!----------------------------------------------------------------------------------------------------! ! REACTION MECHANISM OF: ! ! ! ! DETAILED MASS SPECTROMETRIC AND MODELING STUDY OF ISOMERIC BUTENE FLAMES ! ! ! ! M. SCHENK, L. LEON, K. MOSHAMMER, P. OSSWALD, T. ZEUCH, L. SEIDEL, F. MAUSS, K. KOEHSE-HOINGHAUS ! ! ! ! Reference for the mechanism ! ! Marina Schenk, Larisa Leon, Kai Moshammer, Patrick Oßwald, Thomas Zeuch, Lars Seidel, ! ! Fabian Mauss, Katharina Kohse-Höinghaus ! ! Detailed mass spectrometric and modeling study of isomeric butene flames Combustion and Flame ! ! Volume 160, Issue 3, March 2013, Pages 487-503 ! ! ISSN 0010-2180, http://dx.doi.org/10.1016/j.combustflame.2012.10.023 ! ! (http://www.sciencedirect.com/science/article/pii/S0010218012003112) ! ! ! ! Abstract: Understanding the combustion chemistry of the butene isomers is a prerequisite for a ! ! comprehensive description of the chemistry of C1 to C4 hydrocarbon and oxygenated fuels such as ! ! butanol. For the development and validation of combustion models, it is thus crucial to improve ! ! the knowledge about the C4 combustion chemistry in detail. ! ! Premixed low-pressure (40mbar) flat argon-diluted (25%) flames of the three butene isomers ! ! (1-butene, trans-2-butene and i-butene) were studied under fuel-rich (phi=1.7) conditions using ! ! a newly developed analytical combination of high-resolution in situ molecular-beam mass ! ! spectrometry (MBMS) and in situ gas chromatography (GC). The time-of-flight MBMS with its high ! ! mass resolution enables the detection of both stable and reactive species, while the gas ! ! chromatograph permits the separation of isomers from the same sampling volume. The isomer-specific ! ! species information and the quantitative mole fraction profiles of more than 30 stable and radical ! ! species measured for each fuel were used to extend and validate the C4 subset of a comprehensive ! ! flame simulation model. The experimental data shows different destruction pathways for the butene ! ! isomers, as expected, and the model is well capable to predict the different combustion behavior ! ! of the isomeric flames. The detailed analysis of the reaction pathways in the flame and the ! ! respective model predictions are discussed. ! ! Contact e-mail: fmauss@tu-cottbus.de ! ! tzeuch1@gwdg.de ! !----------------------------------------------------------------------------------------------------! ! ! ! NAME IN THE MECHANISM FOR THE FUEL MOLECULES: ! ! 1-BUTENE : C4H8-1 ! ! 2-BUTENE : C4H8-2 ! ! ISO-BUTENE: I-C4H8 ! !----------------------------------------------------------------------------------------------------! ! ! Modification made after Publication ! 2015-03-05 Lars Seidel: Fixed format issues in third body lists for some parsers ! 