!This mechanism is supplementary material to the work of !Authors:Krishna Prasad Shrestha, Lars Seidel, Thomas Zeuch and Fabian Mauss !Title: Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides !https://pubs.acs.org/doi/10.1021/acs.energyfuels.8b01056 !https://doi.org/10.1021/acs.energyfuels.8b01056 !Corresponding authors: Krishna Prasad Shrestha; E-mail: sthakrish@gmail.com / shrestha@b-tu.de ! Lars Seidel; E-mail: lars.seidel@logesoft.com !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 !---------------------- ! CH2-3(+M)=C+H2(+M) -> fixed CH2-3+M=C+H2+M ! CH2-3(+M)=CH+H(+M) -> fixed CH2-3+M=CH+H+M ! CH3(+M)=CH2-3+H(+M) -> fixed CH3+M=CH2-3+H+M ! CH3(+M)=CH+H2(+M) -> fixed CH3+M=CH+H2+M ! CH3O(+M)=CH2OH(+M) -> fixed CH3O+M=CH2OH+M ! Format updates to PLOG reactions ! Removed a reaction which appeared twice CH3CO+H(+M)=CH3CHO(+M) and HNO+NH2=NH3+NO and HNO+NH2=NH3+NO !--------------------------------- ! HNO3 and HONO2 were found to be same species so species HNO3 named is removed ! 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 CH* !Nitrogen Species N NO N2O NO2 NH NH2 NH3 HNO HONO H2NO NNH N2H2 N2H3 N2H4 H2NN HNOH NH2OH HNO2 HONO2 NO3 CN HCN HCNO NCN HNC HNCN H2CN C2N2 HOCN HNCO NCO HON 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 2.000E+12 0.00 1.000E+03 ! Hidaka 1996 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 JAS/KLIPP/HAR, JPCA 111 (2007) 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 CF 65:177 1986 CH2-3+CO2=CH2O+CO 1.000E+11 0.00 1.000E+03 ! GLA/MILL CF 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 !------------------------------------------------------------------------------ !---------------------------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 A/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 A/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 cited Mousavipour, JPCA 2011,115,3291 CH2O+OH=HOCHO+H 7.170E+05 1.83 -1.117E+03 ! Zhang 2017 cited Christensen, E&Fuels 2016,30,6709-6726 HOCHO+OH=CO+H2O+OH 1.850E+07 1.50 -9.620E+02 ! Leplat 2011 cited Marinov 1999 HOCHO+H=CO2+H2+H 4.240E+06 2.10 4.868E+03 ! Leplat 2011 cited Marinov 1999 HOCHO+H=CO+H2+OH 6.060E+13 -0.35 2.988E+03 ! Leplat 2011 cited Marinov 1999 HOCHO+CH3=CH4+CO+OH 3.900E-07 5.80 2.200E+03 ! Leplat 2011 cited Marinov 1999 HOCHO+O=CO+OH+OH 1.770E+18 -1.90 2.975E+03 ! Leplat 2011 cited Marinov 1999 HOCHO+HO2=>H2O2+CO+OH 1.000E+12 0.00 1.192E+04 ! Marinov 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 6.74E+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 1.90E+11 0.00 9.842E+03 ! Srinivasan et al. JPCA 109:7902-7914 2005 CH3+O2=CH3O+O 7.50E+12 0.00 2.829E+04 ! Srinivasan et al. JPCA 109:7902-7914 2005 CH3+HO2=CH3O+OH 8.000E+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 LOW / 3.800E+39 -6.564 6744. / ! 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 ! Hashemi 2017 cited Sivaramakrishnan et al., J Phys Chem A 2015, 119, 7724-7733 PLOG/ 5.00E-02 2.9E18 -1.840 2134.0/ ! PLOG/ 1.00E-01 8.7E18 -1.970 2684.0/ ! PLOG/ 1.00E+00 1.8E20 -2.300 4781.0/ ! PLOG/ 1.00E+01 1.1E21 -2.450 7417.0/ ! CH3+HCO=CH2CO+H2 4.900E+08 0.75 8.420E+02! Hashemi 2017 cited Sivaramakrishnan et al., J Phys Chem A 2015, 119, 7724-7733 PLOG/ 5.00E-02 6.1E06 1.240 -1733.0/ ! PLOG/ 1.00E-01 1.1E07 1.180 -1303.0/ ! PLOG/ 1.00E+00 4.9E08 0.750 842.0/ ! PLOG/ 1.00E+01 1.6E11 0.109 4387.0/ ! 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=CH2OH+M 1.000E+14 0.00 1.912E+04 ! USC 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(+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, JPCA 103:8021-8029 1999 (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 cited TSA JPCRD 16:471 1987 CH2OH+HCO=CH3OH+CO 1.000E+13 0.00 0.000E+00 ! Li 2007 CH2OH+HCO=CH2O+CH2O 1.500E+13 0.00 0.000E+00 ! Li 2007 cited Friedrichs 2004 CH2OH+CH2OH=CH3OH+CH2O 4.800E+12 0.00 0.000E+00 ! Li 2007 cited TSA JPCRD 16:471 1987 CH2OH+CH3O=CH3OH+CH2O 2.400E+12 0.00 0.000E+00 ! Li 2007 cited TSA JPCRD 16:471 1987 !------------------------------------------------------------------------------ !-------------------------CH3O2 REACTIONS-------------------------------------- !------------------------------------------------------------------------------ CH3+O2(+M)=CH3O2(+M) 7.812E+09 0.90 0.000E+00 ! Aramco 2.0 cited Fernandes et al.,J Phys. Chem. A, (2006) 110:4442-4449./ Sarathy 2011 LOW /6.850E+24 -3.00 0.000E+00 / ! 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 ! RAS/GLA IJCK 40 (2008) 778-807 CH3O2+HCO=CH3O+H+CO2 3.000E+13 0.00 0.000E+00 ! RAS/GLA IJCK 40 (2008) 778-807 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 ! RAS/GLA IJCK 40 (2008) 778-807 CH3O2+CH3O2=CH3O+CH3O+O2 1.100E+18 -2.40 1.800E+03 ! RAS/GLA08b cited CEC05 250-2000K DUPLICATE ! CH3O2+CH3O2=CH3O+CH3O+O2 7.000E+10 0.00 8.000E+02 ! RAS/GLA08b 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 CH3O2+C2H5=CH3O+C2H5O 8.000E+12 0.00 -1.000E+03 ! CH3O2+C2H6=C2H5+CH3O2H 1.940E+01 3.64 1.710E+04 ! CAR/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 8.877E+05 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 ! LI07 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 ! LI07 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 ! WAR06 !------------------------------------------------------------------------------ !----------------------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 ! 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 ! 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 ! 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 ! 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 9.600E+10 -0.925 1.567E+03/ ! PLOG/ 1.0 2.400E+12 -0.925 1.567E+03/ ! PLOG/ 10. 2.500E+13 -0.927 1.579E+03/ ! PLOG/ 100. 7.000E+14 -1.064 1.744E+03/ ! !------------------------------------------------------------------------------- !----------------------C2 REACTIONS -------------------------------------------- !------------------------------------------------------------------------------- C2H+O=C2+OH 1.200E+13 0.00 0.000 ! T.Kathrotia 2011 C2H+H=C2+H2 6.200E+13 0.00 1.745E+04 ! T.Kathrotia 2011 C2+OH=C2O+H 5.000E+13 0.00 0.000 ! T.Kathrotia 2011 C2+O2=CO+CO 9.000E+12 0.00 9.790E+02 ! T.Kathrotia 2011 C2+OH=CH+CO 5.000E+13 0.00 0.000 ! T.Kathrotia 2011 C2+O=CO+C 1.000E+14 0.00 0.000 ! T.Kathrotia 2011 C2+CH4=C2H+CH3 3.000E+13 0.00 5.899E+02 ! T.Kathrotia 2011 C2+C2H2=C2H+C2H 1.000E+14 0.00 0.000 ! T.Kathrotia 2011 C2+C2H4=C2H+C2H3 1.000E+14 0.00 0.000 ! T.Kathrotia 2011 C2+C2H6=C2H+C2H5 5.000E+13 0.00 0.000 ! T.Kathrotia 2011 !