1999, A/2.500E+12 CH3O+HONO=CH3OH+NO2 8.100E+05 1.90 5.504E+03 ! Dagaut 1999; Combust. Sci. and Tech.1999,Vol 148, pp 27-57 !## !------------------------HCCO REACTIONS----------------------------------------! HCCO+N=HCN+CO 5.000E+13 0.00 0.000E+00 ! Glarborg 1998:C&F 115(1–27) HCCO+NO=HCNO+CO 7.500E+12 0.00 -6.760E+02 ! (78%) ! Total rate from Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 HCCO+NO=HCN+CO2 2.100E+12 0.00 -6.760E+02 ! (22%) ! Total rate from Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 HCCO+NO2=HCNO+CO2 1.600E+13 0.00 0.000E+00 ! Zhang 2011 HCCO+NO2=NCO+CO+OH 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HNCO+CO2 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HCN+CO2+O 5.000E+13 0.00 0.000E+00 ! Klaus 1997 !------------------------------------------------------------------------------! !----------------------HCNO/HOCN/HNCO REACTIONS--------------------------------! !------------------------------------------------------------------------------! HCNO=HCN+O 4.20E+31 -6.1 6.129E+04 ! Lamoureux 2016 PLOG / 0.1 2.00E+30 -6.0 6.073E+04/ ! PLOG / 1.0 4.20E+31 -6.1 6.129E+04/ ! PLOG / 10.0 5.90E+31 -5.85 6.208E+04/ ! HCNO+H=HCN+OH 1.000E+13 0.00 0.000E+00 ! Frassoldati 2003 : C&F 135(2003)97–112 !HCNO+H=HCN+OH 7.200E+10 0.841 8.612E+03 ! !Miller JA Klippenstein SJ Glarborg P CF 135:357-362 2003 HCNO+O=HCO+NO 6.300E+13 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+O=NCO+OH 7.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NO+CO+H2 6.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NCO+H+OH 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NCO+H2O 3.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=HCO+HNO 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=CH2O+NO 1.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+CN=HCN+NCO 6.000E+13 0.00 0.000E+00 ! Lamoureux 2016 ! HOCN+O=OH+NCO 1.700E+08 1.50 4.133E+03 ! Lamoureux 2016 HOCN+H=HNCO+H 3.100E+08 0.80 1.917E+03 ! Lamoureux 2016 HOCN+H=NH2+CO 1.200E+08 0.60 2.076E+03 ! Lamoureux 2016 HOCN+H=H2+NCO 2.400E+08 1.50 6.617E+03 ! Lamoureux 2016 HOCN+OH=H2O+NCO 1.200E+06 2.00 -2.480E+02 ! Lamoureux 2016 HOCN+NH2=NCO+NH3 9.200E+05 1.90 3.646E+03 ! Lamoureux 2016 ! HNCO+M=NH+CO+M 1.100E+16 0.00 8.600E+04 ! Lamoureux 2016 N2/1.5/O2/1.5/H2O/18.6/ HNCO+O=NCO+OH 2.200E+06 2.11 1.143E+04 ! Baulch 2005, error (+/-0.3) 500-3000 K HNCO+O=CO2+NH 9.650E+07 1.41 8.520E+03 ! Baulch 2005, error (+/-0.3) 500-3000 K HNCO+O=HNO+CO 1.500E+08 1.57 4.401E+04 ! Lamoureux 2016 HNCO+H=NH2+CO 3.600E+04 2.50 2.345E+03 ! Baulch 2005(+/-1.0-0.4) 500-3300 K HNCO+H=NCO+H2 9.000E+07 1.70 1.390E+04 ! Baulch 2005(+/-1.0-0.4) 500-3300 K HNCO+OH=NCO+H2O 3.600E+07 1.50 3.600E+03 ! Lamoureux 2016 HNCO+OH=NH2+CO2 1.800E+06 1.50 3.600E+03 ! Lamoureux 2016 HNCO+O2=HNO+CO2 1.000E+12 0.00 3.500E+04 ! Lamoureux 2016 HNCO+HO2=NCO+H2O2 3.000E+11 0.00 2.900E+04 ! Lamoureux 2016 HNCO+NH=NH2+NCO 3.000E+13 0.00 2.370E+04 ! Lamoureux 2016 HNCO+NH2=NH3+NCO 5.000E+12 0.00 6.200E+03 ! Lamoureux 2016 HNCO+CN=NCO+HCN 1.000E+13 0.00 0.000E+00 ! Zhang 2011 !------------------------------------------------------------------------------! !--------------------------HNC REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HCN(+M)=HNC(+M) 3.500E+13 0.00 4.726E+04 ! Lamoureux 2016 LOW / 1.60E+26 -3.23 49650.0 / ! N2/1.0/AR/0.7/H2O/7.0/CO2/2.0/ ! HNC+H=HCN+H 7.800E+13 0.00 3.600E+03 ! Lamoureux 2016 HNC+O=NH+CO 4.600E+12 0.00 2.200E+03 ! Lamoureux 2016 HNC+OH=HNCO+H 2.800E+13 0.00 3.700E+03 ! Lamoureux 2016 HNC+CN=C2N2+H 1.000E+13 0.00 0.000E+00 ! Lamoureux 2016 C2N2=NCCN !