!This mechanism is supplementary material to the work of !Authors:Krishna Prasad Shrestha, Charles Lhuiller, Amanda Alves, Pierre Brequigny, Francesco Contino, Christine Mounaïm-Rousselle, Lars Seidel, Fabian Mauss !Title: An experimental and modeling study of ammonia with enriched oxygen content and ammonia/hydrogen laminar flame speed at elevated pressure and temperature !Proc. Combust. Inst. 38, 2021 ! Corresponding Authors: Lars seidel, e-mail: lars.seidel@logesoft.com ! Krishna Prasad Shrestha, e-mail: shrestha@b-tu.de, ORCID: 0000-0001-5672-7354 !------------------------------------------------------------------------------------ !This mechanism is based on our previous work !Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides !Energy & Fuels 2018, 32, 10,10202-10217 / https://doi.org/10.1021/acs.energyfuels.8b01056 !Improvement has been made in this mechanism mainly targeting NH3 and NH3/H2 !Some formating issues has also be fixed !------------------------------------------------------------------------------------ !This mechanism is also 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 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 NO3 HONO2 ! HNO3 CN HCN HCNO NCN HNC HNCN H2CN C2N2 HOCN HNCO NCO HON HCNH END REACTIONS !--------------------------H2-O2 MECHANISM------------------------------------- !R1 O2+H=OH+O 1.800E+14 -0.097 1.503E+04 ! Baulch 2005 A/2.065E+14 error (+/-0.1-0.2) 800-3500 K !R2 ! O+H2=H+OH 3.000E+12 0.00 7.963E+03 ! Baulch 2005 A/3.817E+12 error (+/-0.2) DUPLICATE ! O+H2=H+OH 8.000E+14 0.00 1.918E+04 ! Baulch 2005 A/8.792E+14 error (+/-0.2) DUPLICATE ! !R3 ! OH+H2=H+H2O 2.167E+08 1.52 3.460E+03 ! Baulch 2005 A/2.167E+08 error (+/-0.1-0.3) 250-2500 K !R4 ! OH+OH=H2O+O 4.000E+04 2.42 -1.928E+03 ! Baulch 2005 A/3.3480E+4 error (+/-0.15) 250-2400 K !R5 ! H+H+M=H2+M 2.300E+18 -1.00 0.000E+00 ! Baulch 2005 M=N2 A/2.300E+18 error (+/-0.5) 200-2500K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R6 ! O+O+M=O2+M 2.900E+17 -1.00 0.000E+00 ! N. Peters 1992 M=N2 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R7! This reaction is not included in Baulch et al. 2005 work. ! O+H+M=OH+M 9.436E+18 -1.00 0.000E+00 ! Li 2015 M=N2 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R8 ! H+OH+M=H2O+M 4.000E+22 -2.00 0.000E+00 ! Baulch 2005 M=N2 A/2.212E+22 error (+/-0.5) 300-3000 K H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R9 ! H+O2(+M)=HO2(+M) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW / 3.500E+19 -1.300 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H2/2.5/ H2O/0.00/ H2O2/12.0/ AR/0.00/ O2/0.00/ ! H+O2(+AR)=HO2(+AR) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW / 6.810E+18 -1.200 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H+O2(+O2)=HO2(+O2) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW /5.690E+18 -1.100 0.000E+00/ ! TROE /0.70 1.0E-30 1.0E+30 1.0E+30/ ! H+O2(+H2O)=HO2(+H2O) 5.590E+13 0.20 0.000E+00 ! Hong 2010 LOW /3.700E+19 -1.000 0.000E+00/ ! TROE /0.80 1.0E-30 1.0E+30 1.0E+30/ ! !R10 ! H+HO2=H2+O2 4.660E+06 2.087 -1.450E+03 ! Hong 2010, J.V. Michael et al. 2000 !R11 ! H+HO2=OH+OH 7.080E+13 0.00 3.000E+02 ! Burke 2012 cited Mueller et. al.Inc. IJCK 31: 113-125, 1999 !R12 ! O+HO2=OH+O2 1.630E+13 0.00 -4.452E+02 ! Baulch 2005 error (+/-0.1;220K -+/-0.5; 1000K) !R12b ! O+OH+M=HO2+M 1.600E+16 0.00 0.000E+00 ! Sandiego 2014 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard !R12c ! H2+O2=OH+OH 1.700E+13 0.00 4.778E+04 ! Dayma 2006 cited Miller, J.A. and Kee, R.J. (1977) !R13 ! HO2+OH=H2O+O2 7.000E+12 0.00 -1.093E+03 ! Hong 2013 DUPLICATE ! HO2+OH=H2O+O2 4.500E+14 0.00 1.093E+04 ! Hong 2013 DUPLICATE ! !R14 ! HO2+HO2=H2O2+O2 4.220E+14 0.00 1.198E+04 ! Baulch 2005 cited Hippler 1990 error (+/-0.15; 550-800 K)-error (+/-0.4; 1250 K) 550-1250 K DUPLICATE ! HO2+HO2=H2O2+O2 1.320E+11 0.00 -1.630E+03 ! Hong 2011 DUPLICATE ! !R15 ! H2O2(+M)=OH+OH(+M) 2.000E+12 0.90 4.877E+04 ! Troe, Combustion and Flame 158 (2011) 594-601. LOW /3.660E+24 -2.3 4.877E+04 / ! TROE /0.43 1E-30 1E+30/ ! H2O/5.1/H2O2/5.2/H2/2.5/O2/0.79/N2/1.0/AR/0.68/HE/0.44/CO2/1.06/CO/0.53/ ! !R16 ! H2O2+H=H2O+OH 1.023E+13 0.00 3.586E+03 ! Baulch 2005 A/1.020E+13 error(+/-0.3) 300-1000 K !R17 ! H2O2+H=HO2+H2 1.210E+07 2.00 5.200E+03 ! Hong 2010 !R18 ! H2O2+O=OH+HO2 9.630E+06 2.00 3.993E+03 ! SanDiego 2014 cited TSA86 error(factor 3) 300-2500 K !R19 ! H2O2+OH=H2O+HO2 1.740E+12 0.00 3.180E+02 ! Hong 2010; J.Phys.Chem. A 114(2010)5718-5727. (280CO2+H+OH 3.00E+13 0.00 0.000E+00 ! Vagra 2016 cited TSA86 !R32 ! HCO+HCO=>H2+CO+CO 3.00E+12 0.00 0.000E+00 ! Baulch 2005 also used by Konnov 2008/Sun 2007/Vagra 2016 !R33 ! HCO+HCO=CH2O+CO 2.70E+13 0.00 0.000E+00 ! NIST (Squib: 2002FRI/HER5778-5788) !R36 ! HCO+HO2=H2O2+CO 3.00E+12 0.00 0.000E+00 ! Konnov 2008 cited TSA86 !------------------------------------------------------------------------------ !--------------------------C REACTIONS----------------------------------------- !------------------------------------------------------------------------------ CH+H=C+H2 8.000E+13 0.00 0.000E+00 ! Baulch 2005 A/1.204E+14 error (+/-0.6) 1500-2500K C+O2=O+CO 8.786E+13 0.0 6.360E+02 ! Baulch 2005 A/6.624E+13 error (+/-0.15-0.5 ) C+OH=CO+H 5.000E+13 0.00 0.000E+00 ! Aramco 2.0 !------------------------------------------------------------------------------ !----------------------CH REACTIONS-------------------------------------------- !------------------------------------------------------------------------------ CH+O=H+CO 2.000E+13 0.00 0.000E+00 ! Baulch 2005 A/3.974E+13 error(+/-0.5) CH+CO2=HCO+CO 3.191E+07 1.51 -7.150E+02 ! Baulch 2005 A/6.383E+07(50%) error(+/-0.15-0.3) 296-3500K CH+CO2=CO+CO+H 3.191E+07 1.51 -7.150E+02 ! Baulch 2005 A/6.383E+07(50%) error(+/-0.15-0.3) 296-3500K CH+H2O=OH+CH2-3 2.285E+16 -1.42 0.000E+00 ! Baulch 2005 A/4.570E+16(50%) error(+/-0.5-1.0) 290-1000K CH+H2O=H+CH2O 2.285E+16 -1.42 0.000E+00 ! Baulch 2005 A/4.570E+16(50%) error(+/-0.5-1.0) 290-1000K CH+O2=O+HCO 1.000E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(20%) error(+/-0.3-0.5) 290-800K CH+O2=CO+OH 1.000E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(20%) error(+/-0.3-0.5) 290-800K CH+O2=CO2+H 1.500E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(30%) error(+/-0.3-0.5) 290-800K CH+O2=CO+H+O 1.500E+13 0.00 0.000E+00 ! Baulch 2005 A/2.408E+13(30%) error(+/-0.3-0.5) 290-800K CH+OH=H+HCO 3.000E+13 0.00 0.000E+00 ! MIL89 !