------------------------------------------------------------------------------- !-------------------------C2O REACTIONS----------------------------------------- !------------------------------------------------------------------------------- HCCO+OH=C2O+H2O 3.000E+13 0.00 0.000E+00 ! Pauwel 1995 C2O+H=CH+CO 1.000E+13 0.00 0.000E+00 ! Pauwel 1995 C2O+O=CO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 C2O+OH=H+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 C2O+O2=O+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 C2O+O2=CO+CO2 1.000E+13 0.00 2.600E+03 ! Becker 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 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 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 ! Aramco 2.0 !------------------------------------------------------------------------------ !----------------------HCCO REACTIONS------------------------------------------ !------------------------------------------------------------------------------ CH+CO(+M)=HCCO(+M) 5.000E+13 0.00 0.000E+00 ! Leplat 2011 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 ! Leplat 2011 cited Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 HCCO+O2=CO2+CO+H 4.780E+12 -0.14 1.150E+03 ! Leplat 2011 cited Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 HCCO+O2=HCO+CO+O 2.200E+02 2.69 3.540E+03 ! Wang 2017 cited Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 HCCO+O=CH+CO2 2.950E+13 0.00 1.113E+03 ! ITV cited Peeters 1995 HCCO+CH3=C2H4+CO 7.000E+12 0.00 0.000E+00 ! HCCO+C2H2=C3H3+CO 1.000E+11 0.00 3.000E+03 ! MIL89 !------------------------------------------------------------------------------ !--------------------C2H2 REACTIONS-------------------------------------------- !------------------------------------------------------------------------------ C2H+H(+M)=C2H2(+M) 1.000E+17 -1.00 0.000E+00 ! Polimi v1412 LOW /3.750E+33 -4.80 1.900E+03/ ! 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 C2H2(+M)=H2CC(+M) 8.000E+14 -0.52 50750.0 ! Aramco cited LAS/WA LOW/2.450E+015 -0.640 49700.0/ ! 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 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 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 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 !+/- 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 ! Aramco 1.3 H2CC+OH=CH2CO+H 2.000E+13 0.00 0.000E+00 ! Aramco 1.3 H2CC+O2=HCO+HCO 1.000E+13 0.00 0.000E+00 ! Aramco 1.3 H2CC+C2H2(+M)=C4H4(+M) 3.500E+05 2.05 -2.400E+03 ! Aramco 1.3 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 !-----------------------C2H2+OH Reactions-------------------------------------- C2H2+OH=C2H+H2O 2.632E+06 2.14 1.706E+04 ! SJK, J. Phys. chem A 2005, 109, 6045-6055 C2H2+OH=HCCOH+H 2.415E+06 2.00 1.271E+04 ! SJK, J. Phys. chem A 2005, 109, 6045-6055 PLOG /1.000E-02 2.800E+05 2.28 1.242E+04 / ! 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 ! SJK 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 ! SJK 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 ! SJK 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---------------------------------------------------- !------------------------------------------------------------------------------ C2H2+OH(+M)=C2H2OH(+M) 2.290E+13 0.00 1808.0 ! Togbe 2011 cited Fulle, Ber.bunsenges.P.C. 101, 1433 (1997) 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 ! Togbe 2011 cited MILLER82 C2H2OH+H=CH2CO+H2 2.000E+13 0.00 4.000E+03 ! Togbe 2011 cited MILLER82 C2H2OH+O=CH2CO+OH 2.000E+13 0.00 4.000E+03 ! Togbe 2011 cited MILLER82 C2H2OH+OH=CH2CO+H2O 1.000E+13 0.00 2.000E+03 ! Togbe 2011 cited MILLER82 C2H2OH+O2=>HCO+CO2+H2 4.000E+12 0.00 -2.500E+02 ! GUTMAN C2H2OH=HCCOH+H 1.100E+31 -6.153 5.138E+04 ! Wang 2017 cited Bozzelli JW FPT 83:111-145 2003 PLOG /0.04 4.400E+29 -6.153 51383.0/ ! PLOG /1.0 1.100E+31 -6.153 51383.0/ ! PLOG /10. 1.500E+32 -6.168 52239.0/ ! PLOG /100. 5.500E+29 -5.057 52377.0/ ! C2H2OH+H=CH2CHO+H 5.000E+13 0.00 0.000E+00 ! Wang 2017 cited Glarborg, CF 115:1 1998 C2H2OH+O2=HOCHO+HCO 1.700E+12 0.00 0.000E+00 ! Wang 2017 C2H2OH+CH3=HCCOH+CH4 2.100E+13 0.00 0.000E+00 ! Wang 2017 !------------------------------------------------------------------------------ !-----------------------CH2CO REACTIONS---------------------------------------- !------------------------------------------------------------------------------ CH2-3+CO(+M)= CH2CO(+M) 8.100E+11 0.50 4510.00 ! Leplat 2011 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 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 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 CH2CO+CH3=C2H5+CO 4.769E+04 2.312 9.468E+03 ! Burke 2015 CH+CH2O=CH2CO+H 9.500E+13 0.00 -5.600E+02 ! Polimi v1412 CH2CO+CH2-1=C2H4+CO 1.600E+14 0.00 0.000E+00 ! Wang 2017 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 ! Aramco 2.0 cited Miller & Klippenstein PCCP 2004 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 ! Baulch2005 A/4.215E+13 error(+/-0.3) C2H3+H=H2CC+H2 6.000E+13 0.00 0.000E+00 ! Kopp 2014 C2H3+OH=C2H2+H2O 2.000E+13 0.00 0.000E+00 ! BAU92 C2H3+O=C2H2+OH 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3+O=CH3+CO 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3+O=HCO+CH2-3 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3+CH3=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! Kopp 2014 cited Baulch 2005 C2H3+C2H=C2H2+C2H2 5.000E+13 0.00 0.000E+00 ! Leplat 2011 cited Marinov 1999 C2H3+CH=C2H2+CH2-3 7.000E+13 0.00 0.000E+00 ! Leplat 2011 cited Marinov 1999 C2H3+HO2=CH2CHO+OH 3.000E+13 0.00 0.000E+00 ! Wang 2017 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 1.420E+10 0.209 3.934E+03 ! 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 1.750E+07 1.450 3.428E+03 ! 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/ ! !---------------------Formation of 2-Propanal---------------------------------- C2H3+HCO=C3H4O 1.831E+13 0.00 0.000E+00 ! Tsang86 !