! This mechanism is supplementary material to the work of ! Authors: Krishna Prasad Shrestha, Sven Eckart, Ayman M. Elbaz, Binod Raj Giri, Chris Fritsche, Lars Seidel, William L. Roberts, Hartmut Krause, Fabian Mauss ! Title: 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 ! Corresponding author: Lars Seidel: lars.seidel@logesoft.com [ ORCID: 0000-0002-4794-0556 ] ! Krishna Prasad Shrestha: shrestha@b-tu.de / sthakrish@gmail.com [ ORCID: 0000-0001-5672-7354 ] ! !------------------------------------------------------------------------------------------ ! [ 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 subset with extended 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 !------------------------------------------------------------------------------------------- ! 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 ! 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 C3H4O CHCHO CHOCHO CHOCO CH3CO2 CH3CO3 CH3CO3H 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 CH3OCH2OH 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 ! = !HO2CH2OCHO ! = x !CH2OCH2O2H ! = HO2CH2OCH2OCHO ! = HO2CH2OCHOCH2O2H ! = HO2CH2OCHOCH2O2H C3H6O3cy13_O2H ! = C3H6O3cy13_O2H CH3OCH2OCH2O2H ! = CH3OCH2OCH2OOH CH3OCOHOCHO ! = OCH2OCH2OCHO ! = C3H6O3cy13 ! = trioxan ! = !CH3OCHOCH3 ! = x 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 CH2O+OH=HOCHO+H 7.170E+05 1.83 -1.117E+03 ! Zhang 2017; Combustion and Flame 180 (2017) 20–31 cited Christensen, E&Fuels 2016,30,6709-6726 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) 6.925E+13 0.18 0.000E+00 ! Bierkandt 2015; Harding et al; J. Phys. Chem. A 2005, 109, 4646-4656 LOW / 3.800E+39 -6.564 6744. / ! Miller et al; J. Phys. Chem. A 2002, 106, 4904-4913 TROE / 0.7 10063.0 456.1/ ! 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+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/ ! also used by Hashemi 2017 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/ ! also used by Hashemi 2017 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 eta 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 CH3O2+CH3CHO=CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04 ! Baulch 1992 !------------------------------------------------------------------------------! !------------------------------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 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----------------------------------------! !------------------------------------------------------------------------------! CH2-3+CO(+M)=CH2CO(+M) 8.100E+11 0.50 4510.00 ! Leplat 2011; Combustion and Flame 158 (2011) 705–725 LOW/ 2.69E+28 -3.74 1936.00/ TROE/ 0.576 237.0 1652.0 5069.0 / 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 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 5.000E+13 0.00 8.000E+03 ! Polimi v1412 / Ranzi et al.; Prog. in Energy and Combust. Sci. 38 (2012) 468-501 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 1.000E+13 0.00 8.000E+03 ! Marinov 1999; Int. J. Chem. Kinet. 31: 183–220, 1999 CH2CO+OH=CH2OH+CO 1.020E+12 0.00 -1.013E+03 ! Baulch 2005 error(+/-0.2) 296-1000 K CH2CO+OH=CH3+CO2 6.700E+11 0.00 -1.013E+03 ! Baulch 2005 error(+/-0.2) 296-1000 K CH2CO+OH=HCCO+H2O 1.000E+07 2.00 3.000E+03 ! Wang 2017; PROCI 36 (2017) 355–363 CH2CO+CH3=C2H5+CO 4.769E+04 2.312 9.468E+03 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 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 1.600E+14 0.00 0.000E+00 ! Wang 2017; PROCI 36 (2017) 355–363 cites Hack W Koch M Wagener R Wagner HGg BBPC 93:165 1989 !------------------------------------------------------------------------------! !---------------------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=C3H4O 1.831E+13 0.00 0.000E+00 ! Tsang 1986 !---------------------------C2H3+O2 REACTIONS --------------------------------- C2H3+O2=CHCHO+OH 1.100E+15 -1.83E+00 4.600E+00 ! Goldsmith ! Lisa von 2.750E+14 * 4 PLOG /1.00E-02 1.564E+12 -1.10E-01 2.131E+03 / ! ! Lisa von 3.910E+11 * 4 PLOG /1.00E-01 4.520E+09 5.50E-01 4.600E+01 / ! ! Lisa von 1.130E+09 * 4 PLOG /3.16E-01 3.384E+09 5.60E-01 7.000E-01 / ! ! Lisa von 8.460E+08 * 4 PLOG /1.00E+00 1.100E+15 -1.83E+00 4.600E+00 / ! ! Lisa von 2.750E+14 * 4 PLOG /3.16E+00 1.032E+21 -2.84E+00 7.530E+03 / ! ! Lisa von 2.580E+20 * 4 PLOG /1.00E+01 3.672E+15 -2.26E+00 -4.000E-01 / ! ! Lisa von 9.180E+14 * 4 PLOG /3.16E+01 2.444E+26 -4.21E+00 1.305E+04 / ! ! Lisa von 6.110E+25 * 4 PLOG /1.00E+02 6.600E+30 -5.35E+00 1.843E+04 / ! ! Lisa von 1.650E+30 * 4 DUPLICATE ! C2H3+O2=CHCHO+OH 1.996E+12 -1.400E-01 1.995E+03 ! Goldsmith ! Lisa von 4.990E+11 * 4 PLOG /1.00E-002 3.964E+12 -6.600E-01 -6.000E-01 / ! ! Lisa von 9.910E+11 * 4 PLOG /1.00E-001 2.776E+15 -1.160E+00 4.542E+03 / ! ! Lisa von 6.940E+14 * 4 PLOG /3.16E-001 1.116E+14 -7.200E-01 3.479E+03 / ! ! Lisa von 2.790E+13 * 4 PLOG /1.00E+000 1.996E+12 -1.400E-01 1.995E+03 / ! ! Lisa von 4.990E+11 * 4 PLOG /3.16E+000 9.400E+10 2.300E-01 1.573E+03 / ! ! Lisa von 2.350E+10 * 4 PLOG /1.00E+001 6.800E+14 -8.200E-01 4.450E+03 / ! ! Lisa von 1.700E+14 * 4 PLOG /3.16E+001 5.680E+11 5.000E-02 3.774E+03 / ! ! Lisa von 1.420E+11 * 4 PLOG /1.00E+002 1.268E+12 -2.000E-02 5.338E+03 / ! ! Lisa von 3.170E+11 * 4 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 2015, 119, 7766−7779 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 2015, 119, 7766−7779 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/ ! ! !C2H3+O2=C2H2+HO2 4.400E+01 2.950 186.0 ! J. Gimenez et al.,PCI 32 (2009) 367-375 !PLOG /0.03 9.700E+00 3.120 -272.0/ ! !PLOG /1.0 4.400E+01 2.950 186.0/ ! !PLOG /60. 7.600E+11 0.000 7930.0/ ! ! ! !C2H3+O2=CH3O+CO 1.900E+14 -0.959 580.0 ! J. Gimenez et al.,PCI 32 (2009) 367-375 !PLOG /0.03 5.400E+13 -0.823 179./ ! !PLOG /1.0 1.900E+14 -0.959 580./ ! !PLOG /60. 2.800E+11 0.000 3130./ ! ! ! !C2H3+O2=CH3+CO2 2.100E+13 -0.959 580.0 ! J. Gimenez et al.,PCI 32 (2009) 367-375 !PLOG /0.03 6.000E+12 -0.823 179.0/ ! !PLOG /1.0 2.100E+13 -0.959 580.0/ ! !PLOG /60. 1.300E+10 0.000 3130.0/ ! !------------------------------------------------------------------------------! !-------------------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 !------------------------------------------------------------------------------! !-------------------------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 1.650E+19 -2.22 1.034E+04 ! J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 2.680E+17 -1.84 6.530E+03/ ! PLOG/ 0.1000 1.520E+20 -2.58 8.980E+03/ ! PLOG/ 1.0000 1.650E+19 -2.22 1.034E+04/ ! PLOG/10.0000 8.953E+13 -0.60 1.012E+04/ ! CH2CHO+CH3=C2H5+CO+H 4.900E+14 -0.50 0.000E+00 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 also used by Li 2004/Saxena 2007/Leplat 2011 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 !----------------------------------------------------------------------------! !-------------------------CH3CO2 REACTIONS-----------------------------------! !----------------------------------------------------------------------------! CH3CO2+M=CH3+CO2+M 4.400E+15 0.00 1.050E+04 ! CURRAN (IC8_2E) !----------------------------------------------------------------------------! !-------------------------CH3CO3 REACTIONS-----------------------------------! !----------------------------------------------------------------------------! CH3CO3=CH3CO+O2 4.625E+19 -1.90 3.956E+04 ! CURRAN (IC8_2E) CH3CO3+HO2=CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 ! CURRAN (IC8_2E) 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) CH3CO3+CH3CHO=CH3CO+CH3CO3H 3.010E+12 0.00 1.193E+04 ! CURRAN (IC8_2E) !------------------------------------------------------------------------------! !-------------------------CH3CO3H REACTIONS------------------------------------! !------------------------------------------------------------------------------! CH3CO3H=CH3CO2+OH 5.010E+14 0.00 4.015E+04 ! CURRAN (IC8_2E) !