------------------------------------------------------------------------------ !-------------------------CH2-3 REACTIONS-------------------------------------- !------------------------------------------------------------------------------ CH2-3+H=CH+H2 3.000E+13 0.00 0.000E+00 ! Baulch 2005 ! A/1.204E+14 ! T:298-3000 K!error(+/-0.3-1.0) ! important in CH4 flame speed CH2-3+O2=>CO+OH+H 1.200E+11 0.00 0.000E+00 ! 1.200E+11/Baulch 2005 !scaling the branching ratio /1.806E+11 CH2-3+O2=CO2+H2 4.500E+11 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=CO+H2O 1.800E+12 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=CH2O+O 1.000E+11 0.00 0.000E+00 ! Baulch 2005 CH2-3+O2=>CO2+H+H 2.000E+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/ ! PLOG/ 1.00E-01 8.7E18 -1.970 2684/ ! PLOG/ 1.00E+00 1.8E20 -2.300 4781/ ! PLOG/ 1.00E+01 1.1E21 -2.450 7417/ ! CH3+HCO=CH2CO+H2 4.900E+08 0.75 8.420E+02! Hashemi 2017 cited Sivaramakrishnan et al., J Phys Chem A 2015, 119, 7724-7733 PLOG/ 5.00E-02 6.1E06 1.240 -1733/ ! PLOG/ 1.00E-01 1.1E07 1.180 -1303/ ! PLOG/ 1.00E+00 4.9E08 0.750 842/ ! PLOG/ 1.00E+01 1.6E11 0.109 4387/ ! CH3+CH3(+M)=C2H6(+M) 3.613E+13 0.00 0.000E+00 ! Baulch 2005 A/3.613E+13 error(+/-0.3) LOW/3.00E+41 -7.0 2.762E+03/ ! A(Ar)1.269E+41 error(+/-0.3) TROE/ 0.62 73.0 1180.0 / ! Fc 0.62 !error (+/-0.1) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard ! !--------------CH3+OH Reactions ------------------------------------------------ CH3+OH=CH2-1+H2O 4.936E+014 -0.669 -445.8 ! 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 3.502E+005 1.441 -3244.0 ! 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 1.621E+010 0.965 3210.0 ! 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 1.186E+009 1.016 11940.0 ! 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 9.6E10 -0.925 1.567E+03/ ! PLOG/ 1.0 2.4E12 -0.925 1.567E+03/ ! PLOG/ 10. 2.5E13 -0.927 1.579E+03/ ! PLOG/ 100. 7.0E14 -1.064 1.744E+03/ ! !------------------------------------------------------------------------------- !----------------------C2 REACTIONS -------------------------------------------- !------------------------------------------------------------------------------- C2H+O=C2+OH 1.200E+13 0.00 0.000 ! 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 2.800E+05 2.28 1.242E+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 1.578E+03 2.56 -8.445E+02 ! 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 4.757E+05 1.68 -3.298E+02 ! 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 3.913E+32 -7.12 5.824E+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 4.4E29 -6.153 51383. / ! PLOG /1.0 1.1E31 -6.153 51383. / ! PLOG /10. 1.5E32 -6.168 52239. / ! PLOG /100. 5.5E29 -5.057 52377. / ! 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 ! Miller & Klippenstein; Phys. Chem. Chem. Phys., 2004, 6, 1192–1202 LOW/6.346E+31 -4.664 3.780E+03/ ! TROE/ 0.788 -1.020E+04 1.000E-30/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/ ! Griffith & Barnard C2H3+H=C2H2+H2 2.215E+13 0.00 0.000E+00 ! 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 1.000E+11 0.000 0.000E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG / 0.0010 1.110E+07 1.090 1807.2/ ! PLOG / 0.0100 2.470E+07 0.993 1994.9/ ! PLOG / 0.1000 2.470E+08 0.704 2596.2/ ! PLOG / 1.0000 1.420E+10 0.209 3934.2/ ! PLOG / 10.0000 3.450E+13 -0.726 6944.3/ ! PLOG / 100.0000 3.310E+14 -0.866 10965.7/ ! C2H3+CH2O=C2H3CHO+H 1.000E+11 0.00 0.000E+00 ! Goldsmith; J. phys. chem. A, 2012, 116 (13), PP 3325–3346 PLOG/ 0.0010 2.600E+04 2.260 1510.3/ ! PLOG/ 0.0100 5.130E+04 2.170 1675.5/ ! PLOG/ 0.1000 3.990E+05 1.910 2218.3/ ! PLOG/ 1.0000 1.750E+07 1.450 3428.0/ ! PLOG/ 10.0000 1.350E+09 0.933 5173.0/ ! PLOG/ 100.0000 2.240E+11 0.357 8001.3/ ! !---------------------Formation of 2-Propanal---------------------------------- C2H3+HCO=C3H4O 1.831E+13 0.00 0.000E+00 ! Tsang86 !---------------------------C2H3+O2 REACTIONS --------------------------------- C2H3+O2=CHCHO+OH 2.840E+14 -0.80 7.232E+03 ! 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 2.840E+14 -0.80 7.232E+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 6.490E+06 1.50 5.218E+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 6.490E+06 1.50 5.218E+03 ! 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 3.080E+12 -0.26 3.277E+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 3.080E+12 -0.26 3.277E+03 ! 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 1.170E+03 2.43 7.074E+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 1.170E+03 2.43 7.074E+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 3.090E+13 -0.89 3.682E+03 ! 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 3.090E+13 -0.89 3.682E+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 6.160E+13 -1.05 3.743E+03 ! 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 6.160E+13 -1.05 3.743E+03 ! 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 5.890E+36 -7.10 5.144E+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 5.890E+36 -7.10 5.144E+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 1.22E+29 -4.71 4.234E+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 1.22E+29 -4.71 4.234E+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 4.720E+20 -2.69 3.232E+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 4.720E+20 -2.69 3.232E+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 1.550E+24 -3.87 4.985E+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 1.550E+24 -3.87 4.985E+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 1.190E+20 -2.29 3.017E+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 1.190E+20 -2.29 3.017E+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 1.190E+20 -2.29 3.017E+04 ! 