---------------------------C2H3+O2 REACTIONS --------------------------------- C2H3+O2=CHCHO+OH 2.750E+14 -1.83E+00 4.600E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.00E-02 3.910E+11 -1.10E-01 2.131E+03 / ! PLOG /1.00E-01 1.130E+09 5.50E-01 4.600E+01 / ! PLOG /3.16E-01 8.460E+08 5.60E-01 7.000E-01 / ! PLOG /1.00E+00 2.750E+14 -1.83E+00 4.600E+00 / ! PLOG /3.16E+00 2.580E+20 -2.84E+00 7.530E+03 / ! PLOG /1.00E+01 9.180E+14 -2.26E+00 -4.000E-01 / ! PLOG /3.16E+01 6.110E+25 -4.21E+00 1.305E+04 / ! PLOG /1.00E+02 1.650E+30 -5.35E+00 1.843E+04 / ! DUPLICATE ! C2H3+O2=CHCHO+OH 4.990E+11 -1.400E-01 1.995E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.00E-002 9.910E+11 -6.600E-01 -6.000E-01 / ! PLOG /1.00E-001 6.940E+14 -1.160E+00 4.542E+03 / ! PLOG /3.16E-001 2.790E+13 -7.200E-01 3.479E+03 / ! PLOG /1.00E+000 4.990E+11 -1.400E-01 1.995E+03 / ! PLOG /3.16E+000 2.350E+10 2.300E-01 1.573E+03 / ! PLOG /1.00E+001 1.700E+14 -8.200E-01 4.450E+03 / ! PLOG /3.16E+001 1.420E+11 5.000E-02 3.774E+03 / ! PLOG /1.00E+002 3.170E+11 -2.000E-02 5.338E+03 / ! DUPLICATE ! C2H3+O2=C2H2+HO2 2.150E+07 1.190E+00 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 2.7600E+00 -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 -1.290E+00 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 3.15E+00 -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 2.39E+00 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 3.010E+00 1.777E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.820E-01 3.120E+00 1.331E+03 / ! PLOG /1.000E-01 2.070E-01 3.110E+00 1.383E+03 / ! PLOG /3.160E-01 2.710E-01 3.080E+00 1.496E+03 / ! PLOG /1.000E+00 5.260E-01 3.010E+00 1.777E+03 / ! PLOG /3.160E+00 1.370E+00 2.900E+00 2.225E+03 / ! PLOG /1.000E+01 4.190E-01 2.930E+00 2.052E+03 / ! PLOG /3.160E+01 1.190E-04 4.210E+00 2.043E+03 / ! PLOG /1.000E+02 1.300E-03 3.970E+00 3.414E+03 / ! DUPLICATE ! C2H3+O2=CH3O+CO 1.030E+011 -3.30E-01 -7.478E+02 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 8.190E+018 -2.66E+00 3.201E+03 / ! PLOG /1.000E-01 4.060E+014 -1.32E+00 8.858E+02 / ! PLOG /3.160E-01 4.340E+014 -1.33E+00 9.006E+02 / ! PLOG /1.000E+00 1.030E+011 -3.30E-01 -7.478E+02 / ! PLOG /3.160E+00 1.890E+012 -3.00E+00 -8.995E+03 / ! PLOG /1.000E+01 1.930E+024 -5.63E+00 1.800E+00 / ! PLOG /3.160E+01 1.100E+018 -2.22E+00 5.178E+03 / ! PLOG /1.000E+02 5.790E+032 -6.45E+00 1.681E+04 / ! DUPLICATE ! C2H3+O2=CH3O+CO 5.770E+021 -3.540E+000 4.772E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.290E+009 1.800E-001 -1.717E+03 / ! PLOG /1.000E-01 5.990E+011 -2.930E+000 -9.564E+03 / ! PLOG /3.160E-01 2.910E+011 -2.930E+000 -1.012E+04 / ! PLOG /1.000E+00 5.770E+021 -3.540E+000 4.772E+03 / ! PLOG /3.160E+00 4.990E+015 -1.620E+000 1.849E+03 / ! PLOG /1.000E+01 9.330E+016 -1.960E+000 3.324E+03 / ! PLOG /3.160E+01 1.020E+072 -2.069E+001 1.586E+04 / ! PLOG /1.000E+02 1.100E+009 3.100E-001 1.024E+03 / ! DUPLICATE ! C2H3+O2=CO2+CH3 7.25E+031 -6.70E+00 1.044E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 2.37E+035 -7.76E+00 1.263E+04 / ! PLOG /1.000E-01 1.73E+035 -7.72E+00 1.252E+04 / ! PLOG /3.160E-01 4.47E+034 -7.55E+00 1.214E+04 / ! PLOG /1.000E+00 7.25E+031 -6.70E+00 1.044E+04 / ! PLOG /3.160E+00 3.63E+035 -7.75E+00 1.283E+04 / ! PLOG /1.000E+01 2.09E+035 -7.53E+00 1.405E+04 / ! PLOG /3.160E+01 3.84E+018 -2.44E+00 5.408E+03 / ! PLOG /1.000E+02 1.21E+032 -6.32E+00 1.619E+04 / ! DUPLICATE ! C2H3+O2=CO2+CH3 5.320E+013 -1.14E+000 4.467E+02 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 +6.270E+013 -1.16E+000 4.063E+02 / ! PLOG /1.000E-01 +6.240E+013 -1.16E+000 4.014E+02 / ! PLOG /3.160E-01 +6.120E+013 -1.16E+000 3.970E+02 / ! PLOG /1.000E+00 +5.320E+013 -1.14E+000 4.467E+02 / ! PLOG /3.160E+00 +1.450E+014 -1.26E+000 9.877E+02 / ! PLOG /1.000E+01 +5.020E+013 -1.11E+000 1.409E+03 / ! PLOG /3.160E+01 +1.400E+070 -2.01E+001 1.543E+04 / ! PLOG /1.000E+02 +9.210E+008 2.50E-001 8.553E+02 / ! DUPLICATE ! C2H3OO=CHCHO+OH 3.790E+046 -1.0720E+01 5.1900E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 3.640E+049 -1.2130E+01 6.7420E+04 / ! PLOG /1.000E-01 1.440E+036 -9.9200E+00 4.1220E+04 / ! PLOG /3.160E-01 4.180E+040 -1.0530E+01 4.3670E+04 / ! PLOG /1.000E+00 3.790E+046 -1.0720E+01 5.1900E+04 / ! PLOG /3.160E+00 1.600E+049 -1.1240E+01 5.4150E+04 / ! PLOG /1.000E+01 2.380E+051 -1.1640E+01 5.6980E+04 / ! PLOG /3.160E+01 2.000E+054 -1.2220E+01 6.1840E+04 / ! PLOG /1.000E+02 9.540E+195 -5.2270E+01 1.6350E+05 / ! DUPLICATE ! C2H3OO=CHCHO+OH 2.330E+124 -3.6770E+01 7.010E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.170E+056 -1.4810E+01 +6.070E+04 / ! PLOG /1.000E-01 2.320E+040 -9.3900E+00 +5.042E+04 / ! PLOG /3.160E-01 1.610E+043 -9.9900E+00 +5.029E+04 / ! PLOG /1.000E+00 2.330E+124 -3.6770E+01 +7.010E+04 / ! PLOG /3.160E+00 1.880E+103 -2.9490E+01 +6.541E+04 / ! PLOG /1.000E+01 5.960E+086 -2.3810E+01 +6.217E+04 / ! PLOG /3.160E+01 1.510E+057 -1.3940E+01 +5.539E+04 / ! PLOG /1.000E+02 1.790E+034 -6.4000E+00 +5.000E+04 / ! DUPLICATE ! C2H3OO=CH2CHO+O 7.620E+081 -2.128E+01 6.508E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.00E-002 2.700E+180 -4.819E+01 1.693E+05 / ! PLOG /1.00E-001 3.900E+038 -8.690E+00 4.277E+04 / ! PLOG /3.16E-001 4.570E+047 -1.121E+01 4.705E+04 / ! PLOG /1.00E+000 7.620E+081 -2.128E+01 6.508E+04 / ! PLOG /3.16E+000 1.860E+068 -1.683E+01 6.068E+04 / ! PLOG /1.00E+001 2.020E+055 -1.269E+01 5.584E+04 / ! PLOG /3.16E+001 1.110E+053 -1.179E+01 5.669E+04 / ! PLOG /1.00E+002 4.300E+048 -1.031E+01 5.609E+04 / ! DUPLICATE ! C2H3OO=CH2CHO+O 2.390E+33 -6.6200E+00 4.128E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.470E+30 -6.6400E+00 4.111E+04 / ! PLOG /1.000E-01 9.650E-12 5.9600E+00 2.289E+04 / ! PLOG /3.160E-01 3.950E+22 -3.7100E+00 3.627E+04 / ! PLOG /1.000E+00 2.390E+33 -6.6200E+00 4.128E+04 / ! PLOG /3.160E+00 6.370E+31 -5.9600E+00 4.126E+04 / ! PLOG /1.000E+01 2.130E+29 -5.1000E+00 4.071E+04 / ! PLOG /3.160E+01 4.660E+27 -4.5000E+00 4.053E+04 / ! PLOG /1.000E+02 5.990E+25 -3.8500E+00 4.012E+04 / ! DUPLICATE ! C2H3OO=CHOCHO+H 1.480E+44 -1.012E+01 4.079E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.00E-02 6.410E+80 -2.220E+01 5.175E+04 / ! PLOG /1.00E-01 3.310E+65 -1.701E+01 4.809E+04 / ! PLOG /3.16E-01 5.980E+51 -1.262E+01 4.300E+04 / ! PLOG /1.00E+00 1.480E+44 -1.012E+01 4.079E+04 / ! PLOG /3.16E+00 1.260E+59 -1.433E+01 5.139E+04 / ! PLOG /1.00E+01 4.930E+26 -4.670E+00 3.432E+04 / ! PLOG /3.16E+01 2.060E+33 -6.380E+00 3.952E+04 / ! PLOG /1.00E+02 1.300E+32 -5.920E+00 4.066E+04 / ! DUPLICATE ! C2H3OO=CHOCHO+H 1.580E+19 -2.820E+00 2.7620E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.190E+28 -6.010E+00 2.8740E+04 / ! PLOG /1.000E-01 1.400E+25 -4.800E+00 2.8940E+04 / ! PLOG /3.160E-01 2.910E+20 -3.290E+00 2.7550E+04 / ! PLOG /1.000E+00 1.580E+19 -2.820E+00 