------------------------------------------------------------------------------! !--------------------------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+H=CH3CO+H2 1.200E+14 0.00 7.000E+03 ! Leplat 2011; cited Yasunaga 2008 CH3CHO+H=CH2CHO+H2 1.850E+12 0.40 5.359E+03 ! Marinov 1999; Int J Chem Kinet 31: 183–220, 1999 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 2.688E+08 1.35 -1.574E+03 ! Baulch 2005 A/2.688E+08 error (+/-0.1-0.2) CH3CHO+OH=CH2CHO+H2O 2.023E+07 1.35 -1.574E+03 ! Baulch 2005 A/2.023E+07 error (+/-0.1-0.2) CH3CHO+HO2=CH3CO+H2O2 4.094E+04 2.50 1.020E+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=CH4+CH3CO 1.600E+12 0.00 8.000E+03 ! Leplat 2011 cited Yasunaga 2008; Inc. Int J Chem Kinet 40: 73–102, 2008 CH3CHO+CH3=CH4+CH2CHO 6.000E+12 0.00 1.100E+04 ! Leplat 2011 cited Yasunaga 2008; Inc. Int J Chem Kinet 40: 73–102, 2008 CH3CHO+O2=CH3CO+HO2 1.000E+14 0.00 4.220E+04 ! Li 2004; CH3CO+H(+M)=CH3CHO(+M) 9.600E+13 0.00 0.000E+00 ! Wang 2013; Combustion and Flame 160 (2013) 1930–1938 cited TSA86 LOW /3.850E+44 -8.569 5500.00 / ! TROE/1.00 2900.0 2900.0 5132.0 / ! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ ! 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+OH=CH3+HOCHO 3.000E+15 -1.08 0.000E+00 ! Taylor 1996; Proc. Combust. Inst.26 (1996) 497–504 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 1.370E+12 0.00 3.000E+03 ! Won 2000; Bull. Korean. Chem. Soc. 2000, Vol. 21, No. 5 !-------------------------------------------------------------------------------! !------------------CH2CHOH REACTIONS (vinyl alcohol)/Ethenol--------------------! !-------------------------------------------------------------------------------! CH2CHOH+H=CH2CHO+H2 2.000E+13 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+O=CH2CHO+OH 1.000E+13 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+OH=CH2CHO+H2O 1.000E+13 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+HO2=CH2CHO+H2O2 5.000E+12 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+CH3=CH2CHO+CH4 5.000E+12 0.00 0.000E+00 ! Vourliotakis 2015; PROCI 35 (2015) 437–445 CH2CHOH+H=CH3CHO+H 2.000E+13 0.00 4.000E+03 ! Miller 1982; Proc. Combust. Inst. 19 (1982) 181–196 CH2CHOH+OH=CH3+CO2+H2 1.400E+12 0.00 -1.040E+03 ! Tran 2013; Energy Fuels 2013, 27, 2226−2245 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 CH2CHOH=CH3CHO 4.42E+42 -9.090E+00 6.7069E+04 ! Aramco 2.0/ Metcalfe et al.; Int. J. Chem. Kinet. (2013) 45(10) 638–675 PLOG /1.0E-01 7.42E+46 -1.056E+01 6.7420E+04 / ! PLOG /1.0E+00 4.42E+42 -9.090E+00 6.7069E+04 / ! PLOG /1.0E+02 2.90E+27 -4.350E+00 6.1612E+04 / ! CH2CHOH+H=C2H2OH+H2 2.470E+07 2.03 1.520E+04 ! Rao et al.; J. Phys. Chem. A 2011, 115, 1602–1608 !-------------------------------------------------------------------------------! !---------------------------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 3.570 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+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 52560.0 ! 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 1.600E+12 0.00 5.000E+03 ! Tran 2013; Energy Fuels 2013, 27, 2226−2245 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=CH3CHO+HO2 7.200E+13 0.00 1.563E+04 ! Baulch 2005 DUPLICATE ! CH2CH2OH+O2=CH3CHO+HO2 2.900E+16 -1.50 0.000E+00 ! Baulch 2005 DUPLICATE ! CH2CH2OH+O2=>CH2O+CH2O+OH 1.810E+12 0.00 0.000E+00 ! Dias 2011; Combustion and Flame 158 (2011) 848–859 CH2CH2OH+HO2=>CH2O+CH2O+H2O 1.000E+13 0.00 0.000E+00 ! Dias 2011; Combustion and Flame 158 (2011) 848–859 !------------------------------------------------------------------------------! ! 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=CH3+HCO 3.400E+13 0.00 5.778E+04 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 cited Lifshitz et al. 1998 C2H4O1-2=CH3CHO 7.407E+12 0.00 5.266E+04 ! Burke 2015; Combustion and Flame 162 (2015) 315–330 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 C2H3O1-2=CH3CO 8.500E+14 0.00 1.400E+04 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435-456 (1984) C2H3O1-2=CH2CHO 1.000E+14 0.00 1.400E+04 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435-456 (1984) !----------------------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 ! A/7.180E+14 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+OH=CH3OCH2+H2O 1.950E+07 1.89 -3.654E+02 ! 195−1423 K ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 !Carr et al. J. Phys. Chem. A 117 (2013) 11142-11154. Added on 2019-07-02 ! !CH3OCH3-DME+H=CH3OCH2+H2 3.191E+07 1.90 3.697E+03 ! Baulch 2005 error(+/-0.3-0.5) 270-2000 K | 1st 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 6.022E+03 2.68 8.329E+03 ! Baulch 2005 error(+/-0.2-0.4) 300-1600 K 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+HO2=CH3OCH2+H2O2 3.170E-03 4.64 1.055E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! Mendes, Zhou, Curran, J. Phys. Chem. A 118 (2014) 1300-1308 ! The rate paramter of CH3OCH3-DME+HO2=CH3OCH2+H2O2 from Mendes 2014 used by Hashemi 2019 drastically ! impacts the ignition delay time of DME at low temperature 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+CH3O2=CH3OCH2+CH3O2H 6.340E-04 4.64 1.0556E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! est 20% of CH3OCH3+HO2=CH3OCH2+H2O2 ! 20%: ~ the ratio between abstraction by CH3OO and HO2 from CH4 and C2H6 (Carstensen, Dean, Deutschmann, Proc. Combust. Inst. 31 (2007) 149 157) ! !# CH3OCH3-DME+HCO=CH3OCH2+CH2O 9.820E-14 7.37 9.730E+03 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! Added on 2019-07-02 ! CH3OCH3-DME+CH3OCH2O2=CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 ! H.J. Curran, IJCK, 32 (2000) 713-740 !CH3OCH3-DME+CH3OCH2O2=CH3OCH2+CH3OCH2O2H 7.000E-04 4.85 1.034E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! est: 2 * CH3OO+CH3OH=CH3OOH+CH2OH and CH3OH+HO2=CH2OH+H2O2 ! CH3OCH3-DME+C2H5O2=CH3OCH2+C2H5O2H 5.072E-04 4.64 1.055E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! Added on 2019-07-02 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+CH3O=CH3OCH3-DME+CH2O 2.400E+12 0.00 0.000E+00 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! estimated based on analogy to CH2OH+CH3O=CH3OH+CH2O CH3OCH2+HCO=CH3OCH3-DME+CO 1.000E+13 0.000 0.000E+00 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! est CH2OH+HCO=CH3OH+CO (comparable to C2H5+HCO=C2H6+CO/ 4.3E13/0/0) ! Added on 2019-07-02 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 !CH3OCH2+HO2=CH3OCH2O+OH 2.580E+16 -1.178 1.148E+02 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! est nC3H7+HO2=nC3H7O+OH which is comparable to CH3+HO2=CH3O+OH & C2H5+HO2=CH3CH2O+OH ! 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+OH=CH3OCO+H2O 8.840E+04 2.578 -1.914E+03 ! Vermeire et al.; CnF 190 (2018) 270-283, !CH3OCHO+OH=CH2OCHO+H2O 3.050E+01 3.479 -2.815E+03 ! Vermeire et al.; CnF 190 (2018) 270-283, !CH3OCHO+OH=CH3OCO+H2O 1.220E+16 -1.00 4.946E+03 ! Alzueta 2013; Combustion and Flame 160 (2013) 853–860 !CH3OCHO+OH=CH2OCHO+H2O 8.860E+12 0.10 3.340E+03 ! Alzueta 2013; Combustion and Flame 160 (2013) 853–860 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 ! 6.500E+05 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+H=CH2OCHO+H2 1.330E+06 2.54 6.756E+03 ! 6.650E+05 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) !CH3OCHO+H=CH3OCO+H2 9.460E+06 2.078 7661.000 ! Vermeire 2018; DMM JSR !CH3OCHO+H=CH2OCHO+H2 2.590E+05 2.600 8405.000 ! Vermeire 2018; DMM JSR !CH3OCHO+H=CH3OCO+H2 2.580E+05 2.50 5.736E+03 ! Marrodan 2015; DMM Flow !CH3OCHO+H=CH2OCHO+H2 6.650E+05 2.50 6.496E+03 ! Marrodan 2015; DMM Flow 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 ! First used 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 9416.71/ ! PLOG/ 1.00 1.25E+16 -1.83 11340.77/ ! PLOG/ 10.00 1.04E+18 -2.10 12826.89/ ! PLOG/ 100.00 8.69E+17 -1.81 13656.72/ ! CH3OCO<=>CH3O+CO 4.09E+05 0.81 21969.12 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 0.05 1.03E+03 1.29 25400.95/ ! PLOG/ 1.00 4.09E+05 0.81 21969.12/ ! PLOG/ 10.00 9.02E+14 -1.72 21767.45/ ! PLOG/ 100.00 2.82E+22 -3.44 23592.37/ ! !