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 1.190E+20 -2.29 3.017E+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 1.160E-01 3.16 1.842E+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 1.160E-01 3.16 1.842E+04 ! 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 1.880E+05 2.370 2.373E+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 2.680E+17 -1.84 6.530E+03 ! 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 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 7.420E+46 -10.56 6.742E+04 ! Aramco 2.0 PLOG /1.0E-01 7.42E+46 -1.056E+01 6.7420E+04 / ! PLOG /1.0E+00 4.42E+42 -9.090E+00 6.7069E+04 / ! PLOG /1.0E+02 2.90E+27 -4.350E+00 6.1612E+04 / ! CH2CHOH+H=C2H2OH+H2 2.470E+07 2.03 1.520E+04 ! 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 1.3E19 -1.960 273 / ! PLOG/ 0.010 1.2E19 -1.9533 239 / ! PLOG/ 0.100 4.1E19 -2.1007 625 / ! PLOG/ 1.000 7.9E22 -2.9892 3863 / ! PLOG/ 10.00 2.8E24 -3.3287 7749 / ! PLOG/ 100.0 4.7E18 -1.5805 7999 / ! C2H5+OH=CH3+CH2OH 6.500E+21 -2.3515 6.023E+03 ! Sivaramakrishnan & Klippenstein, Proc. Combust. Inst. 35 (2015) 447-455 PLOG/ 0.001 9.2E17 -1.2994 2505 / ! PLOG/ 0.010 1.1E18 -1.3206 2569 / ! PLOG/ 0.100 5.7E18 -1.5182 3185 / ! PLOG/ 1.000 6.5E21 -2.3515 6023 / ! PLOG/ 10.00 1.9E25 -3.2495 10576 / ! PLOG/ 100.0 6.5E22 -2.4427 12647 / ! 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 4.908E-06 4.76 2.543E+02 ! 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 /4.7E25 0.930 16532/ ! M=N2 TROE /0.426 0.3 2278 100000/ ! C2H5O+O2=CH3CHO+HO2 4.000E+10 0.00 1.100E+03 ! Marnivo 1999 cited D. Hartmann ; Phys.Chem. 94 (1990) 639. also used by Leplat 2011 C2H5O+OH=CH3CHO+H2O 1.000E+13 0.00 0.000E+00 ! Marinov 1999 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 5.690E+52 -13.38 45049.0 ! 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 5.260E+17 -1.63 8.390E+02 ! 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 5.400E+46 -11.63 4.432E+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/ 0.0100 5.120E+02 2.496 -414.0/ ! PLOG/ 0.1000 5.330E+02 2.490 -402.0/ ! PLOG/ 1.0000 7.620E+02 2.446 -296.0/ ! PLOG/ 10.0000 8.920E+03 2.146 470.0/ ! PLOG/ 100.0000 4.380E+05 1.699 2330.0/ ! !------------------------------------------------------------------------------- !------------------------CH2CH2OH REACTIONS------------------------------------- !------------------------------------------------------------------------------- C2H4+OH=CH2CH2OH 1.740E+43 -10.46 7.698E+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 2.650E+36 -8.86 5.101E+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 3.310E+28 -5.26 1.48887E+05/ ! PLOG/100 2.670E+27 -4.44 1.55671E+05/ ! PLOG/1.0E+8 2.000E+13 0.00 1.43416E+05/ ! Hippler and Viskolcz 2000 CH2CH2OH+H=CH2CHOH+H2 8.000E+13 0.00 0.000E+00 ! CH2CH2OH+O=CH2CHOH+OH 2.000E+13 0.00 0.000E+00 ! CH2CH2OH+OH=CH2CHOH+H2O 2.000E+13 0.00 0.000E+00 ! CH2CH2OH+O2=CH3CHO+HO2 7.200E+13 0.00 1.563E+04 ! Baulch (2005) DUPLICATE ! CH2CH2OH+O2=CH3CHO+HO2 2.900E+16 -1.50 0.000E+00 ! Baulch (2005) DUPLICATE ! CH2CH2OH+O2=>CH2O+CH2O+OH 1.810E+12 0.00 0.000E+00 ! Dias 2011 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 1.237E+35 -9.42 36360.0 ! 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 5.778E+45 -11.90 4112.0 ! 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 1.87E+08 0.57 28590.0 ! 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 1.90E+15 -1.72 8.034E+03 ! 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 4.40E+18 -2.17 16840.0 ! 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 5.819E+26 -7.97 20860.0 ! 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 3.18E+21 -2.97 1.640E+04 ! 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 1.303E+03 1.93 -5.027E+02 ! 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 6.05E58 -14.05 54131 / ! PLOG/ 1.0 9.26E52 -11.91 53378 / ! PLOG/ 100 1.38E33 -5.27 48696 / ! !------------------------------------------------------------------------------ !-------------------------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 8.030E+12 0.44 2.649E+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 8.691E+17 -1.81 1.365E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 0.05 9.72E+12 -1.31 9416.71/ ! PLOG/ 1.00 1.25E+16 -1.83 11340.77/ ! PLOG/ 10.00 1.04E+18 -2.10 12826.89/ ! PLOG/ 100.00 8.69E+17 -1.81 13656.72/ ! CH3OCO<=>CH3O+CO 8.691E+17 -1.81 1.365E+04 ! 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 1.130E+28 -5.24 4.088E+03 ! BURKE 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG /1.00E-03 1.12E+18 -3.37 -4.294E+03 / ! PLOG /1.00E-02 1.33E+21 -3.95 -2.615E+03 / ! PLOG /1.00E+00 1.13E+28 -5.24 4.088E+03 / ! PLOG /2.00E+00 3.91E+27 -5.00 4.512E+03 / ! PLOG /1.00E+01 2.75E+24 -3.87 4.290E+03 / ! PLOG /2.00E+01 2.97E+22 -3.23 3.781E+03 / ! PLOG /5.00E+01 5.19E+19 -2.35 2.908E+03 / ! PLOG /1.00E+02 5.43E+17 -1.73 2.210E+03 / ! ! ! CH3OCH2+O2=>CH2O+CH2O+OH 2.040E+31 -5.76 1.159E+04 ! Burke 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG/ 1.000E-03 8.010E+21 -3.18 3067.00/ ! PLOG/ 1.000E-02 1.730E+23 -3.55 4050.00/ ! PLOG/ 1.000E+00 2.040E+31 -5.76 11594.0/ ! PLOG/ 2.000E+00 5.990E+31 -5.87 12710.0/ ! PLOG/ 1.000E+01 9.390E+30 -5.59 14517.0/ ! PLOG/ 2.000E+01 1.090E+30 -5.30 15051.0/ ! PLOG/ 5.000E+01 3.580E+28 -4.88 15664.0/ ! PLOG/ 1.000E+02 2.410E+27 -4.55 16107.0/ ! ! ! CH3OCH2+O2=CH2OCH2O2H 2.810E+28 -5.63 7.848E+03 ! BURKE 2015 cited T. YAMADA, J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG /1.00E-03 5.08E+20 -4.39 4.690E+02 / ! PLOG /1.00E-02 5.47E+23 -4.96 2.183E+03 / ! PLOG /1.00E+00 2.81E+28 -5.63 7.848E+03 / ! PLOG /2.00E+00 5.19E+27 -5.33 8.144E+03 / ! PLOG /1.00E+01 9.67E+24 -4.36 8.417E+03 / ! PLOG /2.00E+01 4.08E+23 -3.90 8.494E+03 / ! PLOG /5.00E+01 5.08E+21 -3.28 8.585E+03 / ! PLOG /1.00E+02 1.62E+20 -2.81 8.619E+03 / ! CH3OCH2+O2=>HCO+H2O+CH2O 6.670E+10 0.00 7.730E+02 ! Wang 2015 cited Suzaki et al, J. Phys. Chem. A 111 (2007) 3776-3788 CH3OCH2+CH3CHO=CH3OCH3-DME+CH3CO 1.260E+12 0.00 8.499E+03 ! H.J. CURRAN, IJCK 32 (2000) 713-740 CH3OCH2O2+CH2O=CH3OCH2O2H+HCO 1.000E+12 0.00 1.167E+04 ! Burke 2015 CH3OCH2O2+CH3CHO=CH3OCH2O2H+CH3CO 2.800E+12 0.00 1.360E+04 ! Burke 2015 CH3OCH2O2+CH3OCH2O2=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 1.000E+00 1.00 1.000E+00 ! BURKE 2015 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG / 1.00E-03 1.94E+29 -6.99 2.244E+04/ ! PLOG / 1.00E-02 4.07E+27 -6.16 2.161E+04/ ! PLOG / 1.00E+00 2.52E+25 -4.76 2.269E+04/ ! PLOG / 2.00E+00 5.97E+24 -4.48 2.286E+04/ ! PLOG / 1.00E+01 4.44E+21 -3.38 2.238E+04/ ! PLOG / 2.00E+01 4.52E+19 -2.74 2.180E+04/ ! PLOG / 5.00E+01 5.72E+16 -1.82 2.082E+04/ ! PLOG / 1.00E+02 3.70E+14 -1.13 2.003E+04/ ! ! ! CH3OCH2O2=>CH2O+CH2O+OH 1.12E+40 -8.42 3.983E+04 ! BURKE 2014 cited J.W. BOZZELLI, T.H. LAY, IJCK, 32 (2000) 435-452 PLOG /1.00E-03 2.06E+36 -8.32 3.341E+04 / ! PLOG /1.00E-02 2.07E+39 -8.86 3.584E+04 / ! PLOG /1.00E+00 1.12E+40 -8.42 3.983E+04 / ! PLOG /2.00E+00 9.72E+38 -8.04 3.992E+04 / ! PLOG /1.00E+01 6.28E+35 -6.97 3.990E+04 / ! PLOG /2.00E+01 1.60E+34 -6.46 3.985E+04 / ! PLOG /5.00E+01 8.32E+31 -5.75 3.971E+04 / ! PLOG /1.00E+02 1.22E+30 -5.20 3.954E+04 / ! CH3OCH2O2=>CH3OCHO+OH 1.150E+04 2.722 3.540E+04 ! Rodriguez 2015 ! CH2OCH2O2H=>CH2O+CH2O+OH 7.810E+22 -3.50 2.315E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 1.66E+23 -4.53 22243.0/ ! PLOG/ 1.00E-02 5.30E+25 -4.93 24158.0/ ! PLOG/ 1.00E+00 7.81E+22 -3.50 23156.0/ ! PLOG/ 2.00E+00 4.98E+22 -3.35 23062.0/ ! PLOG/ 1.00E+01 8.46E+22 -3.22 23559.0/ ! PLOG/ 2.00E+01 9.09E+22 -3.14 23899.0/ ! PLOG/ 5.00E+01 4.59E+22 -2.94 24262.0/ ! PLOG/ 1.00E+02 1.40E+22 -2.72 24407.0/ ! ! CH2OCH2O2H+O2=O2CH2OCH2O2H 1.060E+22 -3.30 3.389E+03 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.42E+12 -1.68 -4998./ ! PLOG/ 1.00E-02 8.16E+16 -2.50 -2753./ ! PLOG/ 1.00E+00 1.06E+22 -3.30 3389./ ! PLOG/ 2.00E+00 3.48E+20 -2.79 3131./ ! PLOG/ 1.00E+01 2.86E+16 -1.48 1873./ ! PLOG/ 2.00E+01 8.55E+14 -1.01 1312./ ! PLOG/ 5.00E+01 2.68E+13 -0.54 727./ ! PLOG/ 1.00E+02 4.87E+12 -0.32 428./ ! ! CH2OCH2O2H+O2=HO2CH2OCHO+OH 4.450E+29 -5.29 1.279E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 5.900E+20 -2.88 3.234E+03/ ! PLOG/ 1.00E-02 2.060E+23 -3.59 5.116E+03/ ! PLOG/ 1.00E+00 4.450E+29 -5.29 1.279E+04/ ! PLOG/ 2.00E+00 2.440E+28 -4.92 1.289E+04/ ! PLOG/ 1.00E+01 9.420E+23 -3.68 1.204E+04/ ! PLOG/ 2.00E+01 1.040E+22 -3.16 1.150E+04/ ! PLOG/ 5.00E+01 6.950E+19 -2.60 1.086E+04/ ! PLOG/ 1.00E+02 3.960E+18 -2.31 1.050E+04/ ! CH2OCH2O2H=CH3OCHO+OH 3.550E-05 5.40 2.988E+04 ! Rodriguez 2015 ! ! Isomerization II O2CH2OCH2O2H=HO2CH2OCHO+OH 5.070E+16 -1.81 2.117E+04 ! Burke et al., C&Flame 162 (2015) 315–330 PLOG/ 1.00E-03 9.050E+23 -4.88 18805.0/ ! PLOG/ 1.00E-02 6.840E+26 -5.32 22533.0/ ! PLOG/ 1.00E+00 5.070E+16 -1.81 21175.0/ ! PLOG/ 2.00E+00 2.660E+14 -1.11 20310.0/ ! PLOG/ 1.00E+01 1.690E+10 0.18 18604.0/ ! PLOG/ 2.00E+01 1.110E+09 0.54 18100.0/ ! PLOG/ 5.00E+01 1.070E+08 0.84 17661.0/ ! PLOG/ 1.00E+02 3.860E+07 0.98 17467.0/ ! HO2CH2OCHO=OCH2OCHO+OH 3.000E+16 0.00 4.000E+04 ! ! OCH2OCHO=CH2O+OCHO 1.000E+11 0.00 1.400E+04 ! Zhao 2008 OCH2OCHO=>HOCH2OCO 4.190E+52 -15.11 2.160E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 4.19E+52 -15.11 21607 / PLOG /10 4.82E+56 -15.73 24786 / PLOG /1E6 3.33E+08 1.08 15714 / ! OCH2OCHO=>HOCHO+HCO 5.170E+20 -3.78 1.139E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 5.17E+20 -3.78 1.139E+04/ ! PLOG /10 3.18E+25 -4.88 1.450E+04/ ! PLOG /1E6 1.10E+10 0.72 1.320E+04/ ! OCH2OCHO=>CH2OH+CO2 2.220E+19 -5.01 1.405E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1 2.22E+19 -5.01 1.405E+04/ ! PLOG /10 9.96E+25 -6.28 1.845E+04/ ! ! HOCH2OCO=HOCH2O+CO 2.920E+18 -1.965 1.961E+04 ! Burke 2014 cited H.J. CURRAN, IJCK 32 (2000) 713-740. HOCH2OCO=CH2OH+CO2 1.117E+17 -1.526 2.077E+04 ! Burke 2014 cited H.J. CURRAN, IJCK 32 (2000) 713-740. HOCH2OCO=>HCO+HOCHO 9.200E+29 -7.74 2.172E+04 ! Wang 2015 : C&F 162 (2015) 1113–1125 PLOG /1.0 9.200E+29 -7.74 2.172E+04/ ! PLOG /10.0 2.840E+37 -9.45 2.666E+04/ ! HOCH2O=HOCHO+H 1.320E+15 0.004 2.616E+04 ! Burke et al., C&Flame 162 (2015) 315–330 CH2O+OH=HOCH2O 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 3.200E+14 -0.376 -4.600E+01 ! ## 3.200E+14 | Klippenstein et al.; JPCA 113 (2009) 10241-10259 | Glarborg 2018 NH+OH=N+H2O 1.600E+07 1.733 -5.760E+02 ! ## 1.600E+07 | Klippenstein et al.; JPCA 113 (2009) 10241-10259 | Glarborg 2018 NH+O2=HNO+O 4.600E+05 2.00 6.500E+03 ! KLIMIC2011 cited Skreiberg 2004 | Miller JA, Melius CF. Symp (Int) Combust 1992;24:719-26 NH+O2=NO+OH 1.300E+06 1.50 1.000E+02 ! KLIMIC2011 cited Skreiberg 2004 | Miller JA, Melius CF. Symp (Int) Combust 1992;24:719-26 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 | Glarborg 2018 ! Harrison JA Whyte AR Phillips LF CPL 129:346 1986 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 2.130E+21 -2.25 8.250E+03 ! ## V. Samu, T. Varga, I. Rahinov, S. Cheskis, T. Turanyi, Fuel 212 (2018) 679-683. NH2+O=HNO+H 3.300E+14 -0.50 0.000E+00 ! ## 6.600E+14 / 2 | Glarborg 2018 ! J.A. Miller M.D. Smooke R.M. Green R.J. Kee, Kinetic modeling of the oxidation of ammonia in flames; Combust. Sci. Technol. 34, 149-176, 1983 ! This reaction is highly sensitive to NH3/H2 flame speed with increasing H2 in blend ! change 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=NH3+O2 1.700E+04 1.55 2.027E+03 ! ## Glarborg 2018: Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (1 atm). NH2+HO2=H2NO+OH 2.500E+17 -1.280 1.166E+03 ! ## Glarborg 2018 NH2+HO2=HNO+H2O 1.600E+07 0.550 5.250E+02 ! ## Glarborg 2018 | added new reaction DUPLICATE NH2+HO2=HNO+H2O 5.700E+15 -1.120 7.070E+02 ! ## Glarborg 2018 | Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. DUPLICATE NH2+HO2=HON+H2O 2.100E+07 0.640 8.110E+02 ! ## Glarborg 2018 | added new reaction ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. !