2.7620E+04 / ! PLOG /3.160E+00 1.930E+22 -3.540E+00 2.9980E+04 / ! PLOG /1.000E+01 7.510E+29 -5.750E+00 3.4490E+04 / ! PLOG /3.160E+01 7.140E+61 -1.616E+01 4.3280E+04 / ! PLOG /1.000E+02 1.140E+19 -2.560E+00 2.9670E+04 / ! DUPLICATE ! C2H3OO=CH2CO+OH 1.510E+19 -3.610E+00 4.306E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.00E-02 1.150E+47 -1.228E+01 7.533E+04 / ! PLOG /1.00E-01 8.430E+09 -2.060E+00 3.372E+04 / ! PLOG /3.16E-01 6.060E+04 1.700E-01 3.422E+04 / ! PLOG /1.00E+00 1.510E+19 -3.610E+00 4.306E+04 / ! PLOG /3.16E+00 2.130E+33 -7.390E+00 5.161E+04 / ! PLOG /1.00E+01 4.440E+36 -7.990E+00 5.468E+04 / ! PLOG /3.16E+01 1.190E+37 -7.800E+00 5.646E+04 / ! PLOG /1.00E+02 9.080E+35 -7.210E+00 5.755E+04 / ! DUPLICATE ! C2H3OO=CH2CO+OH 3.180E+027 -7.760E+00 3.723E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-002 2.310E+002 -7.300E-01 2.571E+04 / ! PLOG /1.000E-001 1.830E-023 7.840E+00 2.019E+04 / ! PLOG /3.160E-001 3.820E+063 -2.044E+01 4.342E+04 / ! PLOG /1.000E+000 3.180E+027 -7.760E+00 3.723E+04 / ! PLOG /3.160E+000 2.320E-005 3.470E+00 3.156E+04 / ! PLOG /1.000E+001 1.060E-001 2.640E+00 3.416E+04 / ! PLOG /3.160E+001 5.620E+002 1.700E+00 3.645E+04 / ! PLOG /1.000E+002 1.110E+007 5.200E-01 3.867E+04 / ! DUPLICATE ! C2H3OO=CH2O+HCO 8.640E+033 -6.8800E+00 3.437E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 1.660E+174 -5.5520E+01 6.032E+04 / ! PLOG /1.000E-01 9.030E+066 -1.7250E+01 4.812E+04 / ! PLOG /3.160E-01 1.820E+043 -9.8700E+00 3.796E+04 / ! PLOG /1.000E+00 8.640E+033 -6.8800E+00 3.437E+04 / ! PLOG /3.160E+00 7.290E+171 -4.3530E+01 1.919E+05 / ! PLOG /1.000E+01 1.030E+032 -6.0600E+00 3.550E+04 / ! PLOG /3.160E+01 1.850E+034 -6.5700E+00 3.851E+04 / ! PLOG /1.000E+02 5.700E+029 -5.1900E+00 3.680E+04 / ! DUPLICATE ! C2H3OO=CH2O+HCO 1.060E+130 -3.9380E+01 5.470E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 2.270E+035 -7.9700E+00 3.128E+04 / ! PLOG /1.000E-01 2.080E+026 -4.9600E+00 2.878E+04 / ! PLOG /3.160E-01 1.450E+020 -3.0800E+00 2.663E+04 / ! PLOG /1.000E+00 1.060E+130 -3.9380E+01 5.470E+04 / ! PLOG /3.160E+00 2.350E+034 -6.8700E+00 3.570E+04 / ! PLOG /1.000E+01 2.180E+175 -5.3780E+01 6.850E+04 / ! PLOG /3.160E+01 1.070E+185 -5.4220E+01 8.899E+04 / ! PLOG /1.000E+02 4.680E+002 1.8100E+00 1.810E+04 / ! DUPLICATE ! C2H3OO=>CH2O+H+CO 2.020E+034 -6.8800E+00 3.437E+004 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 3.880E+174 -5.5520E+01 6.032E+004 / ! PLOG /1.000E-01 2.110E+067 -1.7250E+01 4.812E+004 / ! PLOG /3.160E-01 4.260E+043 -9.8700E+00 3.796E+004 / ! PLOG /1.000E+00 2.020E+034 -6.8800E+00 3.437E+004 / ! PLOG /3.160E+00 1.700E+172 -4.3530E+01 1.919E+005 / ! PLOG /1.000E+01 2.400E+032 -6.0600E+00 3.550E+004 / ! PLOG /3.160E+01 4.320E+034 -6.5700E+00 3.851E+004 / ! PLOG /1.000E+02 1.330E+030 -5.1900E+00 3.680E+004 / ! DUPLICATE ! C2H3OO=>CH2O+H+CO 2.460E+130 -3.9380E+01 5.470E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 5.290E+035 -7.9700E+00 3.128E+04 / ! PLOG /1.000E-01 4.850E+026 -4.9600E+00 2.878E+04 / ! PLOG /3.160E-01 3.370E+020 -3.0800E+00 2.663E+04 / ! PLOG /1.000E+00 2.460E+130 -3.9380E+01 5.470E+04 / ! PLOG /3.160E+00 5.490E+034 -6.8700E+00 3.570E+04 / ! PLOG /1.000E+01 5.090E+175 -5.3780E+01 6.850E+04 / ! PLOG /3.160E+01 2.490E+185 -5.4220E+01 8.899E+04 / ! PLOG /1.000E+02 1.090E+003 1.8100E+00 1.810E+04 / ! DUPLICATE ! C2H3OO=CO+CH3O 3.830E+33 -7.200E+00 3.510E+04 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 5.200E+33 -7.920E+00 3.132E+04 / ! PLOG /1.000E-01 1.260E+98 -2.709E+01 6.406E+04 / ! PLOG /3.160E-01 1.800E+33 -7.270E+00 3.376E+04 / ! PLOG /1.000E+00 3.830E+33 -7.200E+00 3.510E+04 / ! PLOG /3.160E+00 1.280E+79 -1.961E+01 7.487E+04 / ! PLOG /1.000E+01 4.070E+32 -6.620E+00 3.721E+04 / ! PLOG /3.160E+01 6.860E+44 -1.004E+01 4.703E+04 / ! PLOG /1.000E+02 1.000E-10 0.000E+00 0.000E+00 / ! DUPLICATE ! C2H3OO=CO+CH3O 1.190E-39 13.61 -1.317E+03 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG /1.000E-02 2.310E+129 -41.86 4.585E+04 / ! PLOG /1.000E-01 2.420E+28 -5.990 3.054E+04 / ! PLOG /3.160E-01 8.690E-50 16.63 -3.900E+03 / ! PLOG /1.000E+00 1.190E-39 13.61 -1.317E+03 / ! PLOG /3.160E+00 8.800E+86 -23.08 6.101E+04 / ! PLOG /1.000E+01 1.270E+03 1.440 1.866E+04 / ! PLOG /3.160E+01 1.970E+17 -2.230 2.859E+04 / ! PLOG /1.000E+02 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 1.900E+11 0.192 48.0 ! PLOG /0.0013 1.900E+11 0.192 48.0/ ! PLOG /0.013 1.900E+11 0.192 48.0/ ! PLOG /1.0 1.900E+11 0.192 48.0/ ! PLOG /10. 0.550E+12 0.067 523.0/ ! PLOG /100. 2.500E+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 /1.00 2.000E+17 -1.863 1166.0/ ! PLOG /10.0 4.450E+15 -1.971 1438.0/ ! PLOG /100. 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 ! J.Mendes, C-W Zhou, and H.J.Curran, JPCA, 2014, 118, 12089-12104. CHOCHO(+M)=CH2O+CO (+M) 4.270E+12 0.00 50600.0 ! Togbe 2011 cited Marinov95 LOW / 8.91E+16 0.0 49200.0 / ! Togbe 2011 cited Marinov95 CHOCHO(+M)=CO+CO+H2(+M) 1.072E+14 0.00 55100.0 ! Togbe 2011 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 cited Marinov94 CHOCHO+O=CHOCO+OH 7.240E+12 0.00 1970.0 ! Togbe 2011 cited Marinov94 CHOCHO+H=CH2O+HCO 1.000E+12 0.00 0.0 ! Togbe 2011 cited Marinov94 CHOCHO+HO2=CHOCO+H2O2 1.700E+12 0.00 10700.0 ! Togbe 2011 cited Marinov94 CHOCHO+CH3=CHOCO+CH4 1.740E+12 0.00 8440.0 ! Togbe 2011 cited Marinov94 CHOCHO+O2=HCO+CO+HO2 6.300E+13 0.00 30000.0 ! Togbe 2011 cited Marinov94 CHOCO=HCO+CO 2.000E+07 0.00 0.0 ! Togbe 2011 cited Marinov94 CHOCO+O2=CO+CO+HO2 6.300E+13 0.00 30000.0 ! Togbe 2011 cited Marinov94 CHOCHO+O=HCO+CO+OH 7.240E+12 0.00 1970.0 ! Togbe 2011 cited Marinov95 CHOCHO+HO2=HCO+CO+H2O2 1.700E+12 0.00 10700.0 ! Togbe 2011 cited Marinov95 CHOCHO+CH3=HCO+CO+CH4 1.740E+12 0.00 8440.0 ! Togbe 2011 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 ! BAU92 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(+M)=CH3CHO(+M) 9.600E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998 !LOW/3.850E+44 -8.57 5.500E+03/ ! !TROE/1.0 2.900E+03 2.900E+03 5.132E+03/ ! !H2/2.0/H2O/6.0/CH4/2.0/CO/1.5/CO2/2.0/C2H6/3.0/C2H2/3.0/C2H4/3.0/N2/0.8/AR/0.7/ ! CH3CO+H=CH3+HCO 8.000E+13 0.00 0.000E+00 ! Hai Wang and Laskin 1998s 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 ! Burke 2015 cited 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 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 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 ! Kopp 2014 cited Senosiain 2006 