------------------------------------------------------------------------------! !--------------------------HCN REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HCN+OH=CN+H2O 3.900E+06 1.83 1.030E+04 ! Daguat 2008 HCN+OH=HOCN+H 5.850E+04 2.40 1.250E+04 ! Daguat 2008 HCN+OH=HNCO+H 4.000E-03 4.00 1.000E+03 ! Daguat 2008 k*2 HCN+OH=NH2+CO 7.830E-04 4.00 4.000E+03 ! Daguat 2008 HCN+O2=CN+HO2 3.000E+13 0.00 7.510E+04 ! Daguat 2008 HCN+O=NCO+H 2.070E+04 2.64 4.980E+03 ! Daguat 2008 k*1.5 HCN+O=NH+CO 3.450E+03 2.64 4.980E+03 ! Daguat 2008 HCN+M=H+CN+M 3.40E+35 -5.1 1.330E+05 ! Daguat 2008 N2/0.0/O2/1.50/H2O/10.0/ HCN+N2=H+CN+N2 3.60E+26 -2.6 1.248E+05 ! Daguat 2008 !------------------------------------------------------------------------------! !-------------------------CN REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! CN+N=C+N2 1.040E+15 -0.50 0.000E+00 ! Lamoureux 2016 CN+O=CO+N 1.900E+12 0.50 7.230E+02 ! Lamoureux 2016 CN+OH=NH+CO 6.000E+12 0.00 0.000E+00 ! Lamoureux 2016 CN+OH=HNCO 6.000E+12 0.00 0.000E+00 ! Lamoureux 2016 CN+OH=NCO+H 4.034E+13 0.00 0.000E+00 ! Baulch 2005 error(+/-0.2) CN+OH=HCN+O 6.022E+12 0.00 1.988E+03 ! Baulch 2005 error(+/-0.6) CN+NO=NCO+N 9.635E+13 0.00 4.210E+04 ! Lamoureux 2016 CN+NO=CO+N2 9.635E+13 0.00 4.210E+04 ! Lamoureux 2016 CN+H2=HCN+H 1.084E+05 2.60 1.908E+03 ! Baulch 2005 error(+/-0.2)200-3500 K CN+O2=NO+CO 2.800E+17 -2.00 0.000E+00 ! Lamoureux 2016 CN+HNO=HCN+NO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+HCN=C2N2+H 1.500E+07 1.71 1.530E+03 ! Daguat 2008 CN+N2O=NCO+N2 1.000E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+N2O=NCN+NO 3.800E+03 2.60 3.700E+03 ! Lamoureux 2016 CN+CO2=NCO+CO 3.700E+06 2.16 2.690E+04 ! Lamoureux 2016 CN+NO2=NCO+NO 6.142E+14 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+NO2=CO+N2O 4.913E+13 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+NO2=N2+CO2 3.685E+13 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+CH2O=HCN+HCO 4.215E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+HONO=HCN+NO2 1.205E+13 0.00 0.000E+00 ! Lamoureux 2016 !---------------------------C2N2=NCCN REACTIONS--------------------------------! C2N2+M=CN+CN+M 1.100E+34 -4.30 1.301E+05 ! Dagaut 2008 N2/1.5/O2/1.5/H2/1.5/H2O/10.0/CO2/3.0/ ! C2N2+O=NCO+CN 4.570E+12 0.00 8.880E+03 ! Lamoureux 2016 C2N2+OH=HOCN+CN 1.860E+11 0.00 2.900E+03 ! Lamoureux 2016 !----------------------------NCO REACTIONS-------------------------------------! NCO+O=NO+CO 2.000E+15 -0.50 0.000E+00 ! Lamoureux 2016 NCO+O=CN+O2 7.226E+15 -0.783 1.469E+04 ! Baulch 2005, error(+/-0.2-0.3) 450-2500 K NCO+N=N2+CO 2.000E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+H=NH+CO 9.210E+18 -1.86 7.960E+02 ! Lamoureux 2016 DUPLICATE NCO+H=NH+CO 6.441E+26 -3.15 3.028E+04 ! Lamoureux 2016 DUPLICATE NCO+OH=H+CO+NO 2.080E+14 0.00 2.084E+04 ! Lamoureux 2016 NCO+OH=HCO+NO 1.060E+13 0.00 1.132E+04 ! Lamoureux 2016 NCO+O2=NO+CO2 2.000E+12 0.00 2.000E+04 ! Lamoureux 2016 NCO+CN=NCN+CO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NO=N2O+CO 4.000E+19 -2.20 1.743E+03 ! Lamoureux 2016 | Zhu RS Lin MC JPCA 104:10807-10811 2004 NCO+NO=N2+CO2 1.500E+21 -2.70 1.824E+03 ! Lamoureux 2016 | Zhu RS Lin MC JPCA 104:10807-10811 2004 NCO+HO2=HNCO+O2 2.000E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NO2=CO+NO+NO 2.500E+11 0.00 -7.070E+02 ! Lamoureux 2016 NCO+NO2=CO2+N2O 