# CH2O+HCO<=>CH2OCHO 1.500E+11 0.00 1.190E+04 ! Burke et al., C&Flame 162 (2015) 315–330 !First used CH2OCHO=CH2O+HCO 3.999e+28 -4.99 3.667E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 PLOG / 0.001 8.273e+36 -8.38 36590.0 / ! Fitted to 12 data points; dA = *|/ 11.3003, dn = +|- 0.314815, dEa = +|- 1.81291 kJ/mol' PLOG / 0.004 8.019e+36 -8.18 37180.0 / ! ! Added on 2019-07-02 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 / ! Fitted to 12 data points; dA = *|/ 20.3681, dn = +|- 0.391303, dEa = +|- 2.25338 kJ/mol' ! E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C.-J. Sung, W.H. Green, Combust. Flame 168 (2016) 310 330. ! Added on 2019-07-02 ! !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 !AUTHOR: !REF: 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 ! CH3OCO<=>CH2OCHO 1.922E+03 -0.604 28799.4 !AUTHOR: !REF: Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A.; Proc. Combust. Inst., 2019 ! PLOG/ 1.0000 1.922E+03 -0.604 28799.4/ ! PLOG/ 10.0000 4.755E+61 -18.441 46780.4/ ! PLOG/ 100.0000 7.432E+17 -4.144 29981.1/ !!Proc. Combust. Inst., 37 (2019) 307–314 CH2OCHO<=>CH3O+CO 2.985E+18 -2.669 35187.4 !AUTHOR: !REF: 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 !AUTHOR: !REF: 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 ! CH2OCHO<=>CH2O+HCO 3.688E+30 -5.600 38220.9 !AUTHOR: !REF: Minwegen, H.; Döntgen, M.; Hemken, C.; Büttgen, R.; Leonhard, K. & Heufer, K. A. ;Proc. Combust. Inst., 2019 ! PLOG/ 0.1000 6.072E+35 -7.444 39083.4/ ! PLOG/ 1.0000 3.688E+30 -5.600 38220.9/ ! PLOG/ 10.0000 4.042E+24 -3.598 36860.8/ ! PLOG/ 100.0000 8.354E+18 -1.753 35303.8/ !!Proc. Combust. Inst., 37 (2019) 307–314 !------------ 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=CH3OCH2O2 5.063E+45 -11.011 7978.4 !# PLOG / 0.987 5.063E+45 -11.011 7978.4 / !Av. (max) fit. error: 9.5% (30.2%) !# PLOG / 2.961 2.335E+40 -9.174 6893.4 / !Av. (max) fit. error: 10.7% (31.1%) !# PLOG / 6.168 2.441E+36 -7.837 5956.3 / !Av. (max) fit. error: 10.9% (29.6%) !# PLOG / 12.337 3.241E+32 -6.552 4978.5 / !Av. (max) fit. error: 10.5% (26.7%) !# PLOG / 24.673 5.145E+28 -5.303 3977.4 / !Av. (max) fit. error: 9.5% (22.8%) !# PLOG / 49.346 1.563E+25 -4.153 3023.9 / !Av. (max) fit. error: 8.1% (19.3%) !# PLOG / 98.692 1.397E+22 -3.161 2182.5 / !Av. (max) fit. error: 6.5% (16.2%) !# ! Eskola, Carr, Shannon, Wang, Blitz, Pilling, Seakins, J. Phys. Chem. A 2014, 118, 6773 6788 !# ! PLOG fitting for 2a) R+O2=RO2 ! ! 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 !# CH3OCH2O2+CH3OCH2O2=>CH3OCH2O+CH3OCH2O+O2 1.48289E+20 -3.51727 -698.022 ! !# PLOG / 0.03289 8.7682E+20 -4.0206 -700.070/ !# PLOG / 0.06579 9.1063E+20 -3.9813 -700.067/ !# PLOG / 0.13158 5.67034E+23 -5.07465 -700.067/ !# PLOG / 0.26316 5.36207E+22 -4.64244 -700.067/ !# PLOG / 0.526316 1.25374E+21 -3.93198 -700.067/ !# PLOG / 0.78947 4.37972E+19 -3.3345 -700.067/ !# PLOG / 1.05263 1.48289E+20 -3.51727 -698.022/ !# PLOG / 100 1.596E+23 -4.5 0/ !# ! E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C.-J. Sung, W.H. Green, Combust. Flame 168 (2016) 310 330. !#! ------ ------ ------ ! !# CH3OCH2O2+CH3OCH2O2=>CH3OCHO+CH3OCH2OH+O2 6.3552E+19 -3.51727 -698.022 !# PLOG / 0.03289 3.7578E+20 -4.0206 -700.070/ !# PLOG / 0.06579 3.9027E+20 -3.9813 -700.067/ !# PLOG / 0.13158 2.4301E+23 -5.07465 -700.067/ !# PLOG / 0.26316 2.2980E+22 -4.64244 -700.067/ !# PLOG / 0.526316 5.3732E+20 -3.93198 -700.067/ !# PLOG / 0.78947 1.8770E+19 -3.3345 -700.067/ !# PLOG / 1.05263 6.3552E+19 -3.51727 -698.022/ !# PLOG / 100 6.84E+22 -4.5 0/ ! E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C.-J. Sung, W.H. Green, Combust. Flame 168 (2016) 310 330. !# CH3OCH2OH=HOCH2O+CH3 1.475E+22 -1.770 84720 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 !# CH3OCH2OH=CH2OH+CH3O 5.043E+23 -2.240 91601 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! !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 ! !#HO2CH2OCHO=OCH2OCHO+OH 1.820E+20 -1.58 3.887E+04 ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 ! RMG database http://rmg.mit.edu/ (Release: 2 Jun 2017) / RMG-Py rate rules (reverse) ! 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=HOCHO+HCO 1.213e+25 -4.38 16810.0 ! !# PLOG / 0.001 1.647E+22 -4.50 13600 / ! Fitted to 10 data points; dA = *|/ 19.2871, dn = +|- 0.398772, dEa = +|- 1.86833 kJ/mol !# PLOG / 0.004 4.398E+23 -4.73 14300 / !# PLOG / 0.018 1.145E+25 -4.96 15120 / !# PLOG / 0.075 1.439E+26 -5.10 15960 / !# PLOG / 0.316 2.363E+26 -4.97 16620 / !# PLOG / 1.334 1.213E+25 -4.38 16810 / !# PLOG / 5.623 1.346E+22 -3.31 16400 / !# PLOG / 23.714 1.583E+18 -1.98 15540 / !# PLOG / 100.000 4.147E+14 -0.80 14630 / ! Fitted to 10 data points; dA = *|/ 3.5, dn = +|- 0.168805, dEa = +|- 0.790884 kJ/mol ! E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C.-J. Sung, W.H. Green, Combust. Flame 168 (2016) 310 330. ! Hashemi 2019; Combustion and Flame 205 (2019) 80–92 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 4.500E+15 -1.11 0.000E+00 ! Burke et al., C&Flame 162 (2015) 315–330 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/ ! REF: Burke/DME/AramcoMech2.0 !\COMMENT: 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) !\REF: CnF, Vol158 1032-1036, 2011 !\COMMENT: 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)=CH3OCH2+CH3O(+M) 2.60E+23 -1.96 88386.00 !Jacobs 2019 | \AUTHOR: Yasunaga: c2h5oc2h5(+m)<=>c2h5+c2h5o(+m) !\REF: CnF, Vol158 1032-1036, 2011 !\COMMENT: !#LOW/ 1.0737E+76 -16.418 98829.000 / ! LOW-PRESSURE-LIMIT !#TROE/ 8.7622E-005 5.8993E+02 6.8923E+03 1.9679E+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)=>CH3OH+CH3+HCO(+M) 1.00E+14 0.00 65200.000 ! AUTHOR: Sakai/DEE/Yasunaga!\REF: Sakai/DEE/Yasunaga:JPCA114(2010)9098-9109/CnF2011 !\COMMENT: , 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 !\REF: 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 ! \2unimolecular decomposition RH CH3OCH2OCH3<=>CH3OCH2OCH2+H 1.895E+17 0.00 9.812E+04 ! \AUTHOR: Rocha/DME !\REF: ECM17:analogy to the reaction CH3OCH3=CH3CH2+H, CH3OCH2OCH3<=>CH3OCHOCH3+H 1.895E+17 0.00 9.812E+04 ! \AUTHOR: Rocha/DME !\REF: 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. ! !-------------Sun 2018; Combustion and Flame 193 (2018) 491–501--------------! !# CH3OCH2OCH3=>CH3OH+CH3+HCO 2.500E+12 0.00 5.500E+04 ! 5.000E+12 / Sun 2018 | Glaude et al., Proc. Combust. Instit. 30(2005) 1095-1102 ! First used ! !CH3OCH2OCH3=CH3OCH2O+CH3 3.931E+18 -0.61 8.138E+04 ! 3.931E+18 / Sun 2018 | Glaude et al., Proc. Combust. Instit. 30(2005) 1095-1102 !CH3OCH2OCH3=CH3OCH2+CH3O 2.548E+19 -0.74 8.735E+04 ! 2.548E+19 / Sun 2018 | Glaude et al., Proc. Combust. Instit. 30(2005) 1095-1102 ! !# CH3OCH2OCH3=CH3OCH2O+CH3 3.100E+13 0.00 6.324E+04 ! 1100 − 1550 K ! Golka 2019; PROCI 37 (2019) 179–187 !First used !# CH3OCH2OCH3=CH3OCH2+CH3O 3.100E+13 0.00 6.324E+04 ! 1100 − 1550 K ! Golka 2019; PROCI 37 (2019) 179–187 !First used ! !CH3OCH2OCH3=CH3OCH2O+CH3 8.500E+41 -7.95 9.180E+04 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 !CH3OCH2OCH3=CH3OCH2+CH3O 1.240E+25 -2.29 8.532E+04 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 ! !CH3OCH2OCH3=CH3OCH2+CH3O 1.480E+106 −26.00 1.298E+05 ! Peukert et al.; J. Phys. Chem. A 2018, 122, 7559−7571 !PLOG/0.001 1.436E+102 -26.00 1.165E+05/ ! 900−1500 K !PLOG/0.01 2.542E+103 -26.00 1.200E+05/ ! !PLOG/0.1 5.864E+104 -26.00 1.245E+05/ ! !PLOG/1.0 1.480E+106 -26.00 1.298E+05/ ! !PLOG/2.0 3.726E+106 -26.00 1.314E+05/ ! !PLOG/5.0 4.636E+98 -23.60 1.280E+05/ ! !PLOG/10.0 2.925E+91 -21.45 1.245E+05/ ! !PLOG/100.0 2.994E+64 -13.48 1.102E+05/ ! !PLOG/1000.0 1.623E+42 -6.980 9.754E+04/ ! ! !