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 ! Kopp 2014 cited Senosiain 2006 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 2013 calculated RRKM 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 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+H=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! Marinov 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+O=CH2O+HCO 1.000E+14 0.00 0.000E+00 ! Marinov 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+OH=CH2CO+H2O 1.200E+13 0.00 0.000E+00 ! Marinov 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+OH=CH2OH+HCO 3.010E+13 0.00 0.000E+00 ! Leplat 2011 CH2CHO+HO2=CH2O+HCO+OH 7.000E+12 0.00 0.000E+00 ! Marinov 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+HO2=CH3CHO+O2 3.000E+12 0.00 0.000E+00 ! Marinov 1999 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+O2=CH2CO+HO2 2.510E+05 2.33 2.380E+04 ! Burke 2015 cited 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 ! Burke 2015 cited 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 also used by Li 2004/saxena 2007/Leplat 2011 CH2CHO+CH2-3=C2H4+HCO 5.000E+13 0.00 0.000E+00 ! JAM est CH2CHO+CH=C2H3+HCO 1.000E+14 0.00 0.000E+00 ! JAM est !---------------------------------------------------------------------------- !-------------------------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 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 ! Aramco 2.0 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 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 C2H4+CH3O=C2H3+CH3OH 1.200E+11 0.00 6.750E+03 ! 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 2.300E-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 ! Aramco 2.0 cited Sivaramakrishnan 2010 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 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 CH3CHO+CH3=CH4+CH3CO 1.600E+12 0.00 8.000E+03 ! Leplat 2011 cited Yasunaga 2008 CH3CHO+CH3=CH4+CH2CHO 6.000E+12 0.00 1.100E+04 ! Leplat 2011 cited Yasunaga 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 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 ! Aramco cited Sivaramakrishnan 2010 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 also used by Marinov 1999/Leplat 2011 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 CH3CHO+CH3O=CH3CO+CH3OH 1.370E+12 0.00 3.000E+03 ! Won 2000 !------------------------------------------------------------------------------ !------------------CH2CHOH REACTIONS (vinyl alcohol)/Ethenol------------------- !------------------------------------------------------------------------------ CH2CHOH+H=CH2CHO+H2 2.000E+13 0.00 0.000E+00 ! Vourliotakis 2015 CH2CHOH+O=CH2CHO+OH 1.000E+13 0.00 0.000E+00 ! Vourliotakis 2015 CH2CHOH+OH=CH2CHO+H2O 1.000E+13 0.00 0.000E+00 ! Vourliotakis 2015 CH2CHOH+HO2=CH2CHO+H2O2 5.000E+12 0.00 0.000E+00 ! Vourliotakis 2015 CH2CHOH+CH3=CH2CHO+CH4 5.000E+12 0.00 0.000E+00 ! Vourliotakis 2015 CH2CHOH+H=CH3CHO+H 2.000E+13 0.00 4.000E+03 ! Miller CH2CHOH+OH=CH3+CO2+H2 1.400E+12 0.00 -1.040E+03 ! Tran 2013 CH2CHOH+O2=CH2CHO+HO2 5.310E+11 0.21 3.983E+04 ! Aramco 2.0 CH2CHOH+CH3O2=CH2CHO+CH3O2H 3.400E+03 2.50 8.922E+03 ! Aramco 2.0 CH2CHOH+HO2=CH3CHO+HO2 1.490E+05 1.67 6.810E+03 ! Aramco 2.0 CH2CHOH=CH3CHO 4.420E+42 -9.09 6.7069E+04 ! Aramco 2.0 PLOG /1.0E-01 7.420E+46 -1.056E+01 6.7420E+04 / ! PLOG /1.0E+00 4.420E+42 -9.090E+00 6.7069E+04 / ! PLOG /1.0E+02 2.900E+27 -4.350E+00 6.1612E+04 / ! CH2CHOH+H=C2H2OH+H2 2.470E+07 2.03 1.520E+04 ! Aramco 2.0 cited RAO, J. PHYS. CHEM. A 2011, 115, 1602-1608 !------------------------------------------------------------------------------- !---------------------------C2H5 REACTIONS-------------------------------------- !------------------------------------------------------------------------------- C2H4+H(+M)=C2H5(+M) 1.367E+09 1.463 1.355E+03 ! MILLER KLIPPENSTEIN PCCP 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 ! Sivaramakrishnan & Klippenstein, Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 1.300E+19 -1.960 273.0/ ! PLOG/ 0.010 1.200E+19 -1.9533 239.0/ ! PLOG/ 0.100 4.100E+19 -2.1007 625.0/ ! PLOG/ 1.000 7.900E+22 -2.9892 3863.0/ ! PLOG/ 10.00 2.800E+24 -3.3287 7749.0/ ! PLOG/ 100.0 4.700E+18 -1.5805 7999.0/ ! C2H5+OH=CH3+CH2OH 6.500E+21 -2.3515 6.023E+03 ! Sivaramakrishnan & Klippenstein, Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 9.200E+17 -1.2994 2505.0/ ! PLOG/ 0.010 1.100E+18 -1.3206 2569.0/ ! PLOG/ 0.100 5.700E+18 -1.5182 3185.0/ ! PLOG/ 1.000 6.500E+21 -2.3515 6023.0/ ! PLOG/ 10.00 1.900E+25 -3.2495 10576.0/ ! PLOG/ 100.0 6.500E+22 -2.4427 12647.0/ ! C2H5+O=CH3CHO+H 5.300E+13 0.00 0.000E+00 ! Baulch 2005 A/5.300E+13 error(+/-0.1) C2H5+O=CH2O+CH3 3.974E+13 0.00 0.000E+00 ! Baulch 2005 A/3.974E+13 error(+/-0.1) C2H5+O=C2H4+OH 2.649E+13 0.00 0.000E+00 ! Baulch 2005 A/2.649E+13 error(+/-0.1) C2H5+HO2=C2H5O+OH 5.000E+13 0.00 0.000E+00 ! Tsang 1986 also used by Ludwig, JPCA 110:3330-3337 2006 CH3+CH3=C2H5+H 3.000E+13 0.00 1.606E+04 ! Baulch 2005 A/5.421E+13 error(+/-0.3) C2H5+CH3=CH4+C2H4 7.500E+11 0.00 0.000E+00 ! Baulch 2005 A/9.033E+11 error(+/-0.4-0.7) C2H5+C2H5=C2H4+C2H6 1.400E+12 0.00 0.000E+00 ! Baulch 2005 A/1.400E+12 error(+/-0.3) C2H5+O2=CH3CHO+OH 6.8030E-02 3.57 2.643E+03 ! John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 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 ! Wang 2017 cited Miller & Klippenstein, IJCK 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 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 ! Hashemi 2017 cited Dames,IJCK 46 (2014) 176–188 LOW /4.700E+25 -3.0 1.653E+04/ ! M=N2 TROE /0.426 0.3 2278.0 100000.0/ ! 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 C2H5O+H=CH3CHO+H2 7.470E+09 1.10 6.740E+02 ! Trian 2013 cited Xu 2011 C2H5O+H=CH3+CH2OH 3.000E+13 0.00 0.000E+00 ! Marinov 1999 C2H5O+H=C2H4+H2O 3.000E+13 0.00 0.000E+00 ! Marinov 1999 C2H5O+O=CH3CHO+OH 1.210E+14 0.00 0.000E+00 ! Trian 2013 cited Konnov 2005 C2H5O+CO=C2H5+CO2 4.680E+02 3.16 5.380E+03 ! Marinov 1999 !------------------------------------------------------------------------------- !------------------------------CH3CHOH REACTIONS-------------------------------- !------------------------------------------------------------------------------- CH3CHOH=CH3CHO+H 1.61E+56 -13.150 51886.0 ! Aramco 2.0 PLOG/ 0.0010 1.71E+53 -13.380 45049.0/ ! 