2015-05-03 Lars Seidel: Added a few blanks to avoid problems in some parsers ELEMENTS C H O N AR END SPECIES A1 A1- A1C2H A1C2H- A1C2H* A1CH2 A1CH2OH A1CH3 A1CHO A1CO AR C C-2-C4H8 C2H C2H2 C2H3 C2H3CHO C2H3CO C2H4 C2H4O1-2 C2H4O2H C2H5 C2H5CHO C2H5CO C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C2O C3H2 C3H3 C3H4 C3H4P C3H5 C3H5O C3H5-T C3H6 C3H8 C4H C4H10 C4H2 C4H4 C4H6 C4H612 C4H7P-1 C4H7S-1 C4H8-1 C4H8-2 C4H9-1 C4H9-2 C5H2 C5H3 C5H4O C5H4OH C5H5 C5H5O C5H6 C5H8-13 C5H9 C6H C6H10 C6H2 C6H3 C6H4-1 C6H5O C6H5OH C6H6-1 C6H8 C6H9-1 C6H9-2 C7H7-A1M1* C7H7O-A1M1O3 C7H8O-A1M1OH3 CC4H8O C-C6H4 C-C6H7 CH CH2-1 CH2-3 CH2CH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3CHOH CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OH CH4 CO CO2 H H2 H2C4O H2O H2O2 HCCO HCO HO2 HOC2H4O2 HOC7H7 I-A1C2H2 I-A-C5H10 I-A-C5H8 I-A-C5H9P I-A-C5H9S I-C3H5CHO I-C3H5CO I-C3H7 I-C3H7CHO I-C3H7O I-C3H7O2 I-C3H7O2H I-C4H10 I-C4H3 I-C4H5 I-C4H6OH I-C4H7 I-C4H7CO I-C4H7O I-C4H7OH I-C4H8 I-C4H8O I-C4H8O2H-I I-C4H8O2H-T I-C4H8OH I-C4H9 I-C4H9O I-C4H9O2 I-C4H9O2H I-C6H5 I-C6H7 IO2C4H8OH N2 N-A1C2H2 N-C3H7 N-C3H7O N-C3H7O2 N-C3H7O2H N-C4H3 N-C4H5 N-C6H5 N-C6H7 O O2 OC7H7 OH T-C4H8O2H-I T-C4H9 T-C4H9O T-C4H9O2 T-C4H9O2H TOLA2 END REACTIONS !------------------------------------------------------------------------------- ! THE "BASE" MECHANISM START HERE, BASED ON HOYERMANN MECHANISM !------------------------------------------------------------------------------- !"KNALLGAS"-CHEMISTRY !------------------------------------------------------------------------------- H+O2=O+OH 2.000E+14 0.00 1.679E+04 ! BAU92 O+H2=H+OH 5.100E+04 2.67 6.282E+03 ! BAU92 OH+H2=H+H2O 1.000E+08 1.60 3.296E+03 ! BAU92 OH+OH=O+H2O 1.500E+09 1.14 1.003E+02 ! BAU92 H+O2+M=HO2+M 2.300E+18 -0.80 0.000E+00 ! MAS88A CO/ 1.406/CO2/ 2.81/H2O/ 12.18/CH4/12.81/C2H6/12.16/H2/1.86/ H+HO2=OH+OH 1.500E+14 0.00 1.003E+03 ! MAS88A H+HO2=H2+O2 2.500E+13 0.00 6.927E+02 ! MAS88A H+HO2=O+H2O 3.000E+13 0.00 1.720E+03 ! BAU92 O+HO2=OH+O2 1.800E+13 0.00 -4.060E+02 ! MAS88A OH+HO2=H2O+O2 2.890E+13 0.00 -4.999E+02 ! CURRAN2002 HO2+HO2=H2O2+O2 4.200E+14 0.00 1.199E+04 ! BAU94 DUPLICATE HO2+HO2=H2O2+O2 2.500E+11 0.00 -1.242E+03 ! MAS88A DUPLICATE OH+OH(+M)=H2O2(+M) 1.236E+14 -0.37 0.000E+00 ! CURRAN2002 LOW / 3.041E+30 -4.63 2.049E+03 / TROE / 0.47 1.000E+02 2.000E+03 1.000E+15 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+H2O2=HO2+H2 1.700E+12 0.00 3.750E+03 ! BAU92 H+H2O2=OH+H2O 1.000E+13 0.00 3.583E+03 ! BAU92 O+H2O2=OH+HO2 2.800E+13 0.00 6.401E+03 ! MAS88A OH+H2O2=HO2+H2O 5.400E+12 0.00 1.003E+03 ! MAS88A H+H+M=H2+M 1.800E+18 -1.00 0.000E+00 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+OH+M=H2O+M 2.200E+22 -2.00 0.000E+00 ! MAS88A CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+O+M=O2+M 2.900E+17 -1.00 0.000E+00 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ !---------------------------------------------------------------------------- !CO/CO2 REACTIONS !