----------------------------------------------------------------------------! !hydrogen abstractions and b-scissions ! !CH3OCH2OCH3+H=CH3OCH2OCH2+H2 3.940E+00 4.13 1.780E+03 ! Sun 2017; POMDME3 | analogy to the reaction CH3OCH3+H=CH3OCH2+H2 from Reference 1 !CH3OCH2OCH3+H=CH3OCHOCH3+H2 3.700E+12 0.00 3.170E+03 ! Sun 2017; POMDME3 | analogy to the reaction CH3CH2OCH2CH3+H=CH3CH2OCHCH3+H2 from Reference 2, with the A factor divided by 2 !CH3OCH2OCH3+H=CH3OCH2OCH2+H2 5.040E+06 2.300 6.453E+03 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 !CH3OCH2OCH3+H=CH3OCHOCH3+H2 2.180E+10 1.155 6.548E+03 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 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+H=CH3OCH2OCH2+H2 9.290E+12 0.00 3.382E+03 ! 850 − 1100 K | Golka 2019; PROCI 37 (2019) 179–187 !CH3OCH2OCH3+H=CH3OCHOCH3+H2 7.020E+12 0.00 1.420E+03 ! 850 − 1100 K | Golka 2019; PROCI 37 (2019) 179–187 ! !CH3OCH2OCH3+OH=CH3OCH2OCH2+H2O 1.954E+07 1.89 -3.656E+02 ! Sun 2017; POMDME3 | analogy to the reaction CH3OCH3+H=CH3OCH2+H2O from Reference 3 !CH3OCH2OCH3+OH=CH3OCHOCH3+H2O 1.130E+03 2.93 4.040E+03 ! Sun 2017; POMDME3 | analogy to the reaction CH3OCH3+OH=CH3OCH2+H2O from Reference 2, with the A factor divided by 2 !CH3OCH2OCH3+OH=CH3OCH2OCH2+H2O 2.030E-01 4.224 -5712.237 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 !CH3OCH2OCH3+OH=CH3OCHOCH3+H2O 1.000E+05 2.482 -3680.688 ! Vermeire et al., Combustion and Flame 190 (2018) 270–283 !First used !CH3OCH2OCH3+OH=CH3OCH2OCH2+H2O 6.063E+01 3.498 -2.206E+03 ! He et al.; Fuel 212 (2018) 223–235 !CH3OCH2OCH3+OH=CH3OCHOCH3+H2O 1.892E+04 2.721 -1.243E+03 ! He et al.; Fuel 212 (2018) 223–235 ! Second use | Quantum calculation by He et al.; Fuel 212 (2018) 223–235 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 ! Increasing R1 decreaes IDT at lower temperature but starts to show NTC behaviour ! Decreasing R2 decreaes IDT mainly at lower temperture ! A*0.75 = 1.419E+04 | Jacobs 2019; Combustion and Flame 205 (2019) 522–533 cited HE/PODE3; Fuel 212 (2018) 223-235 | !CH3OCH2OCH3+OH=CH3OCH2OCH2+H2O 1.077E+03 3.12 -1.725E+03 ! fitting in this work ! Sun 2018; Combustion and Flame 193 (2018) 491–501 !CH3OCH2OCH3+OH=CH3OCHOCH3+H2O 5.307E+08 1.38 3.062E+02 ! fitting in this work ! Sun 2018; Combustion and Flame 193 (2018) 491–501 ! !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 1.019E+01 3.78 9.688E+03 ! analogy to the reaction CH3OCH3+CH3=CH3OCH2+CH4 from Reference 6 !CH3OCH2OCH3+CH3=CH3OCHOCH3+CH4 4.997E+11 0.00 9.767E+03 ! analogy to the reaction CH3CH2OCH2CH3+CH3=CH3CH2OCHCH3+CH4 from Reference 7,with the A factor divided by 2 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+CH3=>CH3OCHO+CH3+CH4 3.702E-02 4.213 1.074E+04 ! 500–2000 K / Kopp 2018; Combustion and Flame 189 (2018) 433–442 !!PLOG /0.01 7.981E+02 2.954 10792.2 / ! 500–2000 K !!PLOG /0.10 9.839E+01 3.226 11264.1 / ! 500–2000 K !!PLOG /1.00 3.702E-02 4.213 10749.9 / ! 500–2000 K !!PLOG /10.0 3.637E-11 6.776 7579.6 / ! 500–2000 K !!PLOG /100.0 1.527E-28 11.642 -421.4 / ! 500–2000 K ! !CH3OCH2OCH3+HO2=CH3OCH2OCH2+H2O2 1.680E+13 0.00 1.769E+04 ! Sun 2017; PROCI 36 (2017) 1269–1278 | analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 from Reference 8 !CH3OCH2OCH3+HO2=CH3OCHOCH3+H2O2 1.475E+04 2.60 1.390E+04 ! Sun 2017; PROCI 36 (2017) 1269–1278 | Reference 9 !CH3OCH2OCH3+HO2=CH3OCH2OCH2+H2O2 1.320E+01 3.557 1.269E+04 ! Vermeire et al.; Combust. Flame 190 (2018) 270-283 | Sun 2018 | Jacobs 2019 !CH3OCH2OCH3+HO2=CH3OCHOCH3 +H2O2 2.260E+02 3.163 1.175E+04 ! Vermeire et al.; Combust. Flame 190 (2018) 270-283 | Sun 2018 | Jacobs 2019 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 ! Rate from He 2018 improves in JSR fuel decomposition !CH3OCH2OCH3+HO2=CH3OCH2OCH2+H2O2 3.170E-03 4.64 1.055E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 !CH3OCH2OCH3+HO2=CH3OCHOCH3+H2O2 3.170E-03 4.64 1.055E+04 ! analogy to the reaction CH3OCH3+HO2=CH3OCH2+H2O2 ! Mendes, Zhou, Curran, J. Phys. Chem. A 118 (2014) 1300-1308 ! CH3OCH2OCH3+HCO=CH3OCH2OCH2+CH2O 3.680000E+013 +0.0000000E+000 +24713.192 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH3+HCO=CH3OCHOCH3+CH2O 5.4200000E+013 +0.0000000E+000 +22968.450 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! CH3OCH2OCH3+CH2OCHO=CH3OCH2OCH2+CH3OCHO 9.560000E+011 +0.0000000E+000 +17088.909 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCO=CH3OCH2OCH2+CH3OCHO 4.040000E+012 +0.0000000E+000 +15989.483 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCH2=CH3OCH2OCH2+CH3OCH3-DME 1.300000E+012 +0.0000000E+000 +19168.259 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! CH3OCH2OCH3+CH2OCHO=CH3OCHOCH3+CH3OCHO 2.5600000E+011 +0.0000000E+000 +14746.653 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-2838 CH3OCH2OCH3+CH3OCO=CH3OCHOCH3+CH3OCHO 1.0800000E+012 +0.0000000E+000 +13647.227 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH3+CH3OCH2=CH3OCHOCH3+CH3OCH3-DME 3.5200000E+011 +0.0000000E+000 +16826.003 !\AUTHOR: 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 6.020E+11 0.00 4.074E+03 ! He et al.; Fuel 212 (2018) 223–235 | analogy to the reaction CH3OCH3+CH3O=CH3OCH2+CH3OH from Reference 8 !CH3OCH2OCH3+CH3O=CH3OCHOCH3+CH3OH 5.000E+11 0.00 4.552E+03 ! He et al.; Fuel 212 (2018) 223–235 | Reference 9 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+CH3O<=>CH3OCH2OCH2+CH3OH 1.960E+03 2.93 3.441E+03 ! Jacobs 2019 | Vermeire (A)*2 !CH3OCH2OCH3+CH3O<=>CH3OCHOCH3+CH3OH 6.760E+03 2.13 4.493E+03 ! Jacobs 2019 | Vermeire (A)*2 ! Jacobs 2019; Combustion and Flame 205 (2019) 522–533; Vermeire (A)*2 ! 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+CH3O2=CH3OCH2OCH2+CH3O2H 1.268E-03 4.64 1.055E+04 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke 2014 mech !CH3OCH2OCH3+CH3O2=CH3OCHOCH3+CH3O2H 1.268E-03 4.64 1.055E+04 ! analogy to the reaction CH3OCH3+CH3O2=CH3OCH2+CH3O2H from Burke 2014 mech ! He et al.; Fuel 212 (2018) 223–235 ! 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 4.450E+14 -0.22 2.727E+04 ! Sun 2017; OME3 | analogy to the reaction CH3OCH2=CH3+CH2O from Reference 10 !# CH3OCH2OCH2=CH3OCH2+CH2O 4.750E+48 -11.151 37074.0 ! Kopp et al. Combust. Flame 189 (2018) 433-442 !# PLOG /0.01 1.121E+55 -13.866 35878.7/ ! 500–900 K !# PLOG /0.10 8.192E+52 -12.814 36796.5/ ! 500–1000 K !# PLOG /1.00 4.750E+48 -11.151 37074.0/ ! 500–1100 K !# PLOG /10.0 2.455E+40 -8.333 35458.4/ ! 500–1250 K !# PLOG /100.0 4.957E+30 -5.204 32608.2/ ! 500–1500 K CH3OCH2OCH2=CH3OCH2+CH2O 3.108E+35 -7.205 30972.400 ! Jacobs 2019 \AUTHOR: This study based on Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: new fit PLOG /0.0100 8.338E+27 -5.685 23840.900/ ! 8.338E+27 | 500.0-2000.0K; fit err.: 6.83e-02 | 8.338E+27 x2 = 1.668E+28 PLOG /0.0200 1.301E+29 -5.937 24765.000/ ! 1.301E+29 | 500.0-2000.0K; fit err.: 7.02e-02 | 1.301E+29 x2 = 2.602E+29 PLOG /0.0500 5.820E+30 -6.276 26210.500/ ! 5.820E+30 | 500.0-2000.0K; fit err.: 6.99e-02 | 5.820E+30 x2 = 1.164E+31 PLOG /0.1000 9.039E+31 -6.514 27332.100/ ! 9.039E+31 | 500.0-2000.0K; fit err.: 6.86e-02 | 9.039E+31 x2 = 1.808E+32 PLOG /0.2000 1.676E+33 -6.787 28442.800/ ! 1.676E+33 | 500.0-2000.0K; fit err.: 6.96e-02 | 1.676E+33 x2 = 3.352E+33 PLOG /0.5000 4.477E+34 -7.064 29925.300/ ! 4.477E+34 | 500.0-2000.0K; fit err.: 6.70e-02 | 4.477E+34 x2 = 8.954E+34 PLOG /1.0000 3.108E+35 -7.205 30972.400/ ! 3.108E+35 | 500.0-2000.0K; fit err.: 6.33e-02 | 3.108E+35 x2 = 6.216E+35 PLOG /2.0000 1.257E+36 -7.280 31914.800/ ! 1.257E+36 | 500.0-2000.0K; fit err.: 5.84e-02 | 1.257E+36 x2 = 2.514E+36 PLOG /5.0000 3.101E+36 -7.266 32950.100/ ! 3.101E+36 | 500.0-2000.0K; fit err.: 5.08e-02 | 3.101E+36 x2 = 6.202E+36 PLOG /10.000 1.860E+36 -7.108 33474.600/ ! 1.860E+36 | 500.0-2000.0K; fit err.: 4.28e-02 | 1.860E+36 x2 = 3.720E+36 PLOG /20.000 3.947E+35 -6.823 33750.300/ ! 3.947E+35 | 500.0-2000.0K; fit err.: 3.36e-02 | 3.947E+35 x2 = 7.894E+35 PLOG /50.000 6.750E+33 -6.198 33629.600/ ! 6.750E+33 | 500.0-2000.0K; fit err.: 1.91e-02 | 6.750E+33 x2 = 1.350E+34 PLOG /100.00 1.200E+32 -5.615 33263.800/ ! 