-------------------------------------------------------------------------------! 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 ! 5.636E+00 | KLIMIC2009 300-2500 K | Glarborg 2018 NH2+NH=NH3+N 9.574E+03 2.46 1.073E+02 ! 9.574E+03 | KLIMIC2009 200-2500 K | Glarborg 2018 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 | Glarborg 2018 NH+NH=NH2+N 5.700E-01 3.88 3.420E+02 ! KLIMIC2009, 300-2500 K | Glarborg 2018 !------------------------------------------------------------------------------ !---------------------N2H2 REACTIONS------------------------------------------- !------------------------------------------------------------------------------ N2H2+M=NNH+H+M 2.800E+13 1.20 7.010E+04 ! ## 3.800E+13 * 0.75 | PW ZXY_20190214 estimated from 1979 Miller PECS and the PES calculated by SJK2009 JPCA H2O/7/ N2H2+H=NNH+H2 2.200E+14 0.00 3.128E+03 ! ## 1.100E+14 x2 | Glarborg 2018 !Zheng, JJ Rocha, RJ Pelegrini, M Ferrao, LFA Carvalho, EFV Roberto-Neto, O Machado, FBC Truhlar, DG !A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H+trans-N2H2 reactions !J. Chem. Phys. 18 184310 2012; ! rough fit to 600-1500 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 | Linder DP Duan X Page M JCP 104:6298 1996 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 | Linder DP Duan X Page M JCP 104:6298 1996 NH2+NH=N2H2+H 8.600E+14 -0.272 -7.700E+01 ! 4.300E+14 x 2 = 8.600E+14 | ## KLIMIC2009 | 200-2500 K; JPCA 113 (2009) 10241-10259 | Glarborg 2018 NH2+NH2=N2H2+H2 3.400E+08 1.62 1.178E+04 ! ## 1.700E+08 x 2 = 3.400E+08 Glarborg 2018 | Klippenstein et al.; JPCA 113 (2009) 10241-10259 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 | Glarborg 2018 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: Vaghjiani GL IJCK 27:777 1995 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 | Glarborg 2018 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-------------------------------------------! !------------------------------------------------------------------------------- NH2+H(+M)=NH3(+M) 1.600E+14 0.00 0.000E+00 ! ## Glarborg 2018 LOW /3.600E+22 -1.76 0.000E+00/ ! TROE /0.5 1E-30 1E30 1E30/ ! 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 ! Altinay, G. Macdonald, R.G. J Phys Chem A 119, 7593-7610, 2015; https://doi.org/10.1021/acs.jpca.5b00917 ! extrapolates fairly well to CEC94 values for reverse step ! Determination of the Rate Constants for the NH2(X2B1) + NH2(X2B1) and NH2(X2B1) + H ! Recombination Reactions in N2 as a Function of Temperature and Pressure ! 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 2.031E+04 2.58 6.540E+03 ! 300 - 2500 K | Nguyen and Stanton; Int J Chem Kinet.2019;51:321–328 !Ab initio thermal rate coefficients for H+NH3=H2+NH2; Thanh Lam Nguyen, John F. Stanton; https://doi.org/10.1002/kin.21255 ! 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 | Glarborg 2018 !Salimian S, Hanson RK, Kruger CH. Int J Chem Kin 1984;16:725. NH3+HO2=NH2+H2O2 3.000E+11 0.00 2.200E+04 ! Skreiberg 2004 also used by Zhang 2011/Lamoureux 2016 NH3+NH2=N2H3+H2 1.000E+11 0.50 2.160E+04 ! Coppens 2007 !------------------------------------------------------------------------------ !--------------------NNH REACTIONS--------------------------------------------- !------------------------------------------------------------------------------ NNH=N2+H 6.500E+07 0.00 0.000E+00 ! Miller and Glarborg 1999 also used by Tian 2009/Zhang 2011 NNH+H=N2+H2 1.000E+14 0.00 0.000E+00 ! KLIMIC2011 also used by Tian 2009/Zhang 2011/Lamoureux 2016 NNH+O=N2O+H 1.870E+14 -0.274 -2.200E+01 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=NH+NO 5.180E+11 0.388 -4.090E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=N2+OH 1.200E+13 0.145 -2.170E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+OH=N2+H2O 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O2=N2+HO2 2.000E+14 0.00 0.000E+00 ! Glarborg; CF 115: 1-27 (1998) also used by Lamoureux 2016! NNH+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/ ! Glarborg 2018 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/Glarborg 2018 HNO+N=NO+NH 1.000E+13 0.00 1.990E+03 ! Klaus 1997 also used by Lamoureux 2016/Mathieu 2015 HNO+N=N2O+H 5.000E+10 0.50 3.000E+03 ! Coppens 2007/Konnov 2009 HNO+NO=N2O+OH 2.000E+12 0.00 2.600E+04 ! Klaus 1997 also used by Dayma&Daguat 2006/Mueller 1999/Lamoureux 2016 HNO+NO2=HONO+NO 4.400E+04 2.60 4.040E+03 ! Rasmussen 2008;IJCK 40:454-480 also used by KLIMIC2009/Tian 2009//Dayma&Daguat 2006/Mathieu 2015sssssssss HNO+HNO=N2O+H2O 9.000E+08 0.00 3.100E+03 ! Glarborg 1998; CF 115,1-27 also used by Mueller 1999/KLIMIC2009/Tian 2009/Zhang 2011 HNO+NH=NH2+NO 5.000E+11 0.50 0.000E+00 ! Coppens 2007 also used by Konnov 2009 !---------------------------------------------------------------------------- !-------------------------HON REACTIONS-------------------------------------- !---------------------------------------------------------------------------- NCO+OH=HON+CO 5.300E+12 -0.07 5.126E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+M=NO+H+M 5.100E+19 -1.73 1.604E+04 ! Mathieu 2015 cited Dean and Bozzelli 2000 M=N2 AR/0.7/ H2O/7.0/ CO2/2.0/ ! HON+H=HNO+H 2.400E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+H=OH+NH 1.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O=OH+NO 7.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+OH=HONO+H 4.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O2=NO2+OH 1.000E+12 0.00 4.968E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 !----------------------------------------------------------------------------- !-------------------------NO REACTIONS---------------------------------------- !