3.000E+12 0.00 -7.070E+02 ! Lamoureux 2016 NCO+N2O=N2+NO+CO 9.000E+13 0.00 2.780E+04 ! Lamoureux 2016 NCO+HCO=HNCO+CO 3.620E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NCO=N2+CO+CO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+HNO=HNCO+NO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+CH2O=HNCO+HCO 6.020E+12 0.00 0.000E+00 ! Lamoureux 2016 NCO+HONO=HNCO+NO2 3.600E+12 0.00 0.000E+00 ! Lamoureux 2016 NCO+M=N+CO+M 2.200E+14 0.00 5.405E+04 ! Lamoureux 2016 N2/1.500E+00/ NCO+CH4=HNCO+CH3 1.000E+13 0.00 8.126E+03 ! Lamoureux 2016 NCO+C2H6=HNCO+C2H5 1.454E-09 6.89 2.916E+03 ! Lamoureux 2016 !------------------------------------------------------------------------------! !-----------------------NCN REACTIONS------------------------------------------! !------------------------------------------------------------------------------! NCN+M=C+N2+M 8.900E+14 0.00 6.212E+04 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+H=HCN+N 3.839E+14 0.00 7.956E+03 ! Faßheber et al. PCCP16 (2014) 11647-11657 , k*1.1 NCN+O=CN+NO 9.600E+13 0.00 1.387E+03 ! Dammeier et al. PCCP14 (2012) 1030-1037, 1826-2783 K NCN+C=CN+CN 1.000E+14 0.00 0.000E+00 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+N=N2+CN 1.000E+13 0.00 0.000E+00 ! Moskaleva and Lin 2000 NCN+OH=HCN+NO 4.710E+10 0.44 4.006E+03 ! Zhu et al. IJCK37 (2005) 593-598 NCN+O2=NO+NCO 3.800E+09 0.51 2.461E+04 ! Zhu et al. IJCK37 (2005) 593-598 NCN+H2=HNCN+H 4.110E+13 0.00 2.416E+04 ! Fassheber et al. PCCP (2015) NCN+CN=C2N2+N 1.250E+14 0.00 8.000E+03 ! Moskaleva and Lin 2000 NCN+NCN=CN+CN+N2 3.700E+12 0.00 0.000E+00 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+CH=HCN+CN 3.210E+13 0.00 -8.600E+02 ! Konnov 2009 NCN+CH2-3=H2CN+CN 7.990E+13 0.00 4.630E+03 ! Konnov 2009 !------------------------------------------------------------------------------! !-------------------------HNCN REACTIONS---------------------------------------! !------------------------------------------------------------------------------! NCN+H=HNCN 1.79E+42 -9.28 6567.0 ! Lamoureux 2016 PLOG / 0.133 1.78E+41 -9.58 5250.0/ ! PLOG / 1.013 1.79E+42 -9.28 6567.0/ ! PLOG / 10.13 3.55E+39 -7.99 6965.0/ ! HNCN+O=NO+HNC 1.220E+14 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O=NH+NCO 5.600E+13 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O=CN+HNO 9.360E+12 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O2=HO2+NCN 1.260E+08 1.28 2.424E+04 ! Lamoureux 2016 HNCN+OH=NCN+H2O 1.035E+05 2.48 -1.890E+03 ! Lamoureux 2016 !------------------------H2CN REACTIONS----------------------------------------! H2CN+N=N2+CH2-3 2.000E+13 0.00 0.000E+00 ! Klaus 1997 H2CN+M=HCN+H+M 3.000E+14 0.00 2.200E+04 ! Klaus 1997 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ H2CN+H=HCN+H2 2.40E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+O=HCN+OH 1.70E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+OH=HCN+H2O 1.50E+19 -2.20 2.166E+03 ! Mendiara 2009 DUPLICATE ! H2CN+OH=HCN+H2O 1.20E+06 2.00 -1.192E+03 ! Mendiara 2009 DUPLICATE ! H2CN+O2=CH2O+NO 3.00E+12 0.00 5.961E+03 ! Mendiara 2009 H2CN+NH=HCN+NH2 1.70E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+NH2=HCN+NH3 9.20E+05 1.90 -1.152E+03 ! Mendiara 2009 !-----------------------------------------------------------------------------! !------------REACTIONS related with small hydrocarbon radicals----------------! !-----------------------------------------------------------------------------! C2H+NO=HCN+CO 4.600E+13 0.00 5.700E+02 ! Mendiara 2009 | Marshall 2019, PROCI 37 (2019) 469–476 !!Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) | W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr) C2H+NH3=C2H2+NH2 7.200E+12 0.00 -7.350E+02 ! Mendiara 2009 C2H+HCN=CN+C2H2 3.200E+12 0.00 1.530E+03 ! Konnov 2009 C2H2+N=HCN+CH 1.040E+15 -0.50 0.000E+00 ! Klaus 1997 C2H2+NCO=HCCO+HCN 1.400E+12 0.00 1.815E+03 ! Mendiara 2009 | Becker KH Kurtenbach R Wiesen P JPC 99:5986-5991 (C2H4+NCO) 1995 C2H3+N=HCN+CH2-3 2.000E+13 0.00 0.000E+00 ! Klaus 1997 !C2H3+NO=C2H2+HNO 1.000E+12 0.00 1.000E+03 ! Mendiara 2009 C2H3+NO=HCN+CH2O 7.000E+21 -3.40 1.025E+03 ! Mendiara 2009 | Stribel F Jusinski LE Fahr A Halpern JB Klippenstein SJ Taatjes CA PCCP 6:2216-2223 2004 C2H3+NO2=CH2CHO+NO 7.700E+14 -0.60 0.000E+00 ! Mendiara 2009 | WD Geppert AJ Eskola RB Timonen L Halonen JPCA 108 (2004) 4232–4238 C3H3+N=HCN+C2H2 1.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2OH+NO=HNCO+H2O 1.000E+11 0.00 0.000E+00 ! Glarborg 2018 cited Feng et al. 2016, J. Phys. Chem. A 2016, 120, 1145-1152 (10% HNCO+H2O; 90% adduct; low pressure) CH2OH+NO2=CH2O+HONO 5.000E+12 0.00 0.000E+00 ! Mendiara 2009 | Nesbitt FL Payne WA Stiff LJ JPC 93:5158 1989 CH2OH+HNO=CH3OH+NO 3.000E+13 0.00 0.000E+00 ! Mendiara 2009 | CL Rasmussen AE Rasmussen P Glarborg CF 154 (2008) 529-545 est !-----------------------------------------------------------------------------! !--------------------REACTIONS related to DME---------------------------------! CH3OCH3-DME+NO=CH3OCH2+HNO 1.000E+14 0.00 4.340E+04 ! Dagaut 2001; Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH3-DME+NO2=CH3OCH2+HONO 4.500E+12 0.00 1.760E+04 ! 9.000E+12 | Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2+NO2=CH3OCH2O+NO 3.000E+13 0.00 0.000E+00 ! Dagaut 2001; Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO2=CH3OCHO+HONO 6.020E+12 0.00 1.285E+03 ! Dagaut 2001; Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO=CH3OCHO+HNO 2.600E+14 -0.70 0.000E+00 ! Dagaut 2001; Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O2+NO=CH3OCH2O+NO2 1.400E+12 0.00 -7.150E+02 ! Glarborg 2018 rate of CH3OO+NO=CH3O+NO2 !Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe JACP 6:3625-4055 2006 !-----------------------------------------------------------------------------! CH3OCH2O2+HONO=CH3OCH2O2H+NO2 2.140E+17 0.00 1.997E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 !-----------------------------------------------------------------------------! CH3CO3+NO=CH3CO2+NO2 2.530E+12 0.00 -3.600E+02 ! Mathieu et al 2016; Fuel 182 (2016) 597–612 !-----------------------------------------------------------------------------! C3H5+NO=C3H4+HNO 1.000E+12 0.00 1.000E+03 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H6+NO2=C3H5+HONO 6.500E+14 0.00 4.140E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H6+NO2=C3H5+HNO2 6.000E+14 0.00 3.320E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H8+NO2=N-C3H7+HNO2 9.600E+14 0.00 3.380E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H8+NO2=I-C3H7+HNO2 6.000E+13 0.00 3.030E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 !--------------------Added cross reactions in this work-----------------------! !-----------------Deng et al. Proc. Combust. Inst. 37 (2019) 719-726----------! !