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 ! Tran 2013 cited Xu 2009 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 CH3CHOH+H=C2H4+H2O 3.000E+13 0.00 0.000E+00 ! Marinov 1999 CH3CHOH+OH=CH3CHO+H2O 5.000E+12 0.00 0.000E+00 ! Marinov 1999 CH3CHOH+O=CH3CHO+OH 1.200E+14 0.00 0.000E+00 ! Marinov 1999 CH3CHOH+O2=CH3CHO+HO2 5.280E+17 -1.638 8.390E+00 ! Aramco 2.0 cited Da Silva J. phys. chem. A 2009, 113, 8923-8933 PLOG/ 0.0100 5.260E+17 -1.637 838.0/ ! PLOG/ 0.1000 5.260E+17 -1.637 838.0/ ! PLOG/ 1.0000 5.280E+17 -1.638 839.0/ ! PLOG/ 10.000 1.540E+18 -1.771 1120.0/ ! PLOG/ 100.00 3.780E+20 -2.429 3090.0/ ! CH3CHOH+HO2=CH3CHO+OH+OH 4.000E+13 0.00 0.000E+00 ! Marinov 1999 error (+/-0.5) CH3CHOH=CH2CHOH+H 3.790E+53 -12.51 5.256E+04 ! Aramco 2.0 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 ! Tran 2013 cited Xu 2011 CH3CHOH+O2=CH2CHOH+HO2 7.620E+02 2.446 -2.960E+02 ! Aramco 2.0 cited DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 PLOG/ 0.010 5.120E+02 2.496 -414.0/ ! PLOG/ 0.100 5.330E+02 2.490 -402.0/ ! PLOG/ 1.000 7.620E+02 2.446 -296.0/ ! PLOG/ 10.00 8.920E+03 2.146 470.0/ ! PLOG/ 100.0 4.380E+05 1.699 2330.0/ ! !------------------------------------------------------------------------------- !------------------------CH2CH2OH REACTIONS------------------------------------- !------------------------------------------------------------------------------- C2H4+OH=CH2CH2OH 5.12E+36 -7.752 6.946E+03 ! SJK, J PHYS CHEM 110 2006 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 ! Aramco 2.0 PLOG /1.00E-03 2.65E+36 -8.860E+00 5.101E+04 / ! 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 CH2CH2OH=CH2CHOH+H 3.310E+28 -5.26 1.488E+05 ! Lin 2009 PLOG/0.00132 2.670E+15 -1.92 1.22947E+05/ ! PLOG/1.0 3.310E+28 -5.26 1.48887E+05/ ! PLOG/100.0 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 CH2CH2OH+HO2=>CH2O+CH2O+H2O 1.000E+13 0.00 0.000E+00 ! Dias 2011 !------------------------------------------------------------------------------ ! 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 ! Burke 2015 : Carstensen and Dean Proc. Combust. Inst. 30 (2005) 995–1003 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(+M)=C2H4+HO2(+M) 7.140E+04 2.32 2.795E+04 ! Miller & Klippenstein; IJCK 33: 654–668, 2001 LOW/8.31E+21 -0.651 22890.0/ ! TROE/0.0 106.0 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=C2H4O1-2+OH 1.916E+43 -10.75 42400.0 ! Burke 2015 : Carstensen and Dean Proc. Combust. Inst. 30 (2005) 995–1003 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 : Carstensen and Dean Proc. Combust. Inst. 30 (2005) 995–1003 C2H5O2+HO2=O2+C2H5O2H 4.520E+11 0.00 -1.900E+03 ! 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=C2H5+C2H5O2H 1.700E+13 0.00 2.046E+04 ! 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 1.27E+17 -2.81 2.850E+04 ! Hashemi 2017 cited Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 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 ! Hashemi 2017 cited Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 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 ! Hashemi 2017 cited Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 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 ! Burke 2015 cited Carstensen and Dean, Proc. Combust. Inst 30 (2005) 995–1003 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 ! Hashemi 2017 cited Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 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 2.18 -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 cited Lifshitz et al. 198 C2H4O1-2=CH3CHO 7.407E+12 0.00 5.266E+04 ! Burke 2015 C2H4O1-2+OH=C2H3O1-2+H2O 1.780E+13 0.00 3.610E+03 ! REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (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 (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 (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 C2H4+C2H5O2=C2H5O+C2H4O1-2 2.820E+12 0.00 1.711E+04 ! Burke 2015 C2H3O1-2=CH3CO 8.500E+14 0.00 1.400E+04 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435 (1984) C2H3O1-2=CH2CHO 1.000E+14 0.00 1.400E+04 ! Baldwin et al., J. chem. soc. faraday trans. 1, 80, 435 (1984) !----------------------C2H5O2H REACTIONS--------------------------------------- C2H5O2H=C2H5O+OH 9.260E+52 -11.91 5.337E+04 ! Hashemi 2017; (300-1000 K) cited D. Chen et al., J. Phys. Chem. A 115 (2011) 602–611. PLOG/ 0.1 6.05E+58 -14.05 54131.0/ ! PLOG/ 1.0 9.26E+52 -11.91 53378.0/ ! PLOG/ 100 1.38E+33 -5.27 48696.0/ ! !------------------------------------------------------------------------------ !-------------------------C2H6 REACTIONS--------------------------------------- !------------------------------------------------------------------------------ C2H5+H(+M)=C2H6(+M) 5.210E+17 -0.99 1.580E+03 ! Aramco 2.0 cited WANG ET AL., JPC A 107:11414 (2003) 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 ! Aramco 2.0 C2H6+CH=C2H5+CH2-3 1.100E+14 0.00 -2.600E+02 ! Aramco 2.0 C2H6+CH2-1=C2H5+CH3 1.200E+14 0.00 0.000E+00 ! 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 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 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 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 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 ! Aramco 2.0 C2H5OH+OH=CH3CHOH+H2O 7.520E+04 2.49 -1.4741E+03 ! Aramco 2.0 C2H5OH+OH=C2H5O+H2O 5.810E-03 4.28 -3.5600E+03 ! Aramco 2.0 C2H5OH+H=CH2CH2OH+H2 1.900E+07 1.80 5.098E+03 ! Marinov 1999 C2H5OH+H=CH3CHOH+H2 2.600E+07 1.60 2.827E+03 ! Marinov 1999 C2H5OH+H=C2H5O+H2 1.500E+07 1.60 3.038E+03 ! Marinov 1999 C2H5OH+O=CH2CH2OH+OH 9.000E+02 3.23 4.658E+03 ! Wu 2007 A/9.690E+02 C2H5OH+O=CH3CHOH+OH 1.450E+05 2.41 8.760E+02 ! Wu 2007 A/1.450E+05 C2H5OH+O=C2H5O+OH 1.460E-03 4.73 1.727E+03 ! Wu 2007 A/1.460E-03 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 ! Aramco 2.0 cited Mittal 2013 C2H5OH+HO2=CH3CHOH+H2O2 2.450E-05 5.26 7.475E+03 ! Aramco 2.0 cited Mittal 2013 C2H5OH+HO2=C2H5O+H2O2 6.470E-07 5.30 1.053E+04 ! Aramco 2.0 cited Mittal 2013 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 C2H5OH+C2H5=CH3CHOH+C2H6 4.00E+13 0.00 1.000E+04 ! Konnov 2005 C2H5OH+C2H5=C2H5O+C2H6 2.30E+04 2.00 1.050E+04 ! Grana 2010 !----------------------------------------------------------------------------- !-----------------------DME REACTIONS----------------------------------------- !