----------------------------------------------------------------------------- NO+OH(+M)=HONO(+M) 1.100E+14 -0.30 0.000E+00 ! Rasmussen ;IJCK 40: 454–480,2008 cited FUL/TRO98 also used by KLIMIC2011/Mendiara 2009 LOW / 3.392E+23 -2.51 0.000E+00/ ! FUL/TRO98 TROE/0.75 1.0E-30 1.0E+30 1.0E+30/ ! FUL/TRO98 [M=He,T=400K] !NO+OH(+M)=HONO(+M) 1.99E+12 -0.1 -721.0 ! !Low / 0.50800E+24 -0.25100E+01 -0.68000E+02 / ! !TROE / 0.38000E+00 0.90000E+04 0.10000E-14 0.10000E+16/ ! NO+HO2=NO2+OH 2.100E+12 0.00 -4.800E+02 ! Baulch 2005 A/2.100E+12s error (+/-0.15) 200-2000K also used by Mueller 1999/Dayma 2007/Mendiara 2009 !------------------------------------------------------------------------------ !------------------------NO2 REACTIONS----------------------------------------- !------------------------------------------------------------------------------ NO2+H2=HONO+H 1.300E+04 2.76 2.977E+04 ! Rasmussen ;IJCK 40: 454–480,2008 cited PAR/LIN98 also used by KLIMIC2011/Mendiara 2009 NO2+H2=HNO2+H 2.400E+00 3.73 3.240E+04 ! Rasmussen ;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011/Mendiara 2009 NO2+H=NO+OH 2.500E+14 0.00 6.760E+02 ! Baulch 2005 A/5.000E+14 error (+/-0.1-0.3) 230-800 K 2.500E+14 NO2+O=NO+O2 1.100E+14 -0.50 0.000E+00 ! Bemand 1974 also used by Mueller 1999/KLIMIC2011/Lamoureux 2016 NO+O(+M)=NO2(+M) 2.950E+14 -0.40 0.000E+00 ! Baulch 2005 error (+/-0.3) 200-2200 LOW/3.336E+20 -1.60 0.000E+00/ ! A/3.336E+20 error (+/-0.3) M=N2 TROE/0.80 1.0E-30 1.0E+30 1.0E+30/ ! Fc(+/-0.2) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NO2+OH(+M)=HONO2(+M) 3.000E+13 0.00 0.000E+00 ! Rasmussen;IJCK 40: 454–480,2008 also used by Mendiara 2009/KLIMIC2011 LOW/ 2.938E+25 -3.00 0.000E+00 / ! Troe J IJCK 33:878 2001 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(+M)=N2+O(+M) 9.900E+10 0.00 5.790E+04 ! ## Glarborg 2018 !LOW/6.0E14 0.000 5.7444E+04/ ! !N2/1.7/ O2/1.4/ H2O/12.0/ ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Fc=1.167-1.25E-4T close to 1.0 over 300-2500 K range ! Johnsson JE Glarborg P Dam-Johansen K PCI 24:917 1992 (TBE) ! 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/ ! DEA/BOZ2000 | Glarborg 2018 H2NO+H=HNO+H2 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 | Glarborg 2018 H2NO+H=NH2+OH 5.000E+13 0.00 0.000E+00 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 | Glarborg 2018 H2NO+O=HNO+OH 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 | Glarborg 2018 H2NO+OH=HNO+H2O 1.000E+14 0.00 0.000E+00 ! Glarborg 2000 also used by Lamoureux 2016/Tian 2009 | Glarborg 2018 ! Sun F DeSain JD Scott G Hung PY Thompson RI Glass GP Curl RF JPCA 105:6121-6128 2001 H2NO+NO=HNO+HNO 2.000E+04 2.00 1.300E+04 ! Glarborg 2000 also used by Lamoureux 2016/Zhang 2011/Tian 2009/KLIMIC2011 | Glarborg 2018 H2NO+NH2=HNO+NH3 3.000E+12 0.00 1.000E+03 ! Glarborg 2000 also used by Lamoureux 2016 | Glarborg 2018 H2NO+HO2=HNO+H2O2 2.900E+04 2.70 -1.600E+03 ! Glarborg 2000 | Skreiberg 2004 | Lamoureux 2016 | UC Sandiego 2018 | Glarborg 2018 ! H2NO+O2=HNO+HO2 1.800E+02 2.994 1.890E+04 ! 2.300E+02 (A) ! Y. Song, H. Hashemi, J.M. Christensen, C. Zou, P. Marshall, P. Glarborg, Fuel 181 (2016) 358-365. H2NO+NO2=HONO+HNO 4.400E+04 2.64 4.040E+03 ! Glarborg 2018 ! est as HNO+NO2 !----------------------------------------------------------------------------- !-------------------------HONO REACTIONS--------------------------------------! !----------------------------------------------------------------------------- HONO+O=NO2+OH 1.200E+13 0.00 6.000E+03 ! Rasmussen; IJCK 40, 454–480 cited GLA/MIL98also used by Lamoureux 2016 HONO+H=HNO+OH 5.600E+10 0.90 5.000E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+H=NO+H2O 8.100E+06 1.90 3.850E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+OH=NO2+H2O 1.700E+12 0.00 -5.200E+02 ! Rasmussen; IJCK 40, 454–480 cited BUR/RAV92 also used by KLIMIC2011 Lamoureux 2016 HONO+NO2=HONO2+NO 2.000E+11 0.00 3.270E+04 ! Rasmussen; IJCK 40, 454–480 cited PAR/LIN98 HONO+HONO=NO+NO2+H2O 3.500E-01 3.64 1.214E+04 ! Rasmussen; IJCK 40, 454–480 cited MEB/MEL98 !------------------------------------------------------------------------------! !------------------------HNO2 REACTIONS----------------------------------------! !------------------------------------------------------------------------------! HNO2(+M)=HONO(+M) 2.500E+14 0.00 3.230E+04 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation LOW / 3.100E+18 0.0 3.150E+04 / ! TROE /1.149 1E-30 3.125E+03 1E+30 / ! HNO2+O=NO2+OH 1.700E+08 1.50 2000.0 ! Rasmussen; IJCK 40, 454–480 cited DEA/BOZ00 also used by KLIMIC2011 HNO2+OH=NO2+H2O 4.000E+13 0.00 0.000E+00 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation also used by Mendiara 2009/Klippenstein 2011 !------------------------------------------------------------------------------ !---------------------------NO3 REACTIONS-------------------------------------- !------------------------------------------------------------------------------ NO2+O(+M)=NO3(+M) 3.500E+12 0.20 0.000E+00 ! Mendiara 2009 LOW / 2.500E+20 -1.50 0.000E+00 / ! M=N2 TROE /0.71 1.0E-30 1700.0 1.0E+30/ ! Fc=0.71*exp(-T/1700) NO2+NO2=NO3+NO 9.60E+09 0.70 2.090E+04 ! Mendiara and Glarborg 2009 NO3+H=NO2+OH 6.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+O=NO2+O2 1.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+OH=NO2+HO2 1.40E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+HO2=NO2+O2+OH 1.50E+12 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+NO2=NO+NO2+O2 5.00E+10 0.00 2.940E+03 ! Mendiara and Glarborg 2009 NO3+NO3=NO2+NO2+O2 5.12E+11 0.00 4.870E+03 ! Coppens 2007 NO3+HO2=HONO2+O2 5.55E+11 0.00 0.000E+00 ! Coppens 2007 !