-----------------------------------------------------------------------------! NO2+NO=N2O+O2 1.000E+12 0.00 6.000E+04 ! C2H4+NO2=C2H3+HONO 3.169E+01 3.765 3.181E+04 ! Fuquan Deng\ab-initio calculation in XJTU C2H4+NO2=C2H3+HNO2 4.853E+02 3.178 3.468E+04 ! Fuquan Deng\ab-initio calculation in XJTU CH2CO+NO2=HCCO+HONO 3.169E+01 3.765 3.181E+04 ! Fuquan Deng\analogy with C2H4+NO2 CH2CO+NO2=HCCO+HNO2 4.853E+02 3.178 3.468E+04 ! Fuquan Deng\analogy with C2H4+NO2 CH2CH2OH+NO2=>CH2O+CH2-3+HONO 5.020E+12 -0.200 0.000E+00 ! Fuquan Deng\Estimated in XJTU | PC2H4OH = CH2CH2OH C2H4O1-2+NO2=C2H3O1-2+HNO2 7.964E+03 3.002 2.671E+04 ! Fuquan Deng\ab-initio calculation in XJTU C2H4O1-2+NO2=C2H3O1-2+HONO 8.703E+01 3.624 2.758E+04 ! Fuquan Deng\ab-initio calculation in XJTU CH3CHO+NO2=CH3CO+HNO2 4.508E+03 2.971 1.610E+04 ! Fuquan Deng\ab-initio calculation in XJTU CH3CHO+NO2=CH3CO+HONO 1.745E+02 3.454 1.342E+04 ! Fuquan Deng\ab-initio calculation in XJTU CH3CHO+NO2=CH2CHO+HNO2 5.492E+00 3.516 2.635E+04 ! Fuquan Deng\ab-initio calculation in XJTU CH3CHO+NO2=CH2CHO+HONO 3.157E-03 4.624 2.474E+04 ! Fuquan Deng\ab-initio calculation in XJTU C2H+NO2=HCCO+NO 4.600E+13 0.00 -2.580E+02 ! Carl et al., J. Chem. Phys. 118, 10996-11008, 2003 (ktot) CH2CHOH+NO2=CH3CHO+NO2 1.490E+05 1.67 6.810E+03 ! analog C2H3OH+HO2<=>CH3CHO+HO2 | C2H3OH = CH2CHOH CH2CHOH+NO=CH3CHO+NO 1.490E+05 1.67 6.810E+03 ! analog C2H3OH+HO2<=>CH3CHO+HO2 C2H6+NO2=C2H5+HONO 3.300E+00 3.84 2.390E+04 ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 DUPLICATE C2H6+NO2=C2H5+HONO 8.500E+01 3.450 3.200E+04 ! DUPLICATE C2H6+NO2=C2H5+HNO2 3.200E+02 3.190 2.650E+04 ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 C2H+NO=CN+HCO 1.400E+13 0.000 5.700E+02 ! Marshall et al., PROCI 37 (2019) 469–476 !!Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) | W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr) ! C2H5O+NO=CH3CHO+HNO 6.600E+12 0.00 0.000E+00 ! Daële V Ray A Vassalli I Poulet G Le Bras G IJCK 27:1121-1133 1995 CH2CH2OH+NO2=>CH2O+CH2OH+NO 7.000E+12 0.00 0.000E+0 ! Doughty A Barnes FJ Bromly JH Haynes BS PCI 26 1996 (p=HOCH2CH2O+NO) ! !Deng et al., Proc. Combust. Inst. 37 (2019) 719-726 C2H5O2+NO=C2H5O+NO2 1.600E+12 0.00 -7.550E+02 ! Atkinson R, Baulch D L, Cox R A, et al., Atmos. Chem. Phys., 6, 3625–4055, 2006 O2CH2CHO+NO=CH2OCHO+NO2 1.600E+12 0.00 -7.550E+02 ! Analogy with NO+C2H5O2 in J. Gime´nez-Lo´pez et al., Pro. Combust. Inst., 33 (2011) 449-457 C2H3OO+NO=CH2CHO+NO2 1.600E+12 0.00 -7.550E+02 ! Analogy with NO+C2H5O2 in J. Gime´nez-Lo´pez et al., Pro. Combust. Inst., 33 (2011) 449-457 C2H5+NO2=C2H5O+NO 5.600E+14 -0.50 0.000E+00 ! est Shrestha | Analogy with CH3+NO2=CH3O+NO / Matsugi et al. 2017; J. Phys. Chem. A 2017, 121, 4218−4224 CH3CO+NO2=>CH3+CO2+NO 1.500E+13 0.00 0.000E+00 ! Slagle IR Gutman D J Am Chem Soc 104, 4741, 1982 (p=CH3CO2+NO), J. Gime´nez-Lo´pez et al., Pro. Combust. Inst., 33 (2011) 449-457 CH2CHO+NO2=CH2CO+HONO 2.000E+15 -0.68 1.430E+03 ! Doughty A Barnes FJ Bromly JH Haynes BS PCI 26 1996 CH2CHO+NO=HCN+HOCHO 7.000E+21 -3.382 1.025E+03 ! Marshall et al., PROCI 37 (2019) 469–476 !Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 C2H2+NO2=CHCHO+NO 1.400E+03 2.79 1.760E+04 ! Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 CHCHO+NO=>HCNO+CO+H 5.000E+12 0.00 0.000E+00 ! Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 CHCHO+NO2=CHOCHO+NO 5.900E+13 0.00 0.000E+00 ! Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 CHOCHO+NO2=CHOCO+HONO 1.400E-07 5.64 9.220E+03 ! OCHCO = CHOCO, Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 C2H2OH+HO2=>HCO+HCOH+OH 3.000E+13 0.00 0.000E+00 ! not in previous mechanism | HCOH species not in mechanism C2H2OH+NO=HCN+HOCHO 4.000E+13 -0.20 0.000E+00 ! Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 C2H2OH+NO2=>HCO+HCOH+NO 7.700E+14 -0.60 0.000E+00 ! HCOH species not in mechanism | Marshall et al., Proc. Combust. Inst. 37 (2019) 469–476 !-----------------------END of added cross reactions--------------------------! ! !-----------------------------------------------------------------------------! !----------------------C2/C2O REACTIONS---------------------------------------! C2+NO=C2O+N 2.300E+13 0.00 8.640E+03 ! Tian et al. C&F 156 (2009) 1413–1426 C2+N2=CN+CN 1.500E+13 0.00 4.173E+04 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO=CO+NCO 1.000E+14 0.00 6.700E+02 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO2=CO2+NCO 5.100E+13 0.00 1.250E+02 ! Tian et al. C&F 156 (2009) 1413–1426 !-----------------------------------------------------------------------------! !--------------------------Nitromethane sub-mechanism starts here-------------! !------------------------CH3NO/CH2NO2/CH3NO2/CH3ONO---------------------------! !-----------------------------------------------------------------------------! CH3+NO(+M)=CH3NO(+M) 9.000E+12 0.00 1.920E+02 ! Davies et al.; J. CHEM. SOC. FARADAY TRANS., 1991, 87(15), 2317-2324 LOW/2.500E+16 0.00 -2.841E+03 / ! TROE/5.00 1.00E-30 120.0 1.00E+30/ ! Glarborg 2018: Fc=5.0exp(-T/120) ! CH3O+NO(+M)=CH3ONO(+M) 6.000E+14 -0.60 0.000E+00 ! Caralp et al. 1998 LOW/ 8.14E+25 -2.80 0.00E+00/ ! TROE /1.0 1.00E-30 900.0 1.00E+30/ ! CH3ONO+H=CH3OH+NO 1.200E+11 0.00 1.900E+03 ! Moortgat et al. 1977 CH3ONO+H=>CH2O+H2+NO 1.400E+11 0.00 1.900E+03 ! Moortgat et al. 1977 CH3ONO+O=CH3O+NO2 1.400E+13 0.00 5.210E+03 ! Davidson and Thrush 1977, J. Chem. Soc., Faraday Trans. I, 1975,71, 2413-2420 CH3ONO+OH=CH3OH+NO2 6.000E+13 0.00 3.505E+03 ! Nielsen et al., Int J Chem Kinet 23:1095-1109 1991 ! CH3NO2(+M)=CH3+NO2(+M) 1.800E+16 0.00 5.850E+04 ! Glarborg 1999 LOW /1.259E+17 0.00 4.200E+04/ ! TROE/0.183 1.00E-30 1.00E+30/ ! ! CH3NO2=CH3O+NO 1.299E+57 -13.41 7.356E+04 ! 100 kPa, 600−2000 K Ar taking 3 % branching ratio !Matsugi and Shiina, J. Phys. Chem. A 2017, 121, 4218−4224. ! CH3NO2+H=CH3+HNO2 3.300E+12 0.00 3.730E+03 ! Glarborg 1999 !change of products from HONO to HNO2 from: K Zhang Y Li T Yuan J Cai P Glarborg F Qi; PROCI 33 (2011) 407-414 ! CH3NO2+H=CH3NO+OH 1.400E+12 0.00 3.730E+03 ! Glarborg 1999 cited Ko T Fontijn A JPC 95:3984-3987 1991 CH3NO2+H=CH2NO2+H2 5.400E+02 3.50 5.200E+03 ! Glarborg 1999 CH3NO2+O=CH2NO2+OH 1.500E+13 0.00 5.350E+03 ! GLA/BEN99 cited Sutter LF Thrush BA J Chem Soc Faraday Trans 1 1997, 73, 2025 CH3NO2+O2=CH2NO2+HO2 2.000E+13 0.00 5.700E+04 ! Glarborg 1999 CH3NO2+OH=CH3OH+NO2 2.000E+10 0.00 -1.000E+03 ! Glarborg 1999 CH3NO2+OH=CH2NO2+H2O 5.000E+05 2.00 1.000E+03 ! Glarborg 1999 CH3NO2+HO2=CH2NO2+H2O2 3.000E+12 0.00 2.300E+04 ! Glarborg 1999 CH3NO2+CH2-3=CH3+CH2NO2 3.500E+12 0.00 7.900E+03 ! Mathieu 2016 cited beNdtSeN GLA/BEN99 CH3NO2+CH2-1=CH3+CH2NO2 1.000E+14 0.00 0.000E+00 ! Glarborg 1999 CH3NO2+CH3=CH2NO2+CH4 5.500E-01 4.00 8.300E+03 ! Glarborg 1999 CH3NO2+C2H5=CH2NO2+C2H6 3.000E+11 0.00 1.170E+04 ! Mathieu 2016 CH3NO2+CH3O=CH2NO2+CH3OH 3.000E+11 0.00 7.000E+03 ! Glarborg 1999 CH3NO2+NO2=CH2NO2+HONO 3.000E+11 0.00 3.200E+04 ! Glarborg 1999 CH3NO+NO2=CH3NO2+NO 1.300E+09 0.00 1.000E+04 ! Cooper 1989: Journal of Energetic Materials, 7:1-2, 55-76 ! !CH2NO2=CH2O+NO 5.000E+11 0.00 3.600E+04 ! Bendtsen 2000 | 0.05 atm CH2NO2=CH2O+NO 1.000E+13 0.00 3.600E+04 ! Glarborg 1999 | 1 atm CH2NO2+H=CH3+NO2 5.000E+13 0.00 0.000E+00 ! Bendtsen 2000 CH2NO2+O=CH2O+NO2 5.000E+13 0.00 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2OH+NO2 1.000E+13 0.00 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2O+HONO 1.000E+13 0.00 0.000E+00 ! Bendtsen 2000 CH2NO2+CH3=C2H5+NO2 5.000E+13 0.00 0.000E+00 ! Zhang 2011 !