1.200E+32 | 500.0-2000.0K; fit err.: 1.02e-02 | 1.200E+32 x2 = 2.400E+32 PLOG /500.00 1.305E+13 0.218 25699.800/ ! 1.305E+13 | 500.0-2000.0K; fit err.: 2.05e-03 inf | 1.305E+13 x2 = 2.610E+13 ! 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/ ! 500–900 K PLOG /0.10 1.255E+35 -9.160 34762.7/ ! 500–1000 K PLOG /1.00 9.294E+39 -9.923 40406.7/ ! 500–1100 K PLOG /10.0 2.463E+38 -8.824 43229.8/ ! 500–1250 K PLOG /100.0 8.417E+30 -6.113 43021.1/ ! 500–1500 K ! 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/ ! ! ! CH3OCH2OCH2=CH3OCHOCH3 3.340E+06 1.768 3.429E+04 ! C3H7O2r=C3H7O2r_1 ! Vermeire 2018; Combustion and Flame 190 (2018) 270–283 ! !CH3OCHOCH3=CH3OCHO+CH3 5.720E+15 -0.24 1.017E+04 ! Sun 2017; PROCI 36 (2017) 1269–1278 !analogy to the reaction CH3CH2OCHCH3=CH3CHO+CH3OCH2 from Reference 2 !CH3OCHOCH3=CH3OCHO+CH3 1.000E+13 0.00 3.250E+04 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !CH3OCHOCH3=CH3OCHO+CH3 6.170E+08 1.294 1.364E+04 ! Vermeire 2018; Combustion and Flame 190 (2018) 270–283 !CH3OCH2OCH2=CH3OCH2+CH2O 2.490E+14 -0.043 2.473E+04 ! Vermeire 2018; Combustion and Flame 190 (2018) 270–283 !! This reactin is below !!CH3OCH2O=CH3O+CH2O 1.320E+20 -2.02 2.075E+04 ! Reference 9 ! Already present in DME mechanism !!CH3OCH2O=CH3OCHO+H 5.450E+15 -0.69 2.223E+04 ! Reference 9 ! Already present in DME mechanism ! !--This sub-set from Marrodán 2015 to see later it was initially introduced---! !! CH3OCH2OCH2+O2(+M)=CH3OCH2O2+CH2O(+M) 6.400E+12 0.00 9.100E+01 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !! LOW /1.3E26 -3.0 0.000E+00/ ! !CH3OCH2OCH2+HO2=CH3OCH2O2+CH2OH 1.000E+12 0.00 0.000E+00 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !CH3OCH2OCH2+O2=>CH2O+CH3OCHO+OH 2.500E+11 0.00 -1.700E+03 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !CH3OCH2OCH2+HO2=>CH2O+CH3OCH2O+OH 3.000E+11 0.00 0.000E+00 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !CH3OCHOCH3+O2=>CH2O+CH3OCHO+OH 2.500E+11 0.00 -1.700E+03 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !CH3OCHOCH3+HO2=>CH3OCHO+CH3O+OH 1.000E+12 0.00 0.000E+00 ! Marrodán 2015; Energy Fuels, 2015, 29 (5), pp 3507–3517 !-----------------------------------------------------------------------------! !-------------------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 =============================================================! ! --- \DMM1: beta-reactions --- !! CH3OCH2OCH2=CH3OCH2+CH2O 3.1080000E+035 -7.2050000E+000 +30972.400 !\AUTHOR: This study based on Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: new fit !! PLOG /+0.0100 +8.3380000E+027 -5.6850000E+000 +23840.900/ ! 500.0-2000.0K; fit err.: 6.83e-02 ! above !! PLOG /+0.0200 +1.3010000E+029 -5.9370000E+000 +24765.000/ ! 500.0-2000.0K; fit err.: 7.02e-02 !! PLOG /+0.0500 +5.8200000E+030 -6.2760000E+000 +26210.500/ ! 500.0-2000.0K; fit err.: 6.99e-02 !! PLOG /+0.1000 +9.0390000E+031 -6.5140000E+000 +27332.100/ ! 500.0-2000.0K; fit err.: 6.86e-02 !! PLOG /+0.2000 +1.6760000E+033 -6.7870000E+000 +28442.800/ ! 500.0-2000.0K; fit err.: 6.96e-02 !! PLOG /+0.5000 +4.4770000E+034 -7.0640000E+000 +29925.300/ ! 500.0-2000.0K; fit err.: 6.70e-02 !! PLOG /+1.0000 +3.1080000E+035 -7.2050000E+000 +30972.400/ ! 500.0-2000.0K; fit err.: 6.33e-02 !! PLOG /+2.0000 +1.2570000E+036 -7.2800000E+000 +31914.800/ ! 500.0-2000.0K; fit err.: 5.84e-02 !! PLOG /+5.0000 +3.1010000E+036 -7.2660000E+000 +32950.100/ ! 500.0-2000.0K; fit err.: 5.08e-02 !! PLOG /+10.000 +1.8600000E+036 -7.1080000E+000 +33474.600/ ! 500.0-2000.0K; fit err.: 4.28e-02 !! PLOG /+20.000 +3.9470000E+035 -6.8230000E+000 +33750.300/ ! 500.0-2000.0K; fit err.: 3.36e-02 !! PLOG /+50.000 +6.7500000E+033 -6.1980000E+000 +33629.600/ ! 500.0-2000.0K; fit err.: 1.91e-02 !! PLOG /+100.00 +1.2000000E+032 -5.6150000E+000 +33263.800/ ! 500.0-2000.0K; fit err.: 1.02e-02 !! PLOG /+500.00 +1.3050000E+013 +0.2180000E+000 +25699.800/ ! 500.0-2000.0K; fit err.: 2.05e-03 inf ! !! CH3OCH2OCH2=CH3OCHO+CH3 9.2900000E+039 -9.9230000E+000 +40406.700 ! AUTHOR: Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: !! PLOG / +0.0100 +3.7700000E+035 -9.9970000E+000 +31719.300/ ! 500.0-900.0K; fit err.: ! above ! same rate !! PLOG / +0.1000 +1.2600000E+035 -9.1600000E+000 +34762.700/ ! 500.0-1000.0K; fit err.: !! PLOG / +1.0000 +9.2900000E+039 -9.9230000E+000 +40406.700/ ! 500.0-1100.0K; fit err.: !! PLOG / +10.000 +2.4600000E+038 -8.8240000E+000 +43229.800/ ! 500.0-1250.0K; fit err.: !! PLOG / +100.00 +8.4200000E+030 -6.1130000E+000 +43021.100/ ! 500.0-1500.0K; fit err.: ! !! CH3OCH2OCH2=CH3OCHOCH3 1.1890000E-170 +53.769000E+000 -41946.500 !\AUTHOR: Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: !! PLOG / +0.1000 +2.7630000E-146 +45.404000E+000 -35829.100/ ! 500.0-650.0K; fit err.: ! above ! same rate !! PLOG / +1.0000 +1.1890000E-170 +53.769000E+000 -41946.500/ ! 500.0-700.0K; fit err.: !! PLOG / +10.000 +7.0960000E-119 +38.106000E+000 -22258.100/ ! 500.0-800.0K; fit err.: !! PLOG / +100.00 +7.8670000E-032 +11.753000E+000 +11934.900/ ! 500.0-950.0K; fit err.: !! PLOG / +500.00 +8.5120000E+003 +2.3900000E+000 +32845.900/ ! 500.0-2000.0K; fit err.: ! !--- \R1+O2: R1O2 ------------------------------------------------------------------------------------------------------------------------------------------------------------- CH3OCH2OCH2+O2<=>CH3OCH2OCH2O2 1.1300000E+028 -5.2400000E+000 +4.0880000E+003 !\AUTHOR: Burke/DME/AramcoMech2.0!\REF: CH3OCH2+O2=CH3OCH2O2 !\COMMENT: PLOG / +1.0000000E-003 +1.1200000E+018 -3.3700000E+000 -4.2940000E+003 / ! CH3OCH2OCH2OO = CH3OCH2OCH2O2 PLOG / +1.0000000E-002 +1.3300000E+021 -3.9500000E+000 -2.6150000E+003 / PLOG / +1.0000000E+000 +1.1300000E+028 -5.2400000E+000 +4.0880000E+003 / PLOG / +2.0000000E+000 +3.9100000E+027 -5.0000000E+000 +4.5120000E+003 / PLOG / +1.0000000E+001 +2.7500000E+024 -3.8700000E+000 +4.2900000E+003 / PLOG / +2.0000000E+001 +2.9700000E+022 -3.2300000E+000 +3.7810000E+003 / PLOG / +5.0000000E+001 +5.1900000E+019 -2.3500000E+000 +2.9080000E+003 / PLOG / +1.0000000E+002 +5.4300000E+017 -1.7300000E+000 +2.2100000E+003 / !--- \DMM1: R1+RO2 CH3OCH2OCH2+CH3OCH2OCH2O2<=>CH3OCH2OCH2O+CH3OCH2OCH2O 9.0000000E+012 +0.0000000E+000 -1000.000 !\AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT:C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1; 0 CH3OCH2OCH2+CH3OCO2HOCH3<=>CH3OCH2OCH2O+CH3OCOHOCH3 9.0000000E+012 +0.0000000E+000 -1000.000 !\AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2; !--- \DMM1: R1+R CH3OCH2OCH2+CH3O<=>CH3OCH2OCH3+CH2O 2.4100000E+013 +0.0000000E+000 +0.0000000E+000 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2+CH3O<=>CH3OCH3+CH2O; CH3OCH2OCH2+HO2<=>CH3OCH2OCH2O+OH 9.0000000E+012 +0.0000000E+000 -1000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11-1; CH3OCH2OCH2+CH3O2<=>CH3OCH2OCH2O+CH3O 9.0000000E+012 +0.0000000E+000 -1000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11-1; ! !---\R1O2: Q1O2H --- CH3OCH2OCH2O2<=>CH2OCH2OCH2O2H 6.7000000E+007 +0.5850000E+000 +14125.238 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCH2O2<=>CH3OCHOCH2O2H 5.3700000E+008 +0.7650000E+000 +14651.051 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! !---\R1O2+R'O2 --- CH3OCH2OCH2O2+CH3OCH2OCH2O2=>CH3OCH2OCH2O+CH3OCH2OCH2O+O2 1.5470000E+023 -4.5000000E+000 +0.0000000E+000 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: 2*CH3OCH2O2=2*CH3OCHO+O2; CH3OCH2OCH2O2H+O2<=>CH3OCH2OCH2O2+HO2 3.7460000E+013 -0.7910000E+000 +33620.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2H-1+O2<=>C5H11O2-1+HO2; CH3OCH2OCH2O2H+HO2<=>CH3OCH2OCH2O2+H2O2 2.4000000E+012 +0.0000000E+000 +10000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2H-1+HO2<=>C5H11O2-1+H2O2; CH3OCH2OCH2O2+CH3O2=>CH3OCH2OCH2O+CH3O+O2 1.4000000E+016 -1.6100000E+000 +1860.