----------------------------------------------------------------------------- CH3OCH3-DME(+M)=CH3+CH3O(+M) 2.330E+19 -0.66 8.413E+04 ! Sivaramakrishnan, et al.. C&Flame, 158 (2011) 618-632 LOW /1.72E+59 -11.40 9.329E+04/ ! TROE/1.0 1.0E-30 880.0/ ! H2/3.0/H2O/9.0/CH4/3.0/CO/2.25/CO2/3.0/C2H6/4.5/AR/1.0/HE/1.0/N2/1.50/CH3OCH3-DME/5.0/ ! CH3OCH3-DME+OH=CH3OCH2+H2O 4.938E+07 1.73 3.500E+02 ! Baulch 2005 error(+/-0.1-0.3) 250-1200 K CH3OCH3-DME+H=CH3OCH2+H2 3.191E+07 1.90 3.697E+03 ! Baulch 2005 error(+/-0.3-0.5) 270-2000 K 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+O=CH3OCH2+OH 7.750E+08 1.36 2.250E+03 ! CURRAN 08 NIST FIT CH3OCH3-DME+HO2=CH3OCH2+H2O2 2.000E+13 0.00 1.650E+04 ! Zhao 2008 CH3OCH3-DME+O2=CH3OCH2+HO2 7.286E+05 2.50 4.421E+04 ! Baulch 2005, 500-2000K!error(+/-0.5-0.7) CH3OCH3-DME+CH3O=CH3OCH2+CH3OH 6.020E+11 0.00 4.074E+03 ! H.J. Curran, IJCK, 32 (2000) 713-740 CH3OCH3-DME+CH3O2=CH3OCH2+CH3O2H 1.268E-03 4.64 1.055E+04 ! H.J. Curran, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308 CH3OCH3-DME+CH3OCH2O2=CH3OCH2+CH3OCH2O2H 5.000E+12 0.00 1.769E+04 ! H.J. Curran, IJCK, 32 (2000) 713-740 CH3OCH3-DME+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 2014 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+CH2O=CH3OCH3-DME+HCO 5.490E+03 2.80 5.862E+03 ! Dagaut 1998 CH3OCH2+HO2=CH3OCH2O+OH 9.000E+12 0.00 0.000E+00 ! Zhao 2008 CH3OCH2O=CH3OCHO+H 3.300E+13 0.004 2.613E+04 ! Burke 2015 OCHO+M=CO2+H+M 2.443E+15 -0.50 2.650E+04 ! CH2O+OCHO=HOCHO+HCO 5.600E+12 0.00 1.360E+04 ! !-------------------CH3OCHO REACTIONS----------------------------------------- CH3OCHO(+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/ ! 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/ ! 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/ ! 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/ ! 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/ ! TROE /0.894 7.49E9 6.47E2 6.69E8/ ! !--------------------------------------------------------------------------- CH2OCHO+H<=>CH3OCHO 1.000E+14 0.00 0.000E+00 ! Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000 CH3OCO+H<=>CH3OCHO 1.000E+14 0.00 0.000E+00 ! Fisher, E.M. et al., Proc. Comb. Inst., Vol. 28, 2000 CH3OCHO+O2<=>CH3OCO+HO2 1.000E+13 0.00 4.970E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+13 0.00 5.200E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+OH<=>CH3OCO+H2O 1.580E+07 1.80 9.340E+02 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+09 0.97 1.586E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+03 2.60 1.391E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+04 2.55 1.649E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O<=>CH3OCO+OH 2.755E+05 2.45 2.830E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+O<=>CH2OCHO+OH 9.800E+05 2.43 4.750E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+H<=>CH3OCO+H2 6.500E+05 2.40 4.471E+03 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+H<=>CH2OCHO+H2 6.650E+05 2.54 6.756E+03 ! Tsang, W. J. Phys. Chem. Ref. Data 17, 887 (1988) CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-01 3.46 5.481E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-01 3.65 7.154E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+11 0.00 5.000E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+11 0.00 6.458E+03 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+03 2.60 1.391E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+04 2.55 1.649E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+06 1.90 1.701E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+05 2.50 1.843E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCO<=>CH2OCHO 1.629E+12 -0.18 4.067E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH3OCO<=>CH3+CO2 1.250E+16 -1.83 11340.77 ! 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 4.090E+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 !-- Low temperature sequence-------------------------------------------------- CH3OCH2+O2=CH3OCH2O2 1.13E+28 -5.24 4.088E+03 ! BURKE 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG /1.00E-03 1.12E+18 -3.37 -4.294E+03 / ! PLOG /1.00E-02 1.33E+21 -3.95 -2.615E+03 / ! PLOG /1.00E+00 1.13E+28 -5.24 4.088E+03 / ! PLOG /2.00E+00 3.91E+27 -5.00 4.512E+03 / ! PLOG /1.00E+01 2.75E+24 -3.87 4.290E+03 / ! PLOG /2.00E+01 2.97E+22 -3.23 3.781E+03 / ! PLOG /5.00E+01 5.19E+19 -2.35 2.908E+03 / ! PLOG /1.00E+02 5.43E+17 -1.73 2.210E+03 / ! ! ! CH3OCH2+O2=>CH2O+CH2O+OH 2.040E+31 -5.76 11594.0 ! 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 2.81E+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=O2+CH3OCH2O+CH3OCH2O 1.260E+11 0.00 -1.390E+03 ! Rosado-Reyes et al., J. Phys. Chem. A 109 (2005) 10940-10953 CH3OCH2O2H=CH3OCH2O+OH 2.106E+22 -2.12 4.383E+04 ! Zhao 2008 also used by Wang 2015 CH3OCH2O=CH3O+CH2O 9.722E+15 -1.10 2.064E+04 ! Zhao 2008 also used by Wang 2015 CH3OCH2O+O2=CH3OCHO+HO2 5.000E+10 0.00 5.000E+02 ! Zhao 2008 also used by Wang 2015 CH3OCH2O2=CH2OCH2O2H 2.520E+25 -4.76 2.269E+04 ! BURKE 2015 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG / 1.00E-03 1.94E+29 -6.99 2.244E+04/ ! PLOG / 1.00E-02 4.07E+27 -6.16 2.161E+04/ ! PLOG / 1.00E+00 2.52E+25 -4.76 2.269E+04/ ! PLOG / 2.00E+00 5.97E+24 -4.48 2.286E+04/ ! PLOG / 1.00E+01 4.44E+21 -3.38 2.238E+04/ ! PLOG / 2.00E+01 4.52E+19 -2.74 2.180E+04/ ! PLOG / 5.00E+01 5.72E+16 -1.82 2.082E+04/ ! PLOG / 1.00E+02 3.70E+14 -1.13 2.003E+04/ ! ! ! CH3OCH2O2=>CH2O+CH2O+OH 1.12E+40 -8.42 3.983E+04 ! BURKE 2014 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG /1.00E-03 2.06E+36 -8.32 3.341E+04 / ! PLOG /1.00E-02 2.07E+39 -8.86 3.584E+04 / ! PLOG /1.00E+00 1.12E+40 -8.42 3.983E+04 / ! PLOG /2.00E+00 9.72E+38 -8.04 3.992E+04 / ! PLOG /1.00E+01 6.28E+35 -6.97 3.990E+04 / ! PLOG /2.00E+01 1.60E+34 -6.46 3.985E+04 / ! PLOG /5.00E+01 8.32E+31 -5.75 3.971E+04 / ! PLOG /1.00E+02 1.22E+30 -5.20 3.954E+04 / ! CH3OCH2O2=>CH3OCHO+OH 1.150E+04 2.722 3.540E+04 ! Rodriguez 2015 ! CH2OCH2O2H=>CH2O+CH2O+OH 7.810E+22 -3.50 2.315E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 1.66E+23 -4.53 22243.0/ ! PLOG/ 1.00E-02 5.30E+25 -4.93 24158.0/ ! PLOG/ 1.00E+00 7.81E+22 -3.50 23156.0/ ! PLOG/ 2.00E+00 4.98E+22 -3.35 23062.0/ ! PLOG/ 1.00E+01 8.46E+22 -3.22 23559.0/ ! PLOG/ 2.00E+01 9.09E+22 -3.14 23899.0/ ! PLOG/ 5.00E+01 4.59E+22 -2.94 24262.0/ ! PLOG/ 1.00E+02 1.40E+22 -2.72 24407.0/ ! ! CH2OCH2O2H+O2=O2CH2OCH2O2H 1.060E+22 -3.30 3.389E+03 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.42E+12 -1.68 -4998./ ! PLOG/ 1.00E-02 8.16E+16 -2.50 -2753./ ! PLOG/ 1.00E+00 1.06E+22 -3.30 3389./ ! PLOG/ 2.00E+00 3.48E+20 -2.79 3131./ ! PLOG/ 1.00E+01 2.86E+16 -1.48 1873./ ! PLOG/ 2.00E+01 8.55E+14 -1.01 1312./ ! PLOG/ 5.00E+01 2.68E+13 -0.54 727./ ! PLOG/ 1.00E+02 4.87E+12 -0.32 428./ ! ! CH2OCH2O2H+O2=HO2CH2OCHO+OH 4.450E+29 -5.29 1.279E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 5.900E+20 -2.88 3.234E+03/ ! PLOG/ 1.00E-02 2.060E+23 -3.59 5.116E+03/ ! PLOG/ 1.00E+00 4.450E+29 -5.29 1.279E+04/ ! PLOG/ 2.00E+00 2.440E+28 -4.92 1.289E+04/ ! PLOG/ 1.00E+01 9.420E+23 -3.68 1.204E+04/ ! PLOG/ 2.00E+01 1.040E+22 -3.16 1.150E+04/ ! PLOG/ 5.00E+01 6.950E+19 -2.60 1.086E+04/ ! PLOG/ 1.00E+02 3.960E+18 -2.31 1.050E+04/ ! CH2OCH2O2H=CH3OCHO+OH 3.550E-05 5.40 2.988E+04 ! Rodriguez 2015 ! ! Isomerization II O2CH2OCH2O2H=HO2CH2OCHO+OH 5.070E+16 -1.81 2.117E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.050E+23 -4.88 18805.0/ ! PLOG/ 1.00E-02 6.840E+26 -5.32 22533.0/ ! PLOG/ 1.00E+00 5.070E+16 -1.81 21175.0/ ! PLOG/ 2.00E+00 2.660E+14 -1.11 20310.0/ ! PLOG/ 1.00E+01 1.690E+10 0.18 18604.0/ ! PLOG/ 2.00E+01 1.110E+09 0.54 18100.0/ ! PLOG/ 5.00E+01 1.070E+08 0.84 17661.0/ ! PLOG/ 1.00E+02 3.860E+07 0.98 17467.0/ ! HO2CH2OCHO=OCH2OCHO+OH 3.000E+16 0.00 4.000E+04 ! ! OCH2OCHO=CH2O+OCHO 1.000E+11 0.00 1.400E+04 ! Zhao 2008 OCH2OCHO=>HOCH2OCO 4.190E+52 -15.11 2.160E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1.0 4.19E+52 -15.11 21607 / ! PLOG /10.0 4.82E+56 -15.73 24786 / ! PLOG /1.0E6 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 /1.0 5.17E+20 -3.78 1.139E+04/ ! PLOG /10.0 3.18E+25 -4.88 1.450E+04/ ! PLOG /1.0E6 1.10E+10 0.72 1.320E+04/ ! OCH2OCHO=>CH2OH+CO2 2.220E+19 -5.01 1.405E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1.0 2.22E+19 -5.01 1.405E+04/ ! PLOG /10.0 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--------------------------------------------- !----------- 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 CH+O2=OH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011 HCO+O=OH*+CO 2.890E+11 0.00 4.609E+02 ! T.Kathrotia 2011 OH*=OH 1.450E+06 0.00 0.000E+00 ! T.Kathrotia 2011 OH*+O2=OH+O2 2.100E+12 0.50 -4.824E+02 ! T.Kathrotia 2011 OH*+H2=OH+H2 2.950E+12 0.50 -4.543E+02 ! T.Kathrotia 2011 OH*+N2=OH+N2 1.080E+11 0.50 -1.243E+02 ! T.Kathrotia 2011 OH*+Ar=OH+Ar 1.690E+12 0.00 4.137E+03 ! T.Kathrotia 2011 OH*+H2O=OH+H2O 5.930E+12 0.50 -8.608E+02 ! T.Kathrotia 2011 OH*+CO2=OH+CO2 2.750E+12 0.50 -9.680E+02 ! T.Kathrotia 2011 OH*+CO=OH+CO 3.230E+12 0.50 -7.881E+02 ! T.Kathrotia 2011 OH*+OH=OH+OH 6.010E+12 0.50 -7.652E+02 ! T.Kathrotia 2011 OH*+H=OH+H 1.310E+12 0.50 -1.674E+02 ! T.Kathrotia 2011 OH*+CH4=OH+CH4 3.360E+12 0.50 -6.360E+02 ! T.Kathrotia 2011 !------------Chemiluminescence CH* MECHANISM ----------------------------------- C2H+O2=CH*+CO2 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011 C2H+O=CH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011 C2+OH=CH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011 CH*=CH 1.860E+11 0.00 0.000E+00 ! T.Kathrotia 2011 CH*+O2=CH+O2 2.486E+06 2.14 -1.719E+03 ! T.Kathrotia 2011 CH*+CO2=CH+CO2 2.400E-01 4.30 -1.695E+03 ! T.Kathrotia 2011 CH*+CO=CH+CO 2.440E+12 0.50 0.000E+00 ! T.Kathrotia 2011 CH*+CH4=CH+CH4 1.730E+13 0.00 1.671E+02 ! T.Kathrotia 2011 CH*+H2O=CH+H2O 5.300E+13 0.00 0.000E+00 ! T.Kathrotia 2011 CH*+H=CH+H 2.010E+14 0.00 1.361E+03 ! T.Kathrotia 2011 CH*+OH=CH+OH 7.130E+13 0.00 1.361E+03 ! T.Kathrotia 2011 CH*+H2=CH+H2 1.470E+14 0.00 1.361E+03 ! T.Kathrotia 2011 CH*+N2=CH+N2 3.030E+02 3.4 -3.821E+02 ! T.Kathrotia 2011 CH*+AR=CH+AR 3.130E+11 0.00 0.000E+00 ! T.Kathrotia 2011 !------------------------------------------------------------------------------- !******************************************************************************* !--------------------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+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=N2+H 1.000E+09 0.00 0.000E+00 ![11]/Klippenstein 2011(A/1.000E+09) 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+NH2=NH3+NO 2.310E+04 2.47 -2.880E+03 ! Coppens 2007 Konnov 2009 !DUPLICATE ! !HNO+NH2=NH3+NO 1.550E+02 3.15 -3.640E+03 ! !DUPLICATE ! 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---------------------------------------! HONO2 = HNO3 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 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 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 CH2O+NO2=HNO2+HCO 1.070E-01 4.22 1.985E+04 ! RASMUSSEN 2008 CH2CHO+NO2=CH2O+HCO+NO 8.900E+12 0.00 -1.590E+02 ![1,59] / Daguat 2001 !--------------------------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 1.200E+13 0.00 3.000E+04 ! Alzueta 1999 cited Glarborg 1999; Int J Chem Kinet 31: 591 – 602, 1999 !CH4+NO2=CH3+HONO 1.200E+13 0.00 3.000E+03 ! Dayma 2007 !------------------------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 1994 (ber. buNSeNgeS. pHyS. CHem. 98/749-753) CH3+NO=H2CN+OH 1.000E+12 0.00 2.166E+04 ! Mathieu 2016 CH3+NO2=CH3O+NO 4.000E+13 -0.20 0.000E+00 ! Alzueta 1999 also used by RASMUSSEN 2008/Tian 2009/Mathieu 2016 : GLA/BEN99 CH3+HNO=CH4+NO 2.300E+14 0.00 8.400E+03 ! Mendiara 2009/RAS,GLA 2008 !------------------------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; !------------------------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+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 -6.10 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 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 NCO+NO=N2+CO2 1.500E+21 -2.70 1.824E+03 ! Lamoureux 2016 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 1.790E+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 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 C2H3+NO2=CH2CHO+NO 7.700E+14 -0.60 0.000E+00 ! Mendiara 2009 C3H3+N=HCN+C2H2 1.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2OH+NO=CH2O+HNO 1.300E+12 0.00 0.000E+00 ! Mendiara 2009 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 9.000E+12 0.00 1.760E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2+NO2=CH3OCH2O+NO 3.000E+13 0.00 0.000E+00 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO2=CH3OCHO+HONO 6.020E+12 0.00 1.285E+03 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO=CH3OCHO+HNO 2.600E+14 -0.70 0.000E+00 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O2+NO=CH3OCH2O+NO2 3.500E+12 0.00 -1.192E+03 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 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 END