-------------------------HONO2 REACTIONS---------------------------------------! NO+HO2+M=HONO2+M 1.500E+24 -3.50 2.200E+03 ! Coppens 2007 also used by Konnov 2009 HONO2+H=H2+NO3 5.560E+08 1.53 1.640E+04 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+H=H2O+NO2 6.080E+01 3.29 6.290E+03 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+H=OH+HONO 3.820E+05 2.30 6.980E+03 ! Rasmussen; IJCK 40, 454–480 cited Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 HONO2+OH=NO3+H2O 1.030E+10 0.00 -1.240E+03 ! Rasmussen; IJCK 40, 454–480 cited Lamb JJ Mozurkewich M Benson SW JPC 88:6441-6448 1984 HONO2+NH2=NH3+NO3 1.030E+21 -3.85 1.910E+02 ! Coppens 2007 also used by Konnov 2009 DUPLICATE ! HONO2+NH2=NH3+NO3 3.080E+01 3.22 -1.390E+02 ! DUPLICATE !-----------------------------CO/CO2/HCO REACTIONS-----------------------------! CO+N2O=N2+CO2 1.250E+12 0.00 1.729E+04 ! Dindi 1991; C&FLAME 87: 13-20 (1991) CO+NO2=NO+CO2 9.030E+13 0.00 3.380E+04 ! Allen 1997 !HCO+NO=HNO+CO 7.200E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-0.150) also used by Tian 2009/Zhang 2011 HCO+NO=HNO+CO 1.000E+08 1.50 -1.760E+03 ! (R2) from Brequigny et al. 2015 cited XU/HSU/LIN 2005 HCO+NO2=NO+CO+OH 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) / Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 HCO+NO2=NO+CO2+H 2.300E+13 0.00 0.000E+00 ! RAS/GLA2008 (70%) / Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 HCO+NO2=HONO+CO 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) / Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 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) / Baulch 1994 CH2-1+N2O=CH2O+N2 3.800E+13 0.00 0.000E+00 ! Mendiara 2009 ! M Koch, F Temps, R Wagener, HG Wagner, ! "Kinetics of the reactions of CH2 (ã1A1) with CH3C2H, HCN, CO2, N2O and COS." ! Ber Bunsenges phys Chem 94 (1990) 645-650. 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 !B Atakan D Kocis J Wolfrum PCI 24:691 1992 !Fikri M Meyer S Roggenbuck J Temps F Far Disc 119:223-242 2001 ! CH2-3+N2=HCN+NH 1.000E+13 0.00 7.400E+04 ! Mendiara 2009 CH2-3+NO2=CH2O+NO 5.900E+13 0.00 0.000E+00 ! Glarborg 1998:C&F 115(1-27) also used by Mendiara 2009 !---------------------------CH4 REACTIONS--------------------------------------! ## CH4+CN=CH3+HCN 3.733E+12 0.00 1.461E+03 ! DUPLICATE ! CH4+CN=CH3+HCN 1.324E+14 0.00 6.162E+03 ! DUPLICATE ! CH4+NH=CH3+NH2 9.000E+13 0.00 2.008E+04 ! Coppens 2007 CH4+NH2=CH3+NH3 1.500E+03 3.00 9.940E+03 ! CH4+NO2=CH3+HONO 1.100E-01 4.28 2.630E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 DUPLICATE ! Added in this work CH4+NO2=CH3+HONO 7.400E+01 3.42 3.310E+04 ! DUPLICATE CH4+NO2=CH3+HNO2 4.000E-01 4.18 3.120E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 !------------------------CH3 REACTIONS-----------------------------------------! ## CH3+N=H2CN+H 7.100E+13 0.00 0.000E+00 ! Klaus 1997 also used by Mendiara 2009/Tian 2009/Zhang 2011/Coppens 2007/Konnov 2009 !CH3+NO=HCN+H2O 2.410E+12 0.00 1.570E+04 ! (1st) Mathieu 2016 cited Hennig and Wagner 1994 (BER. BUNSENGES. PHYS. CHEM. 98,749-753,1994) CH3+NO=HCN+H2O 1.500E-01 3.52 3.950E+03 ! (R1) Glarborg 2018 also in Brequigny et al. 2015 !CH3+NO=H2CN+OH 1.000E+12 0.00 2.166E+04 ! (1st) Mathieu 2016 CH3+NO=H2CN+OH 1.500E-01 3.52 3.950E+03 ! (R6) Glarborg 2018 CH3+NO2=CH3O+NO 4.000E+13 -0.20 0.000E+00 ! 4.000E+13 / Alzueta 1999 also used by RASMUSSEN 2008/Tian 2009/Mathieu 2016 : GLA/BEN99 !CH3+NO2=CH3O+NO 5.600E+14 -0.50 0.000E+00 ! Matsugi et al. 2017; J. Phys. Chem. A 2017, 121, 4218−4224 CH3+HNO=CH4+NO 1.500E+11 0.76 3.480E+02 ! YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! 298–2500 K !Added in this work !# CH3+HNO=CH3NO+H 8.100E+03 2.40 6.160E+03 ! YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! 298–2500 K !Added in this work !------------------------CH3OH/CH3O/CH3O2 REACTIONS---------------------------- CH3OH+NO2=HONO+CH2OH 1.500E+02 3.30 2.003E+04 ! RASMUSSEN 2008 CH3OH+NO2=HNO2+CH2OH 2.400E+03 2.90 2.747E+04 ! RASMUSSEN 2008 CH3O+NO=CH2O+HNO 1.300E+14 -0.70 0.000E+00 ! Daguat 2005 : C&F 140 (2005) 161–171 cited Alzueta 1999 CH3O+NO2=HONO+CH2O 6.000E+12 0.00 2.285E+03 ! Daguat 2005; C&Flame 140 (2005) 161–171 also used by Alzueta 1999/Mendiara 2009 CH3O+HNO=CH3OH+NO 3.160E+13 0.00 0.000E+00 ! RAS 2008/Coppens 2007 also used by /Konnov 2009/Dayma 2007 CH3O2+NO=CH3O+NO2 4.000E+12 0.00 -3.580E+02 ! Alzueta 1999, A/2.500E+12; !------------------------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 !To test-------This set is used by Glarborg 2018 !HCCO+NO=HCNO+CO 7.500E+12 0.00 -6.760E+02 ! (78%) ! Total rate from Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 !HCCO+NO=HCN+CO2 2.100E+12 0.00 -6.760E+02 ! (22%) ! Total rate from Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 !JP Meyer JF Hershberger J Phys Chem B 2005, 109, 8363 (branching ratio) !Carl, S.A.; Sun, Q.; Vereecken, L.; Peeters, J. Phys. Chem. A 2002 106 12242-12247 (total rate) ! !HCCO+NO=HCNO+CO 8.432E+12 0.00 -6.360E+02 ! Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 !HCCO+NO=HCN+CO2 6.228E+14 -0.72 -3.970E+02 ! Carl et al. 2002, J. Phys. Chem. A 2002 106 12242-12247 ! HCCO+NO2=HCNO+CO2 1.600E+13 0.00 0.000E+00 ! Zhang 2011 / Glarborg 2018: Temps F Wagner HGg Wolf M; Zeitschrift für Physikalische Chemie, 176(1), 27-39, 1992 (Munich) 176:27 1992 (p) !https://doi.org/10.1524/zpch.1992.176.part_1.027 HCCO+NO2=>NCO+CO+OH 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HNCO+CO2 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HCN+CO2+O 5.000E+13 0.00 0.000E+00 ! Klaus 1997 !------------------------------------------------------------------------------ !----------------------HCNO/HOCN/HNCO REACTIONS--------------------------------! ## !------------------------------------------------------------------------------ HCNO=HCN+O 4.20E+31 -6.1 6.129E+04 ! Lamoureux 2016 PLOG / 0.1 2.00E+30 -6.0 6.073E+04/ ! Dean AM Bozzelli 2000 PLOG / 1.0 4.20E+31 -6.1 6.129E+04/ ! PLOG / 10.0 5.90E+31 -5.85 6.208E+04/ ! !HCNO+H=HCN+OH 1.000E+13 0.00 0.000E+00 ! Frassoldati 2003: C&F 135(2003)97-112 HCNO+H=HCN+OH 7.200E+10 0.841 8.612E+03 ! Miller JA Klippenstein SJ Glarborg P CF 135:357-362 2003 HCNO+O=HCO+NO 6.300E+13 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 HCNO+O=NCO+OH 7.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !! HCNO+OH=NO+CO+H2 6.