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11O2-1+CH3O2=>O2+C5H11O-1+CH3O; ! CH3OCH2OCH2O2+CH3OCO2HOCH3=>CH3OCH2OCH2O+CH3OCOHOCH3+O2 1.5470000E+023 -4.5000000E+000 +0.0000000E+000 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: 2*CH3OCH2O2=2*CH3OCHO+O2; ! !---\R1O2H --- CH3OCH2OCH2O2+CH2O<=>CH3OCH2OCH2O2H+HCO 1.0000000E+012 +0.0000000E+000 +1.1660000E+004 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO; CH3OCH2OCH2O2H<=>CH3OCH2OCH2O+OH 2.0000000E+016 +0.0000000E+000 +42000.000 ! \AUTHOR: This study !\COMMENT: estimate ! !---\R1O --- CH3OCH2O+CH2O<=>CH3OCH2OCH2O 1.000000E+011 +0.0000000E+000 +7.9600000E+003 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3O+CH2O<=>CH3OCH2O; CH3OCH2OCH2O+O2<=>CH3OCH2OCHO+HO2 4.380000E-019 +9.5000000E+000 -5.5010000E+003 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2O+O2<=>CH3OCHO+HO2; CH3OCH2OCH2O<=>CH3OCH2OCHO+H 3.300000E+013 +4.0000000E-003 +2.6136300E+004 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2O<=>CH3OCHO+H; ! CH3OCHOCH2O2H<=>CH3OCH2OCHO+OH 1.620000E+008 +1.2800000E+000 +32839.388 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCH2OCH2O2<=>CH3OCH2OCHO+OH 2.820000E+006 +1.9700000E+000 +34894.800 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH2OCH2OCH2O2H<=>CH3OCH2OCHO+OH 8.540000E+012 -0.2300000E+000 +17065.010 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 ! !####### \CH3OCH2OCHO (MMF) ####### CH3OCH2OCHO<=>CH3+OCH2OCHO 2.331000E+019 -0.6610000E+000 +8.41390000E+004 !\AUTHOR:Burke/DME/AramcoMech2.0: DME=CH3+CH3O, CH3OCH2OCHO<=>CH3O+CH2OCHO 2.331000E+019 -0.6610000E+000 +8.41390000E+004 !\AUTHOR:Burke/DME/AramcoMech2.0: DME=CH3+CH3O CH3OCH2OCHO=CH3OCH3-DME+CO2 1.500000E+012 +0.0000000E+000 +59700.000 !\Author: Alzuetta/MF CnF 160 (2013) 853-860 !\Comment:CH3OCHO=CH4+CO2(+M), ! CH3OCH2OCHO+H=CH2OCH2OCHO+H2 2.29660124457E+004 +2.89765378142 +5203.484508 !\R1/DMM, !\COMMENT: 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 !\AUTHOR: 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 !\AUTHOR: HE/OME3 !\REF: Fuel 2012 (2018) 223-235: CH3OCH2OCHO+O=CH2OCH2OCHO+OH 5.4300000E+006 +2.1480000E+000 +3080.780 !\AUTHOR: 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 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+O2=CH2OCH2OCHO+HO2 1.8800000E+004 +2.8220000E+000 +42590.820 !\AUTHOR: 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 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HO2=CH2OCH2OCHO+H2O2 1.3200000E+001 +3.5600000E+000 +12691.200 !\AUTHOR: 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 !\AUTHOR: 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 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, A*.8 CH3OCH2OCHO+CH3O=CH3OCHOCHO+CH3OH 3.3800000E+005 +2.1300000E+000 +4493.308 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HCO=CH3OCHOCHO+CH2O 5.4200000E+013 +0.0000000E+000 +22968.450 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, ! CH3OCH2OCHO+CH3O2=CH2OCH2OCHO+CH3O2H 1.0600000E+001 +3.5600000E+000 +12691.200 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, Comment: A*.8 CH3OCH2OCHO+CH3O=CH2OCH2OCHO+CH3OH 9.8000000E+002 +2.9300000E+000 +3441.683 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, CH3OCH2OCHO+HCO=CH2OCH2OCHO+CH2O 3.6800000E+013 +0.0000000E+000 +24713.192 !\AUTHOR: 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 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283, A*0.5(ring) CH2OCH2OCH2O2H<=>trioxan+OH 2.5100000E+016 -1.4500000E+000 +15607.070 !\AUTHOR: Vermeire/DMM !\REF: 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 ! \AUTHOR: This study !\REF: QM calculation !\COMMENT: A*1.65 PLOG /0.0100 8.242E+13 -1.881 10397.300/ ! 500.0-2000.0K; fit err.: 2.34e-02 | 1.36E+14 /1.65 = | 8.242E+13 PLOG /0.0200 4.073E+14 -2.002 10846.600/ ! 500.0-2000.0K; fit err.: 2.52e-02 | 6.72E+14 /1.65 = | 4.073E+14 PLOG /0.0500 2.861E+16 -2.400 12169.600/ ! 500.0-2000.0K; fit err.: 3.07e-02 | 4.72E+16 /1.65 = | 2.861E+16 PLOG /0.1000 2.261E+17 -2.579 12802.000/ ! 500.0-2000.0K; fit err.: 3.33e-02 | 3.73E+17 /1.65 = | 2.261E+17 PLOG /0.2000 8.364E+18 -2.927 13994.900/ ! 500.0-2000.0K; fit err.: 3.70e-02 | 1.38E+19 /1.65 = | 8.364E+18 PLOG /0.5000 2.352E+20 -3.237 15085.300/ ! 500.0-2000.0K; fit err.: 4.11e-02 | 3.88E+20 /1.65 = | 2.352E+20 PLOG /1.0000 8.909E+21 -3.590 16368.200/ ! 500.0-2000.0K; fit err.: 4.38e-02 | 1.47E+22 /1.65 = | 8.909E+21 PLOG /2.0000 1.491E+23 -3.862 17358.600/ ! 500.0-2000.0K; fit err.: 4.67e-02 | 2.46E+23 /1.65 = | 1.491E+23 PLOG /5.0000 1.061E+25 -4.269 18996.600/ ! 500.0-2000.0K; fit err.: 4.84e-02 | 1.75E+25 /1.65 = | 1.061E+25 PLOG /10.000 1.776E+26 -4.525 20206.800/ ! 500.0-2000.0K; fit err.: 4.76e-02 | 2.93E+26 /1.65 = | 1.776E+26 PLOG /20.000 1.527E+27 -4.701 21283.300/ ! 500.0-2000.0K; fit err.: 4.51e-02 | 2.52E+27 /1.65 = | 1.527E+27 PLOG /50.000 5.527E+27 -4.736 22408.300/ ! 500.0-2000.0K; fit err.: 3.74e-02 | 9.12E+27 /1.65 = | 5.527E+27 PLOG /100.00 5.624E+27 -4.652 22993.800/ ! 500.0-2000.0K; fit err.: 3.09e-02 | 9.28E+27 /1.65 = | 5.624E+27 PLOG /500.00 6.848E+11 +0.429 17979.400/ ! 500.0-2000.0K; fit err.: 2.76e-03 inf | 1.13E+12 /1.65 = | 6.848E+11 ! CH3OCHOCH2O2H<=>CH3OCHO+CH2O2H 3.6250000E+022 -3.6890000E+000 16739.800 ! \AUTHOR: This study !\REF: QM calculation !\COMMENT: PLOG /0.0100 2.021E+14 -1.944 10645.800/ ! 500.0-2000.0K; fit err.: 2.45e-02 PLOG /0.0200 1.038E+15 -2.066 11092.000/ ! 500.0-2000.0K; fit err.: 2.65e-02 PLOG /0.0500 8.417E+16 -2.474 12457.200/ ! 500.0-2000.0K; fit err.: 3.19e-02 PLOG /0.1000 7.002E+17 -2.656 13092.700/ ! 500.0-2000.0K; fit err.: 3.46e-02 PLOG /0.2000 2.852E+19 -3.011 14319.300/ ! 500.0-2000.0K; fit err.: 3.83e-02 PLOG /0.5000 8.805E+20 -3.330 15424.600/ ! 500.0-2000.0K; fit err.: 4.25e-02 PLOG /1.0000 3.625E+22 -3.689 16739.800/ ! 500.0-2000.0K; fit err.: 4.51e-02 PLOG /2.0000 6.703E+23 -3.970 17751.500/ ! 500.0-2000.0K; fit err.: 4.82e-02 PLOG /5.0000 5.395E+25 -4.389 19433.200/ ! 500.0-2000.0K; fit err.: 4.99e-02 PLOG /10.000 9.867E+26 -4.653 20677.400/ ! 500.0-2000.0K; fit err.: 4.91e-02 PLOG /20.000 9.212E+27 -4.835 21786.300/ ! 500.0-2000.0K; fit err.: 4.67e-02 PLOG /50.000 3.548E+28 -4.874 22947.600/ ! 500.0-2000.0K; fit err.: 3.88e-02 PLOG /100.00 3.814E+28 -4.795 23559.200/ ! 500.0-2000.0K; fit err.: 3.23e-02 PLOG /500.00 2.543E+12 +0.374 18486.100/ ! 500.0-2000.0K; fit err.: 2.16e-03 inf ! CH2OCH2OCH2O2H<=>CH2O+CH2OCH2O2H 3.3900000E+016 -1.2300000E+000 +23374.760 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283,: C3H7O4r_5=CH2O+CH2OCH2O2H !\COMMENT: ! !---\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 ! \AUTHOR: !\REF: 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 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: DUPLICATE O2CH2OCH2OCH2O2H=HO2CH2OCH2OCHO+OH +1.55000000E+002 +3.3100000E+000 +34177.800 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: DUPLICATE O2CH2OCH2OCH2O2H<=>HO2CH2OCHOCH2O2H +5.37000000E+008 +0.7650000E+000 +14651.051 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy CH3OCH2OCH2OO = CH3OCHOCH2OOH !\COMMENT: HO2CH2OCHOCH2O2H=>HO2CH2OCHO+CH2O+OH +6.77000000E+011 +0.3200000E+000 +13021.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 ! HO2CH2OCHOCH2O2H<=>C3H6O3cy13_O2H+OH +4.60500000E+013 -0.3400000E+000 +15798.280 ! Jacobs 2019\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH3OCHOCH2OOH<=>C3H6O3cy13+OH !\COMMENT: A*0.5 HO2CH2OCHOCH2O2H<=>C3H6O3cy13_O2H+OH +9.21000000E+013 -0.3400000E+000 +15798.280 !Jacobs 2019/0.5 = original |\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH3OCHOCH2OOH<=>C3H6O3cy13+OH ! ! CH3OCO2HOCH2O2H<=>CH3OCO2H2OCHO+OH +9.4800000E+007 +1.0900000E+000 +18594.650 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCO2HOCH2O2H<=>CH3OCO2CH2O2H+OH +2.0300000E+009 +1.2200000E+000 +37810.707 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: , CH3OCOOCH2OOH: decomp-R3 CH3OCO2HOCH2O2H<=>CH3OCO2HHOCH2O2 +5.7800000E+013 -0.8990000E+000 +16781.