---------------------------------------------------------------------------- OH+CO=H+CO2 6.000E+06 1.50 -7.404E+02 ! CHE93 HO2+CO=OH+CO2 1.500E+14 0.00 2.357E+04 ! WAR84 O+CO+M=CO2+M 7.100E+13 0.00 -4.538E+03 ! WES88A CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CO+O2=O+CO2 2.500E+12 0.00 4.777E+04 ! MAS88A !---------------------------------------------------------------------------- !C REACTIONS !---------------------------------------------------------------------------- H+CH=C+H2 1.500E+14 0.00 0.000E+00 ! THO86 C+O2=O+CO 5.000E+13 0.00 0.000E+00 ! THO86 !---------------------------------------------------------------------------- !CH REACTIONS !---------------------------------------------------------------------------- O+CH=H+CO 4.000E+13 0.00 0.000E+00 ! BAU92 CH+O2=O+HCO 3.000E+13 0.00 0.000E+00 ! MAS88B CH+CO2=HCO+CO 3.400E+12 0.00 6.927E+02 ! BAU92 CH+H2O=OH+CH2-3 1.100E+12 0.00 -7.643E+02 ! BAU92 CH+H2O=H+CH2O 4.600E+12 0.00 -7.643E+02 ! BAU92 OH+CH=H+HCO 3.000E+13 0.00 0.000E+00 ! MIL89 !---------------------------------------------------------------------------- !HCO REACTIONS !---------------------------------------------------------------------------- HCO+M=H+CO+M 7.100E+14 0.00 1.679E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+HCO=CO+H2 9.000E+13 0.00 0.000E+00 ! BAU92 O+HCO=OH+CO 3.000E+13 0.00 0.000E+00 ! BAU92 O+HCO=H+CO2 3.000E+13 0.00 0.000E+00 ! BAU92 OH+HCO=CO+H2O 1.000E+14 0.00 0.000E+00 ! BAU92 HCO+O2=HO2+CO 1.548E+04 2.38 -1.529E+03 ! HSU96 HCO+HCO=CH2O+CO 3.000E+13 0.00 0.000E+00 ! BAU92 !----------------------------------------------------------------------------- !CH2-3 REACTIONS !----------------------------------------------------------------------------- H+CH2-3=CH+H2 6.000E+12 0.00 -1.791E+03 ! BAU92 O+CH2-3=>H+H+CO 8.400E+12 0.00 0.000E+00 ! CHE93 CH2-3+O2=H+OH+CO 1.650E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=CO2+H2 2.630E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=CO+H2O 2.240E+22 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=O+CH2O 3.290E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=H+H+CO2 3.290E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+CH2-3=C2H2+H2 1.200E+13 0.00 8.121E+02 ! BAU92 CH2-3+CH2-3=H+H+C2H2 1.100E+14 0.00 8.121E+02 ! BAU92 CH2-3+CH3=H+C2H4 4.200E+13 0.00 0.000E+00 ! BAU92 !------------------------------------------------------------------------------- !CH2-1 REACTIONS !------------------------------------------------------------------------------- CH2-1+M=CH2-3+M 9.000E+12 0.00 0.000E+00 ! BAU92 MOD ZEU03 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2-1+H2=H+CH3 7.000E+13 0.00 0.000E+00 ! BAU92 CH2-1+O2=H+OH+CO 3.100E+13 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------- !CH2O REACTIONS !------------------------------------------------------------------------------- CH2O+M=H+HCO+M 5.000E+16 0.00 7.643E+04 ! CHE93 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2O=HCO+H2 3.200E+10 1.05 3.272E+03 ! BAU92 O+CH2O=OH+HCO 4.200E+11 0.57 2.771E+03 ! BAU92 CH2O+CH3=HCO+CH4 1.000E+11 0.00 6.091E+03 ! WAR94 OH+CH2O=HCO+H2O 6.022E+12 0.00 0.000E+00 ! DEM97 HO2+CH2O=H2O2+HCO 4.124E+04 2.50 1.020E+04 ! EIT98 CH2O+O2=HO2+HCO 6.000E+13 0.00 4.077E+04 ! BAU92 !