-----------------------------------------------------------------------------! ! Gas-Phase Combustion Chemistry, Springer 2000 (W.C. Gardinner); ! ! Chapter 2.: Combustion Chemistry of Nitrogen; ! ! Anthony M. Dean and Joseph W. Bozzelli 2000; ! ! Springer-Verlag New York, ISBN 0-387-98861-0 ! !-----------------------------------------------------------------------------! !--------------------------CH3NO/CH2NO Reactions------------------------------! !-----------------------------------------------------------------------------! CH3NO+H=CH2NO+H2 4.400E+08 1.50 3.780E+02 ! Dean/Bozzelli 2000 CH3NO+O=CH2NO+OH 3.300E+08 1.50 3.616E+03 ! Dean/Bozzelli 2000 CH3NO+OH=CH2NO+H2O 3.600E+06 2.00 -1.192E+03 ! Dean/Bozzelli 2000 CH3NO+CH3=CH2NO+CH4 7.900E+05 1.90 5.415E+03 ! Dean/Bozzelli 2000 CH3NO+NH2=CH2NO+NH3 2.800E+06 1.90 1.073E+03 ! Dean/Bozzelli 2000 CH3NO+O=CH3+NO2 1.700E+06 2.10 0.000E+00 ! Dean/Bozzelli 2000 CH3NO+OH=CH3+HONO 2.500E+12 0.00 9.940E+02 ! Dean/Bozzelli 2000 CH2NO=HNCO+H 2.300E+42 -9.11 5.383E+04 ! Dean/Bozzelli 2000 PLOG /0.1 6.90E+41 -9.30 5.170E+04/ ! PLOG /1.0 2.30E+42 -9.11 5.383E+04/ ! PLOG /10.0 1.70E+38 -7.64 5.357E+04/ ! CH2NO+H=CH3+NO 4.00E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 CH2NO+H=HCNO+H2 4.80E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 CH2NO+O=CH2O+NO 7.00E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 CH2NO+O=HCNO+OH 3.30E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 CH2NO+OH=CH2OH+NO 4.00E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 CH2NO+OH=HCNO+H2O 2.40E+06 2.00 -1.192E+03 ! Dean/Bozzelli 2000 CH2NO+O2=CH2O+NO2 1.10E+23 -3.30 3.895E+03 ! Dean/Bozzelli 2000 CH2NO+CH3=C2H5+NO 3.00E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 CH2NO+CH3=HCNO+CH4 1.60E+06 1.90 -1.113E+03 ! Dean/Bozzelli 2000 CH2NO+NH2=CH2NH2+NO 3.00E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 CH2NO+NH2=HCNO+NH3 1.80E+06 1.90 -1.152E+03 ! Dean/Bozzelli 2000 !-----------------------------------------------------------------------------! !--------------------Amino Hydrocarbon sub-mechanisms-------------------------! !--------------------CH3NH2/CH3NH/CH2NH2/CH2NH/HCNH---------------------------! !-----------------------------------------------------------------------------! CH3+NH=CH4+N 8.200E+05 1.870 5852.0 ! Dean/Bozzelli 2000 CH3+NH2=CH2-3+NH3 1.600E+06 1.870 7570.0 ! Dean/Bozzelli 2000 ! CH3+NH2=CH3NH2 5.100E+52 -11.99 16790.0 ! Dean/Bozzelli 2000; 1 ATM N2 (600-2500K) PLOG /0.1 1.3E54 -12.720 15608.0/ ! PLOG /1.0 5.1E52 -11.990 16790.0/ ! PLOG /10.0 1.6E47 -10.150 15687.0/ ! CH3NH2+M=CH2NH+H2+M 2.400E+13 0.00 107260.0 ! ZHA/LEE 2000; Zhang RQ, Han KL, Zhu RS, Lee CS, and Lee ST; CPL 321:101-105 2000 CH3NH2+H=CH2NH2+H2 5.600E+08 1.50 5464.0 ! Dean/Bozzelli 2000 | CH3NH2+H=CH3NH+H2 4.800E+08 1.50 9706.0 ! Dean/Bozzelli 2000 | CH3NH2+O=CH2NH2+OH 4.000E+08 1.50 5196.0 ! Dean/Bozzelli 2000 | CH3NH2+O=CH3NH+OH 3.300E+08 1.50 6348.0 ! Dean/Bozzelli 2000 | CH3NH2+OH=CH2NH2+H2O 1.