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: ; CH3OCOOHHOCH2OO: decomp-R3 CH3OCO2HOCH2O2H<=>CH2OCO2HHOCH2O2H +1.8500000E+006 +1.5350000E+000 +17238.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: analog R3O2=Q3O2H, CH2OCO2HHOCH2O2H=>HO2CH2OCHO+CH2O+OH +5.0200000E+010 +0.7320000E+000 +18614.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH3OCOOHHOCH2 = MF + FA + OH !\COMMENT: C3H7O6r_3=CH2O+HO2CH2OCHO+OH , CH2OCO2HHOCH2O2H=>trioxan_O2H+OH +2.5100000E+016 -1.4500000E+000 +15607.070 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH2OCH2OCH2OOH<=>trioxan+OH !\COMMENT: CH2OCO2HHOCH2O2H=>C3H6O3cy13_O2H+OH +1.1800000E+013 -0.2800000E+000 +19431.170 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH3OCOOHHOCH2<=>ring+OH !\COMMENT: (ring_OOH) trioxan_O2H=>CH2O+OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 !\AUTHOR: This study \AUTHOR: !\COMMENT: estimate ROOH= RO+OH C3H6O3cy13_O2H=>CH2O+OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 !\AUTHOR: This study \AUTHOR: !\COMMENT: estimate ROOH= RO+OH ! !------------------------------------------------------------------------------------------------------- !---\Ket1=oxy-Ket1+OH --- CH3OCO2H2OCHO<=>CH3OCOHOCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! \AUTHOR: This study !\REF: estimate !\COMMENT: HO2CH2OCH2OCHO<=>OCH2OCH2OCHO+OH +2.0000000E+016 +0.0000000E+000 +42000.000 ! \AUTHOR: This study !\REF: estimate !\COMMENT: OCH2OCH2OCHO<=>CH2O+OCH2OCHO +2.3300000E+013 +0.159 23398.660 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: C3H5O4r_7=OCH2OCHO+CH2O ! !---\oxy-Ket1 decomp --- CH3OCOHOCHO<=>CH3OCHO+OCHO +1.5300000E+011 +0.3210000E+000 +7646.000 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 CH3OCOHOCHO<=>CH3O+OCHOCHO +2.6900000E+008 +1.6090000E+000 +10568.000 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: C3H5O4r_4=CH3O+C2H2O3_1; ! !---\cyl+OH and +HO2 --- C3H6O3cy13+OH=>CH3OCO+CH2O+H2O +3.3900000E+006 +2.0700000E+000 -521.000 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: 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 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: C3H6O3cy13+HO2=>CH3OCO+CH2O+H2O2 +1.3300000E+013 +0.0000000E+000 +16500.000 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: 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 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: ! trioxan+OH=>CH2O+CH2OCHO+H2O +3.3900000E+006 +2.0700000E+000 -521.000 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: 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 !\AUTHOR: HE/PODE3 !\REF: Fuel 212 (2018) 223-235 !\COMMENT: 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 ! \AUTHOR: This study based on Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: new fit PLOG / 0.0100 8.103E+10 -0.943 7409.000/ ! 500.0-2000.0K; fit err.: 1.14e-02 | 8.103E+10 x 1.5 = 1.215E+11 PLOG / 0.0200 2.344E+11 -0.994 7650.200/ ! 500.0-2000.0K; fit err.: 1.22e-02 | 2.344E+11 x 1.5 = 3.516E+11 PLOG / 0.0500 6.356E+12 -1.267 8617.200/ ! 500.0-2000.0K; fit err.: 1.67e-02 | 6.356E+12 x 1.5 = 9.534E+12 PLOG / 0.1000 2.380E+13 -1.351 8959.100/ ! 500.0-2000.0K; fit err.: 1.81e-02 | 2.380E+13 x 1.5 = 3.570E+13 PLOG / 0.2000 9.589E+13 -1.444 9337.800/ ! 500.0-2000.0K; fit err.: 1.96e-02 | 9.589E+13 x 1.5 = 1.438E+14 PLOG / 0.5000 3.182E+15 -1.748 10448.900/ ! 500.0-2000.0K; fit err.: 2.37e-02 | 3.182E+15 x 1.5 = 4.773E+15 PLOG / 1.0000 1.871E+16 -1.889 10983.200/ ! 500.0-2000.0K; fit err.: 2.59e-02 | 1.871E+16 x 1.5 = 2.807E+16 PLOG / 2.0000 3.609E+17 -2.157 11991.000/ ! 500.0-2000.0K; fit err.: 2.86e-02 | 3.609E+17 x 1.5 = 5.414E+17 PLOG / 5.0000 1.208E+19 -2.472 13213.500/ ! 500.0-2000.0K; fit err.: 3.15e-02 | 1.208E+19 x 1.5 = 1.812E+19 PLOG / 10.000 1.280E+20 -2.687 14026.300/ ! 500.0-2000.0K; fit err.: 3.42e-02 | 1.280E+20 x 1.5 = 1.920E+20 PLOG / 20.000 1.954E+21 -2.932 15091.200/ ! 500.0-2000.0K; fit err.: 3.52e-02 | 1.954E+21 x 1.5 = 2.931E+21 PLOG / 50.000 4.772E+22 -3.213 16421.200/ ! 500.0-2000.0K; fit err.: 3.57e-02 | 4.772E+22 x 1.5 = 7.158E+22 PLOG / 100.00 3.469E+23 -3.371 17385.500/ ! 500.0-2000.0K; fit err.: 3.43e-02 | 3.469E+23 x 1.5 = 5.204E+23 PLOG / 500.00 5.005E+10 0.986 14949.100/ ! 500.0-2000.0K; fit err.: 1.87e-03 | 5.005E+10 x 1.5 = 7.508E+10 !# CH3OCHOCH3=CH3OCHO+CH3 7.747E34 -7.526 1.905E+04 !Kopp et al. Combust. Flame 189 (2018) 433-442. !# PLOG / 0.10 6.038E31 -6.937 1.682E+04/ !# PLOG / 1.00 7.747E34 -7.526 1.905E+04/ !# PLOG / 10.0 2.385E35 -7.294 2.079E+04/ !# PLOG / 100.0 5.474E31 -5.826 2.116E+04/ ! CH3OCHOCH3=CH3OCH2+CH2O 4.8000000E-024 +8.4830000E+000 +19312.000 ! \AUTHOR: Kopp/DMM !\REF: CnF 189 (2018) 433-442 !\COMMENT: PLOG/10.0000 +4.8000000E-024 +8.4830000E+000 +19312.000/ ! 500.0-800.0K; fit err.: PLOG/100.000 +3.1200000E-001 +2.3470000E+000 +30854.500/ ! 500.0-950.0K; fit err.: ! !--- \R3+O2: R3O2 --- !AUTHOR: Burke/DME/AramcoMech2.0 !\REF: CH3OCH2+O2=CH3OCH2O2 !\COMMENT: A-Facor*3 CH3OCHOCH3+O2=CH3OCO2HOCH3 3.3900000E+028 -5.2400000E+000 +4.0880000E+003 !\AUTHOR: Burke/DME/AramcoMech2.0 !\REF: CH3OCH2+O2=CH3OCH2O2 !\COMMENT: A-Facor*3; PLOG / 1.00E-03 1.120E+18 -3.37 -4.294E+03 / ! 3.360E+18 /3 = 1.120E+18 PLOG / 1.00E-02 1.330E+21 -3.95 -2.615E+03 / ! 3.990E+21 /3 = 1.330E+21 PLOG / 1.00E+00 1.130E+28 -5.24 4.088E+03 / ! 3.390E+28 /3 = 1.130E+28 PLOG / 2.00E+00 3.910E+27 -5.00 4.512E+03 / ! 1.173E+28 /3 = 3.910E+27 PLOG / 1.00E+01 2.750E+24 -3.87 4.290E+03 / ! 8.250E+24 /3 = 2.750E+24 PLOG / 2.00E+01 2.970E+22 -3.23 3.781E+03 / ! 8.910E+22 /3 = 2.970E+22 PLOG / 5.00E+01 5.190E+19 -2.35 2.908E+03 / ! 1.557E+20 /3 = 5.190E+19 PLOG / 1.00E+02 5.430E+17 -1.73 2.210E+03 / ! 1.629E+18 /3 = 5.430E+17 ! !--- \DMM2: R3+R3O2 CH3OCHOCH3+CH3OCO2HOCH3<=>CH3OCOHOCH3+CH3OCOHOCH3 9.000E+12 0.000 -1000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017)ne !\COMMENT: C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2; CH3OCHOCH3+CH3OCH2OCH2O2<=>CH3OCOHOCH3+CH3OCH2OCH2O 9.000E+12 0.000 -1000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017) !\COMMENT: C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2; CH3OCHOCH3+HO2<=>CH3OCOHOCH3+OH 9.000E+12 0.000 -1000.000 ! \AUTHOR: Bugler/Pentane, Proc. Combust. Inst. 36 441-448 (2017): CH3OCHOCH3+CH3O2<=>CH3OCOHOCH3+CH3O 9.000E+12 0.000 -1000.000 ! \AUTHOR: 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 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2+CH3O<=>CH3OCH3+CH2O; ! !---\R3O2: Q3O2H --- CH3OCO2HOCH3<=>CH3OCO2H2OCH2 1.850E+06 1.535 17238.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-28 !\COMMENT: ! !---\R3O2+R'O2 --- CH3OCO2HOCH3+CH3OCO2HOCH3<=>CH3OCOHOCH3+CH3OCOHOCH3+O2 1.547E+23 -4.500 0.000E+00 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: 2*CH3OCH2O2=2*CH3OCHO+O2; !R3O2+R1O2 s.DMM1 CH3OCOOHHOCH3+O2<=>CH3OCO2HOCH3+HO2 4.380E+13 -0.812 3.364E+04 !\AUTHOR: 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 !\AUTHOR: 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 !\AUTHOR: 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 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO; CH3OCOOHHOCH3<=>CH3OCOHOCH3+OH 2.000E+16 0.000 4.200E+04 !\AUTHOR: This study!\REF: estimate ! !---\R3O --- CH3OCHO+CH3O<=>CH3OCOHOCH3 1.000E+11 0.00 7.960E+03 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3O+CH2O<=>CH3OCH2O; ! CH3OCOHOCH3+O2<=>CH3OCO2CH3+HO2 4.380E-19 9.50E+00 -5.501E+003 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCOHOCH3<=>CH3OCO2CH3+H 3.300E+13 4.00E-03 2.613E+004 !\AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: ! CH3OCO2HOCH3<=>CH3OCO2CH3+OH 1.670E+07 1.773 3.4416E+04 !\AUTHOR:Vermeire/DMM !\REF: CnF 190 (2018) 270-28\REF: C3H7O4r=C3H6O3+OH !\COMMENT:13.02.18 CH3OCO2H2OCH2<=>CH3OCO2CH3+OH 4.860E+04 2.360 3.1859E+04 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-28 ! !######### \CH3OCO2CH3(DMC) ############ CH3OCO2CH3<=>CH3OCH3-DME+CO2 5.000E+011 0.19 6.980E+04 ! \AUTHOR: !