----------------------------------------------------------------------------- !CH3 REACTIONS !----------------------------------------------------------------------------- CH3+M=H+CH2-3+M 1.000E+16 0.00 9.052E+04 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+M=CH+H2+M 6.900E+14 0.00 8.240E+04 ! MAR92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+CH3=H+CH2O 4.600E+13 0.00 0.000E+00 ! ZEU03 O+CH3=H+CO+H2 3.800E+13 0.00 0.000E+00 ! ZEU03 CH3+O2=OH+CH2O 3.400E+11 0.00 8.933E+03 ! BAU92 OH+CH3=H+CH3O 1.260E+14 0.00 1.548E+04 ! SLO89 HO2+CH3=OH+CH3O 1.800E+13 0.00 0.000E+00 ! BAU92 H+CH3(+M)=CH4(+M) 1.26E+14 0.00 0.000E+00 ! CEC92 LOW / 1.07E+24 -1.80 0.000E+00 / TROE / 0.42 2.370E+03 1.000E+00 1.000E+15 / H2O/6.0/H2/1.0/CO2/1.5/CO/0.75/CH4/0.7/AR/0.35/N2/0.01/O2/0.40/ CH3+CH3=C2H6 1.690E+53 -12.00 1.940E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.66E-2 3.230E+58 -14.00 1.959E+04/ PLOG/1.20E-1 2.630E+57 -13.50 1.930E+04/ PLOG/1.00E0 1.690E+53 -12.00 1.940E+04/ PLOG/3.00E0 1.320E+49 -10.70 1.808E+04/ PLOG/9.00E0 8.320E+43 -9.10 1.600E+04/ PLOG/2.00E1 1.840E+39 -7.70 1.381E+04/ PLOG/5.00E1 3.370E+33 -6.00 1.081E+04/ CH3+CH3=>C2H4+H2 2.000E+16 0.00 3.201E+04 ! WAR84 HO2+CH3=CH4+O2 0.900E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !CH3O REACTIONS !----------------------------------------------------------------------------- CH3O(+M)=H+CH2O(+M) 5.450E+13 0.00 1.350E+04 ! CURRAN2002 LOW / 2.344E+25 -2.70 3.060E+04 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+CH3O=CH2O+H2 1.800E+13 0.00 0.000E+00 ! BAU92 CH3O+O2=HO2+CH2O 4.000E+10 0.00 2.126E+03 ! BAU92 CH2O+CH3O=>HCO+CH3OH 6.000E+11 0.00 3.296E+03 ! WES88 HCO+CH3OH=>CH2O+CH3O 6.500E+09 0.00 1.366E+04 ! WES88 O+CH3O=CH3+O2 1.100E+13 0.00 0.000E+00 ! BAU92 O+CH3O=OH+CH2O 1.400E+12 0.00 0.000E+00 ! BAU92 !----------------------------------------------------------------------------- !CH2OH REACTIONS !----------------------------------------------------------------------------- CH2OH+M=H+CH2O+M 5.000E+13 0.00 2.508E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2OH=CH2O+H2 3.000E+13 0.00 0.000E+00 ! WAR84 CH2OH+O2=HO2+CH2O 1.000E+13 0.00 7.165E+03 ! WAR84 !----------------------------------------------------------------------------- !CH3O2 REACTIONS !----------------------------------------------------------------------------- CH3O2+M=>CH3+O2+M 7.240E+16 0.00 2.654E+04 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+O2+M=>CH3O2+M 1.410E+16 0.00 -1.099E+03 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2O+CH3O2=>HCO+CH3O2H 1.300E+11 0.00 9.004E+03 ! WES88 HCO+CH3O2H=>CH2O+CH3O2 2.500E+10 0.00 1.010E+04 ! WES88 CH3+CH3O2=>CH3O+CH3O 3.800E+12 0.00 -1.194E+03 ! WES88 CH3O+CH3O=>CH3+CH3O2 2.000E+10 0.00 0.000E+00 ! WES88 HO2+CH3O2=>CH3O2H+O2 4.600E+10 0.00 -2.603E+03 ! WES88 CH3O2H+O2=>HO2+CH3O2 3.000E+12 0.00 3.900E+04 ! WES88 CH3O2+CH3O2=>CH2O+CH3OH+O2 1.800E+12 0.00 0.000E+00 ! WES88 CH3O2+CH3O2=>CH3O+CH3O+O2 3.700E+12 0.00 2.197E+03 ! WES88 !