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !! HCNO+OH=NCO+H+OH 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !! HCNO+OH=NCO+H2O 3.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !! HCNO+OH=HCO+HNO 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !! HCNO+OH=CH2O+NO 1.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357-362 !-------Revison of reaction HCNO+OH HCNO+OH=CO+H2NO 1.000E+13 0.00 -1.490E+03 ! ! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (63%) ! Hue Minh Thi Nguyen, Trong Nghia Nguyen; Chemical Physics Letters 599 (2014) 15–22 HCNO+OH=HCO+HNO 6.000E+12 0.00 -1.490E+03 ! ! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (37%) ! Hue Minh Thi Nguyen, Trong Nghia Nguyen; Chemical Physics Letters 599 (2014) 15–22 ! HCNO+CN=HCN+NCO 6.000E+13 0.00 0.000E+00 ! Glarborg 2018 | Lamoureux 2016 ! Feng WH Hershberger JF JPCA 110:12184 2006 ! Pang JL Xie HB Zhang SW Ding YH Tang AQ JPCA 112:5251-5257 2008 HCNO+NCO=>HCN+NO+CO 9.600E+12 0.00 0.000E+00 ! Glarborg 2018 ! Feng WH Hershberger JF ; Kinetics of the NCO + HCNO Reaction; J. Phys. Chem. A, 2007, 111, 3831-3835 !------------Added on 2019-06-20 ! new HCNO+NH=HCNH+NO 1.437E+06 1.97 1.390E+03 ! 250 - 3000 K; Xin et al.; J. Chem. Theory Comput. 2009, 5, 2021–2029 !--------------------------------- 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 1.780E+41 -9.58 5.250E+03 ! Lamoureux 2016 PLOG / 0.133 1.78E+41 -9.58 5250 / ! PLOG / 1.013 1.79E+42 -9.28 6567 / ! PLOG / 10.13 3.55E+39 -7.99 6965 / ! 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 ! ! !-------------------------------------------------------------------------------! ## !------------------------N2H4 additional reactions -----------------------------! !-------------------------------------------------------------------------------! N2H4+NO=N2H3+HNO 6.000E+01 3.16 3.0845E+04 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=1–3) reactions and related reverse processes ! Comp. Theor. Chem. 1046, 73-80, 2014 ! N2H4+NO2=N2H3+HONO 8.200E+01 3.13 8.8600E+03 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=1–3) reactions and related reverse processes, ! Comp. Theor. Chem. 1046, 73-80, 2014 ! N2H4+NO2=N2H3+HNO2 2.400E-02 4.14 7.9460E+03 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=1–3) reactions and related reverse processes, ! Comp. Theor. Chem. 1046, 73-80, 2014 N2H4=H2NN+H2 1.400E+14 0.00 7.4911E+04 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 !-------------Added in 2019-06-20-----------------------------------------------! ## !EVALUATION OF RATE CONSTANTS RELAVANT TO THE HYPERGOLIC REACTION OF HYDRAZINE WITH NITROGEN DIOXIDE. 2011 !Chemical Kinetics of Hypergolic Ignition in Hydrazine/Nitrogen-dioxide Gas Mixtures. 2013 !Y. Daimon, H. Terashima and M. Koshi; https://doi.org/10.2514/6.2013-159 N2H3+NO2=N2H2+HONO 3.970E+12 -0.39 4.035E+03 ! N2H2+NO2=NNH+HONO 1.120E-03 4.47 7.186E+03 ! NNH+NO2=N2+HONO 1.735E+01 2.84 1.673E+03 ! ! !------------------------------------------------------------------------------! !------------REACTIONS related with small hydrocarbon radicals-----------------! ## !------------------------------------------------------------------------------! C2H+NO=HCN+CO 4.600E+13 0.00 5.700E+02 ! Mendiara 2009 !Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) 4.6E13 / 6.000E+13 !W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr); DOI: 10.1021/jp401354x C2H+NO=CN+HCO 1.400E+13 0.00 5.700E+02 ! !Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) 1.4E13 !W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr); DOI: 10.1021/jp401354x C2H+NO2=HCCO+NO 4.600E+13 0.00 -2.580E+02 ! !Carl, S.A.; Nguyen, H.MT.; Nguyen, M.T.; Peeters, J. J. Chem. Phys. 118, 10996-11008, 2003 (ktot) ! C2H+NH3=C2H2+NH2 7.200E+12 0.00 -7.350E+02 ! Mendiara 2009 / Carl et al.; J. Phys. Chem. A, Vol. 108, No. 17, 2004; doi: 10.1021/jp0377580 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 ! !check this C2H+N2O=HCCO+N2 reaction if this reaction has influence in NO prediction ! new C2H+N2O=HCCO+N2 1.765E+13 0.00 7.952E+03 ! Nguyen et al. 2012; Phys. Chem. Chem. Phys., 2012, 14, 7456–7470 ! !commenting C2H3+NO=C2H2+HNO to check if it is the problem for lower C2 species !C2H3+NO=C2H2+HNO 1.000E+12 0.00 1.000E+03 ! Mendiara 2009 !Highly senstive to C2H2 production in flow reactor didn´t found in Glarborg 2018 mechanism ! C2H3+NO=HCN+CH2O 7.000E+21 -3.40 1.025E+03 ! Mendiara 2009 / Stribel F Jusinski LE Fahr A Halpern JB Klippenstein SJ Taatjes CA PCCP 6:2216-2223 2004 C2H3+NO2=CH2CHO+NO 7.700E+14 -0.60 0.000E+00 ! Mendiara 2009 / WD Geppert AJ Eskola RB Timonen L Halonen JPCA 108 (2004) 4232–4238 C3H3+N=HCN+C2H2 1.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2OH+NO=HNCO+H2O 1.000E+11 0.00 0.000E+00 ! Glarborg 2018 cited J. Phys. Chem. A 2016, 120, 1145-1152 (10% HNCO+H2O; 90% adduct; low pressure) CH2OH+NO2=CH2O+HONO 5.000E+12 0.00 0.000E+00 ! Mendiara 2009 CH2OH+HNO=CH3OH+NO 3.000E+13 0.00 0.000E+00 ! Mendiara 2009 !--------------------REACTIONS related to DME----------------------------------- CH3OCH3-DME+NO=CH3OCH2+HNO 1.000E+14 0.00 4.340E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH3-DME+NO2=CH3OCH2+HONO 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 !--------------New sub-mechanism added 2019-7-24 !HCNH=HCN+H 6.100E+28 -5.69 2.427E+03 ! Dean/Bozzelli 2000 | 1 ATM N2 HCNH=HCN+H 6.100E+28 -5.69 2.427E+04 ! Dean/Bozzelli 2000 PLOG /0.1 7.70E25 -5.20 21986.0/ ! PLOG /1.0 6.10E28 -5.69 24271.0/ ! PLOG /10.0 6.20E26 -4.77 24818.0/ ! HCNH+H=H2CN+H 2.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+H=HCN+H2 2.400E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+O=HNCO+H 7.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+O=HCN+OH 1.700E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+OH=HCN+H2O 1.200E+06 2.00 -1.192E+03 ! Dean/Bozzelli 2000 HCNH+CH3=HCN+CH4 8.200E+05 1.87 -1.113E+03 ! Dean/Bozzelli 2000 | TIA/QI09 ! END