\REF: P.A. Glaude, Proc. Combust. Inst. 30 1095-1102 2004 !\COMMENT: DMC mech, 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 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: !\COMMENT: ! !---\Q3O2H decomp --- CH3OCO2H2OCH2=>CH2O+CH3OCHO+OH 5.020E+10 0.730 18614.000 ! \AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: !---\Q3O2H+O2 --- CH3OCO2H2OCH2+O2<=>CH3OCO2HHOCH2O2 5.430E+17 -1.730 2.210E+03 ! \AUTHOR: !\REF: Burke/DME/AramcoMech2.0 !\COMMENT: CH3OCH2+O2=CH3OCH2O2; pmax-values; ! !---\O2Q3O2H=Ket3+OH --- CH3OCO2HHOCH2O2<=>CH3OCO2CH2O2H+OH 2.640E+10 0.810 17136.710 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: !\COMMENT: CH3OCO2HHOCH2O2<=>CH3OCO2H2OCHO+OH 1.340E+04 2.930 36281.071 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: !\COMMENT: CH3OCOOHHOCHO: decomp-R1 CH3OCO2HHOCH2O2<=>CH2OCO2HHOCH2O2H 6.700E+07 0.585 14116.000 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\REF: analogy: CH3OCH2OCHOO = CH2OCH2OCH2OOH !\COMMENT: CH2OCO2HHOCH2O2H: decomp-R1 ! !---\Ket3=oxy-Ket3+OH --- CH3OCO2CH2O2H<=>CH3OCO2CH2O+OH 2.000E+16 0.000 42000.000 !\AUTHOR: This study !\REF: !\COMMENT: estimate ! !---\oxy-Ket3 decomp --- CH3OCO2CH2O<=>CH3OCO2+CH2O 4.190E+11 0.785 25884.320 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: C3H5O4r=C2H3O3r_2+CH2O CH3OCO2CH2O<=>CH3OCO2H+HCO 5.120E+10 0.653 13479.923 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: C3H5O4r=C2H4O3+HCO CH3OCO2<=>CH3O+CO2 3.470E+12 0.303 14746.653 !\AUTHOR: Vermeire/DMM !\REF: CnF 190 (2018) 270-283 !\COMMENT: C2H3O3r_2=CH3O+CO2; !-----------------------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 CH2CHO+NO2=CH2O+HCO+NO 8.900E+12 0.00 -1.590E+02 ![1,59] / Daguat 2001 !CH2CHO+NO2=CH2CO+HONO 2.000E+15 -0.68 1.430E+03 ! Doughty A Barnes FJ Bromly JH Haynes BS PCI 26 1996 !--------------------------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+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 5.900E+12 0.09 4.570E+02 ! Miller 2003: C&F 135 (2003) 357–362 also used by Tian 2009/Zhang 2011/Lamoureux 2016 HCCO+NO=HCN+CO2 3.700E+14 -0.75 -9.000E+01 ! Miller 2003: C&F 135 (2003) 357–362 also used by Tian 2009/Zhang 2011/Lamoureux 2016 ! !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+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 !-------Revison of reaction HCNO+OH !! HCNO+OH=CO+H2NO 1.000E+13 0.00 -1.490E+03 ! !!! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (63%) !!! Hue Minh Thi Nguyen, Trong Nghia Nguyen; Chemical Physics Letters 599 (2014) 15–22 !! HCNO+OH=HCO+HNO 6.000E+12 0.00 -1.490E+03 ! !!! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (37%) !!! Hue Minh Thi Nguyen, Trong Nghia Nguyen; Chemical Physics Letters 599 (2014) 15–22 ! 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 6.000E+13 0.00 5.700E+02 ! Mendiara 2009 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 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 CH2OH+HNO=CH3OH+NO 3.000E+13 0.00 0.000E+00 ! Mendiara 2009 !--------------------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 !CH3OCH3-DME+NO2=CH3OCH2+HONO 4.350E+02 3.32 2.003E+04 ! 1.450E+02 | Ye 2016; Energy Fuels 2016, 30, 10900−10908 !CH3OCH3-DME+NO2=CH3OCH2+HNO2 7.230E+03 2.90 2.747E+04 ! 2.410E+03 | Ye 2016; Energy Fuels 2016, 30, 10900−10908 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 3.500E+12 0.00 -1.192E+03 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 ! CH3OCH2O2+NO=CH3OCH2O+NO2 2.500E+12 0.00 -2.580E+02 ! Marrodán et al.; Combustion and Flame 197 (2018) 1–10 CH3OCH2O2+NO=CH3OCH2O+NO2 1.4E12 0.000 -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 6.50E+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 6.00E+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 9.60E+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 6.00E+13 0.00 3.030E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 !----------------------C2/C2O REACTIONS----------------------------------------! C2+NO=C2O+N 2.30E+13 0.00 8.640E+03 ! Tian et al. C&F 156 (2009) 1413–1426 C2+N2=CN+CN 1.50E+13 0.00 4.173E+04 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO=CO+NCO 1.00E+14 0.00 6.700E+02 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO2=CO2+NCO 5.10E+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 1.20E+11 0.0 1.900E+03 ! Moortgat et al. 1977 CH3ONO+H=>CH2O+H2+NO 1.40E+11 0.0 1.900E+03 ! Moortgat et al. 1977 CH3ONO+O=CH3O+NO2 1.40E+13 0.0 5.210E+03 ! Davidson and Thrush 1977, J. Chem. Soc., Faraday Trans. I, 1975,71, 2413-2420 CH3ONO+OH=CH3OH+NO2 6.00E+13 0.0 3.505E+03 ! Nielsen et al., Int J Chem Kinet 23:1095-1109 1991 ! CH3NO2(+M)=CH3+NO2(+M) 1.80E+16 0.0 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 3.30E+12 0.0 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; PCI 33 (2011) 407-414 ! CH3NO2+H=CH3NO+OH 1.40E+12 0.0 3.730E+03 ! Glarborg 1999 cited Ko T Fontijn A JPC 95:3984-3987 1991 CH3NO2+H=CH2NO2+H2 5.40E+02 3.5 5.200E+03 ! Glarborg 1999 CH3NO2+O=CH2NO2+OH 1.50E+13 0.0 5.350E+03 ! GLA/BEN99 cited Sutter LF Thrush BA J Chem Soc Faraday Trans 1 1997, 73, 2025 CH3NO2+O2=CH2NO2+HO2 2.00E+13 0.0 5.700E+04 ! Glarborg 1999 CH3NO2+OH=CH3OH+NO2 2.00E+10 0.0 -1.000E+03 ! Glarborg 1999 CH3NO2+OH=CH2NO2+H2O 5.00E+05 2.0 1.000E+03 ! Glarborg 1999 CH3NO2+HO2=CH2NO2+H2O2 3.00E+12 0.0 2.300E+04 ! Glarborg 1999 CH3NO2+CH2-3=CH3+CH2NO2 3.50E+12 0.0 7.900E+03 ! Mathieu 2016 cited beNdtSeN GLA/BEN99 CH3NO2+CH2-1=CH3+CH2NO2 1.00E+14 0.0 0.000E+00 ! Glarborg 1999 CH3NO2+CH3=CH2NO2+CH4 5.50E-01 4.0 8.300E+03 ! Glarborg 1999 CH3NO2+C2H5=CH2NO2+C2H6 3.00E+11 0.0 1.170E+04 ! Mathieu 2016 CH3NO2+CH3O=CH2NO2+CH3OH 3.00E+11 0.0 7.000E+03 ! Glarborg 1999 CH3NO2+NO2=CH2NO2+HONO 3.00E+11 0.0 3.200E+04 ! Glarborg 1999 CH3NO+NO2=CH3NO2+NO 1.30E+09 0.0 1.000E+04 ! Cooper 1989: Journal of Energetic Materials, 7:1-2, 55-76 ! !CH2NO2=CH2O+NO 5.00E+11 0.0 3.600E+04 ! 0.05 atm Bendtsen 2000 CH2NO2=CH2O+NO 1.00E+13 0.0 3.600E+04 ! 1 atm Glarborg 1999 CH2NO2+H=CH3+NO2 5.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+O=CH2O+NO2 5.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2OH+NO2 1.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2O+HONO 1.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+CH3=C2H5+NO2 5.00E+13 0.0 0.000E+00 ! Zhang 2011 ! !------------------------Reactions added in this work------------------------! ! 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 4.40E+08 1.50 378.0 ! Dean/Bozzelli 2000 CH3NO+O=CH2NO+OH 3.30E+08 1.50 3616.0 ! Dean/Bozzelli 2000 CH3NO+OH=CH2NO+H2O 3.60E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 CH3NO+CH3=CH2NO+CH4 7.90E+05 1.90 5415.0 ! Dean/Bozzelli 2000 CH3NO+NH2=CH2NO+NH3 2.80E+06 1.90 1073.0 ! Dean/Bozzelli 2000 CH3NO+O=CH3+NO2 1.70E+06 2.10 0.0 ! Dean/Bozzelli 2000 CH3NO+OH=CH3+HONO 2.50E+12 0.00 994.0 ! Dean/Bozzelli 2000 CH2NO=HNCO+H 2.30E+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 0.0 ! Dean/Bozzelli 2000 CH2NO+H=HCNO+H2 4.80E+08 1.50 -894.0 ! Dean/Bozzelli 2000 CH2NO+O=CH2O+NO 7.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+O=HCNO+OH 3.30E+08 1.50 -894.0 ! Dean/Bozzelli 2000 CH2NO+OH=CH2OH+NO 4.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+OH=HCNO+H2O 2.40E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 CH2NO+O2=CH2O+NO2 1.10E+23 -3.30 3895.0 ! Dean/Bozzelli 2000 CH2NO+CH3=C2H5+NO 3.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+CH3=HCNO+CH4 1.60E+06 1.90 -1113.0 ! Dean/Bozzelli 2000 CH2NO+NH2=CH2NH2+NO 3.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+NH2=HCNO+NH3 1.80E+06 1.90 -1152.0 ! 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 ! !------------------Added on 2019-6-28 From Glarborg 2018 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 ! C2H5O+NO2=CH3CHO+HONO 1.700E+12 0.00 0.000E+00 ! ! Batt L Int. Rev. Phys. Chem. 6:53-90 1987 ! Frost MJ Smith IWM JCSFT 86:1751-1756 1990 ! 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) END