----------------------------------------------------------------------------- !CH4 REACTIONS !----------------------------------------------------------------------------- H+CH4=CH3+H2 1.300E+04 3.00 8.981E+03 ! BAU92 O+CH4=OH+CH3 6.923E+08 1.56 8.479E+03 ! BAU92 OH+CH4=CH3+H2O 1.600E+07 1.83 2.771E+03 ! BAU92 HO2+CH4=H2O2+CH3 1.100E+13 0.00 2.463E+04 ! CHE93 CH2-3+CH4=CH3+CH3 1.300E+13 0.00 9.530E+03 ! DOB85 CH+CH4=H+C2H4 3.000E+13 0.00 -4.060E+02 ! BER83 !----------------------------------------------------------------------------- !CH3OH REACTIONS !----------------------------------------------------------------------------- OH+CH3(+M)=CH3OH(+M) 2.790E+18 -1.40 1.330E+03 ! LI07 LOW / 4.00E+36 -5.92 3.14E+03 / TROE / 0.412 1.95E+02 5.90E+03 6.39E+03 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ H+CH2OH(+M)=CH3OH(+M) 1.060E+12 0.50 8.600E+01 ! LI07 LOW / 4.36E+31 -4.65 5.08E+03 / TROE / 0.6 1.00E+02 9.00E+04 1.00E+04 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ 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 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ CH3OH+H=CH2OH+H2 3.200E+13 0.00 6.100E+03 ! LI07 CH3OH+H=CH3O+H2 8.000E+12 0.00 6.100E+03 ! LI07 CH3OH+O=CH2OH+OH 3.880E+05 2.50 3.080E+03 ! LI07 CH3OH+OH=CH3O+H2O 1.000E+06 2.10 4.970E+02 ! LI07 CH3OH+OH=CH2OH+H2O 7.100E+06 1.80 -5.960E+02 ! LI07 CH3OH+O2=CH2OH+HO2 2.050E+13 0.00 4.490E+04 ! LI07 CH3OH+HCO=CH2OH+CH2O 9.640E+03 2.90 1.310E+04 ! LI07 CH3OH+HO2=CH2OH+H2O2 3.980E+13 0.00 1.940E+04 ! LI07 CH3OH+CH3=CH2OH+CH4 3.190E+01 3.20 7.170E+03 ! LI07 CH3O+CH3OH=CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 ! LI07 !------------------------------------------------------------------------------ !CH3O2H REACTIONS !------------------------------------------------------------------------------ CH3O2H=OH+CH3O 4.000E+15 0.00 4.311E+04 ! BAU92 OH+CH3O2H=CH3O2+H2O 2.600E+12 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------ !C2H REACTIONS !------------------------------------------------------------------------------ O+C2H=CH+CO 1.000E+13 0.00 0.000E+00 ! BAU92 C2H+O2=O+HCCO 3.000E+13 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------ !HCCO REACTIONS !------------------------------------------------------------------------------ HCCO=CH+CO 5.000E+15 0.00 5.876E+04 ! FRA88 H+HCCO=CH2-3+CO 1.450E+14 0.00 0.000E+00 ! BAU92 O+HCCO=>H+CO+CO 9.600E+13 0.00 0.000E+00 ! BAU92 HCCO+O2=>H+CO+CO2 6.000E+12 0.00 8.598E+02 ! BAU92 HCCO+CH=C2H2+CO 3.000E13 0.00 0.000E+00 ! GRI 3.0 HCCO+CH2-1=C2H3+CO 3.000E13 0.00 0.000E+00 ! GRI 3.0 HCCO+HCCO=C2H2+CO+CO 1.000E13 0.00 0.000E+00 ! GRI 3.0 !