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH3NH2+OH=CH3NH+H2O 2.400E+06 2.00 447.0 ! Dean/Bozzelli 2000 | CH3NH2+CH3=CH2NH2+CH4 1.500E+06 1.87 9170.0 ! Dean/Bozzelli 2000 | CH3NH2+CH3=CH3NH+CH4 1.600E+06 1.87 8842.0 ! Dean/Bozzelli 2000 | CH3NH2+NH2=CH2NH2+NH3 2.800E+06 1.94 5494.0 ! Dean/Bozzelli 2000 | CH3NH2+NH2=CH3NH+NH3 1.800E+06 1.94 7143.0 ! Dean/Bozzelli 2000 | ! CH3+NH2=CH2NH2+H 1.400E+14 -0.43 11107.0 ! Dean/Bozzelli 2000 1 ATM N2 (600-2500K) PLOG /0.1 1.1E13 -0.130 9905.0/ ! Dean/Bozzelli 2000 PLOG /1.0 1.4E14 -0.430 11107.0/ ! PLOG /10. 7.4E12 0.000 12071.0/ ! CH2NH2=CH2NH+H 2.400E+48 -10.82 52040.0 ! Dean/Bozzelli 2000; 1 ATM N2 (600-2500K) PLOG /0.1 1.1E45 -10.240 47817.0/ ! PLOG /1.0 2.4E48 -10.820 52040.0/ ! PLOG /10.0 3.2E46 -9.9500 53530.0/ ! CH2NH2+H=CH2NH+H2 4.800E+08 1.50 -894.0 ! Dean/Bozzelli 2000 | CH2NH2+O=CH2O+NH2 7.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH2NH2+O=CH2NH+OH 3.300E+08 1.50 -894.0 ! Dean/Bozzelli 2000 | CH2NH2+OH=CH2OH+NH2 4.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH2NH2+OH=CH2NH+H2O 2.400E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 | CH2NH2+O2=CH2NH+HO2 1.000E+22 -3.09 6756.0 ! Dean/Bozzelli 2000 | CH2NH2+CH3=C2H5+NH2 2.000E+13 0.00 2702.0 ! Dean/Bozzelli 2000 | CH2NH2+CH3=CH2NH+CH4 1.600E+06 1.87 -626.0 ! Dean/Bozzelli 2000 | CH3+NH2=CH3NH+H 4.400E+13 -0.31 16641.0 ! Dean/Bozzelli 2000 | PLOG /0.1 1.2E13 -0.15 16144.0/ ! PLOG /1.0 4.4E13 -0.31 16641.0/ ! PLOG /10.0 1.4E14 -0.42 17863.0/ ! CH3NH=CH2NH+H 1.300E+42 -9.24 41340.0 ! Dean/Bozzelli 2000 | (600-2500K) PLOG /0.1 1.6E36 -7.92 36342.0/ ! PLOG /1.0 1.3E42 -9.24 41340.0/ ! PLOG /10.0 2.3E44 -9.51 45244.0/ ! CH3NH+H=CH2NH+H2 7.200E+08 1.500 -894.0 ! Dean/Bozzelli 2000 | CH3NH+O=CH2NH+OH 5.000E+08 1.500 -894.0 ! Dean/Bozzelli 2000 | CH3NH+OH=CH2NH+H2O 3.600E+06 2.000 -1192.0 ! Dean/Bozzelli 2000 | CH3NH+CH3=CH2NH+CH4 2.400E+06 1.870 -1113.0 ! Dean/Bozzelli 2000 | ! CH3+NH2=CH2NH+H2 4.800E+11 -0.20 19403.0 ! Dean/Bozzelli 2000 PLOG /0.1 2.1E11 -0.10 19095.0/ ! PLOG /1.0 4.8E11 -0.20 19403.0/ ! PLOG /10.0 2.9E12 -0.40 20506.0/ ! CH2NH+H=H2CN+H2 2.400E+08 1.50 7322.0 ! Dean/Bozzelli 2000 | CH2NH+H=HCNH+H2 3.000E+08 1.50 6130.0 ! Dean/Bozzelli 2000 | CH2NH+O=H2CN+OH 1.700E+08 1.50 4630.0 ! Dean/Bozzelli 2000 | CH2NH+O=HCNH+OH 2.200E+08 1.50 5404.0 ! Dean/Bozzelli 2000 | CH2NH+O=CH2O+NH 1.700E+06 2.08 0.0 ! Dean/Bozzelli 2000 | CH2NH+OH=H2CN+H2O 1.200E+06 2.00 -89.0 ! Dean/Bozzelli 2000 | CH2NH+OH=HCNH+H2O 2.400E+06 2.00 457.0 ! Dean/Bozzelli 2000 | CH2NH+CH3=H2CN+CH4 8.200E+05 1.87 7123.0 ! Dean/Bozzelli 2000 | CH2NH+CH3=HCNH+CH4 5.300E+05 1.87 9687.0 ! Dean/Bozzelli 2000 | CH2NH+NH2=H2CN+NH3 9.200E+05 1.94 4441.0 ! Dean/Bozzelli 2000 | CH2NH+NH2=HCNH+NH3 1.800E+06 1.94 6090.0 ! Dean/Bozzelli 2000 | CH2-1+NH3=CH2NH2+H 1.000E+14 0.00 00000.0 ! Tian et al.; estimated; PROCI 32 (2009) 311–318 CH2-1+NH2=CH2NH+H 3.000E+13 0.00 00000.0 ! Tian et al.; estimated; PROCI 32 (2009) 311–318 CH3+NH=CH2NH+H 4.000E+13 0.00 00000.0 ! Dean/Bozzelli 2000 | ! HCNH=HCN+H 6.100E+28 -5.69 2.427E+04 ! Dean/Bozzelli 2000 PLOG /0.1 7.70E25 -5.20 21986.0/ ! PLOG /1.0 6.10E28 -5.69 24271.0/ ! PLOG /10.0 6.20E26 -4.77 24818.0/ ! HCNH+H=H2CN+H 2.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+H=HCN+H2 2.400E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+O=HNCO+H 7.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+O=HCN+OH 1.700E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+OH=HCN+H2O 1.200E+06 2.00 -1.192E+03 ! Dean/Bozzelli 2000 HCNH+CH3=HCN+CH4 8.200E+05 1.87 -1.113E+03 ! Dean/Bozzelli 2000 ! END