------------------------------------------------------------------------------ !C2H2 REACTIONS !------------------------------------------------------------------------------ C2H2+M=H+C2H+M 3.600E+16 0.00 1.065E+05 ! FRA88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H2=C2H+H2 6.030E+13 0.00 2.780E+04 ! BAU92 OH+C2H2=C2H+H2O 9.000E+13 0.00 1.295E+04 ! BAU92 MOD ZEU03 O+C2H2=CH2-3+CO 2.000E+06 2.10 1.562E+03 ! BAU94 MOD ZEU03 O+C2H2=H+HCCO 5.200E+06 2.10 1.562E+03 ! BAU94 MOD ZEU03 C2H2+O2=OH+HCCO 2.000E+08 1.50 3.009E+04 ! MIL82 C2H+C2H2=H+C4H2 3.000E+14 0.00 0.000E+00 ! BAU94 CH3+C2H2=C3H5 1.396E+04 2.21 16.49E+03 !1994DIA/LIN3923-3927 CH3+C2H2=C3H4+H 5.159E+06 0.86 22.15E+03 !1999DAV/LAW5889-5899 !------------------------------------------------------------------------------ !CH2CO REACTIONS !------------------------------------------------------------------------------ CH2CO+M=CH2-3+CO+M 1.000E+16 0.00 5.923E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2CO=CH3+CO 1.800E+13 0.00 3.368E+03 ! BAU92 O+CH2CO=HCO+HCO 2.300E+12 0.00 1.361E+03 ! BAU92 OH+CH2CO=HCO+CH2O 1.000E+13 0.00 0.000E+00 ! BAU92 CH2CO+O=CO2+CH2-3 1.750E+12 0.00 1350.00 ! GRI 3.0 CH2CO+H=HCCO+H2 5.000E+13 0.00 8000.00 ! GRI 3.0 CH2CO+O=HCCO+OH 1.000E+13 0.00 8000.00 ! GRI 3.0 CH2CO+OH=HCCO+H2O 7.500E+12 0.00 2000.00 ! GRI 3.0 CH+CH2O=CH2CO+H 9.460E+13 0.00 -5150.00 ! GRI 3.0 CH2CO+CH3=C2H5+CO 5.000E+12 0.00 0000.00 ! GRI 3.0 !------------------------------------------------------------------------------ !C2H3 REACTIONS !------------------------------------------------------------------------------ C2H3=H+C2H2 4.730E+40 -8.80 4.646E+04 ! BAU92 ALL VALUES OBTAINED FROM KASSEL PLOG/2.66E-2 1.940E+38 -8.50 4.543E+04/ PLOG/1.20E-1 3.770E+38 -8.50 4.548E+04/ PLOG/1.00E0 4.730E+40 -8.80 4.646E+04/ PLOG/3.00E0 1.890E+42 -9.10 4.766E+04/ PLOG/9.00E0 3.630E+43 -9.30 4.905E+04/ PLOG/2.00E1 4.370E+43 -9.20 4.975E+04/ PLOG/5.00E1 9.500E+44 -9.50 5.246E+04/ H+C2H3=C2H2+H2 1.200E+13 0.00 0.000E+00 ! BAU92 O+C2H3=OH+C2H2 1.000E+13 0.00 0.000E+00 ! BAU92 OH+C2H3=C2H2+H2O 5.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3=CH3+CO 1.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3=HCO+CH2-3 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3+O2=HCO+CH2O 4.580E+16 -1.39 1.013E+03 ! GRI C2H3+O2=O+CH2CHO 3.030E+11 0.29 1.099E+01 ! GRI C2H3+O2=HO2+C2H2 1.337E+06 1.61 -3.838E+02 ! GRI !------------------------------------------------------------------------------- !CH3O REACTIONS !------------------------------------------------------------------------------- CH3CO=CH3+CO 2.320E+26 -5.00 1.794E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.66E-2 4.130E+23 -4.70 1.603E+04/ PLOG/1.20E-1 3.810E+24 -4.80 1.673E+04/ PLOG/1.00E0 2.320E+26 -5.00 1.794E+04/ PLOG/3.00E0 4.370E+27 -5.20 1.933E+04/ PLOG/9.00E0 8.790E+28 -5.40 2.110E+04/ PLOG/2.00E1 2.400E+29 -5.40 2.220E+04/ PLOG/5.00E1 7.320E+29 -5.40 2.350E+04/ H+CH3CO=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! BAU92 !------------------------------------------------------------------------------- !CH2CHO REACTIONS !------------------------------------------------------------------------------- H+CH2CHO=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! KARB97 CH2CHO(+M)=CH3+CO(+M) 2.930E+12 0.29 40161.00 ! MILLER/KLIPP SEE LEPLAT 2011 LOW / 6.55E+37 -6.11 42436.00/ TROE/ 1.8 10. 500. 5200./ CH2CHO(+M)=CH2CO+H(+M) 1.430E+15 -0.15 45605.00 ! MILLER/KLIPP SEE LEPLAT 2011 LOW / 1.96E+32 -4.67 43398.00/ TROE/ 0.55 1E+15 1E-15 1E+15/ CH2CHO+H=CH3+HCO 2.20E+13 0.00 0.00 ! GRI CH2CHO+OH=CH2CO+H2O 1.20E+13 0.00 0.00 ! GRI CH2CHO+OH= CH2OH+HCO 3.01E+13 0.00 0.00 ! GRI CH2CHO+CH3=C2H5+CO+H 4.90E+14 -0.50 0.00 ! GRI CH2CHO+HO2=CH2O+HCO+OH 7.00E+12 0.00 0.00 ! GRI CH2CHO+HO2=CH3CHO+O2 3.00E+12 0.00 0.00 ! GRI !------------------------------------------------------------------------------- !C2H4 REACTIONS !------------------------------------------------------------------------------- C2H4+M=C2H2+H2+M 7.500E+17 0.00 7.949E+04 ! JUS77 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H3=C2H4 8.000E+13 0.00 0.000E+00 ! FAH91 MOD ZEU03 H+C2H4=C2H3+H2 5.400E+14 0.00 1.502E+04 ! BAU92 OH+C2H4=C2H3+H2O 2.200E+13 0.00 5.947E+03 ! BAU92 O+C2H4=H+CH2CHO 4.730E+06 1.88 1.827E+02 ! BAU94 O+C2H4=HCO+CH3 8.100E+06 1.88 1.827E+02 ! BAU94 O+C2H4=CH2CO+H2 6.800E+05 1.88 1.827E+02 ! BAU94 CH2-1+CH3=H+C2H4 1.600E+13 0.00 -5.685E+02 ! BAU94 !------------------------------------------------------------------------------- !CH3CHO REACTIONS !------------------------------------------------------------------------------- CH3CHO+M=HCO+CH3+M 7.000E+15 0.00 8.188E+04 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH3CHO=CH3CO+H2 2.100E+09 1.16 2.412E+03 ! BAU92 H+CH3CHO=CH2CHO+H2 2.000E+09 1.16 2.412E+03 ! BAU92 O+CH3CHO=OH+CH3CO 5.000E+12 0.00 1.815E+03 ! BAU92 O+CH3CHO=OH+CH2CHO 8.000E+11 0.00 1.815E+03 ! BAU92 OH+CH3CHO=CH3CO+H2O 2.300E+10 0.73 -1.123E+03 ! BAU92 HO2+CH3CHO=H2O2+CH3CO 3.010E+12 0.00 1.194E+04 ! BAU92 CH3CHO+O2=HO2+CH3CO 4.000E+13 0.00 3.924E+04 ! BAU92 CH2-3+CH3CHO=CH3+CH3CO 2.500E+12 0.00 3.798E+03 ! WAR84 CH3+CH3CHO=CH4+CH3CO 2.000E-06 5.64 2.460E+03 ! BAU92 CH3CHO=CH3CO+H 5.000E+14 0.00 87900.00 ! CEC 1992 CH3CHO=CH4+CO 1.000E+15 0.00 85000.00 ! CH3CHO=CH2CO+H2 3.000E+14 0.00 84000.00 ! CEC 1992 CH3CHO+OH=CH2CHO+H2O 1.720E+05 2.40 815.00 ! TAYLOR 1996 CH3CHO+CH3=CH2CHO+CH4 6.000E+12 0.00 11000.00 ! YASUNAGA 2008 CH3CHO+HO2=CH2CHO+H2O2 1.00E+12 0.00 14000.00 ! YASUNAGA 2008 !------------------------------------------------------------------------------- !C2H5 REACTIONS !------------------------------------------------------------------------------- C2H5=C2H4+H 2.650E+42 -9.50 5.017E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.53E-2 2.650E+42 -9.50 5.017E+04/ PLOG/1.20E-1 1.760E+43 -9.50 5.148E+04/ PLOG/1.00E0 1.020E+43 -9.10 5.354E+04/ PLOG/3.00E0 6.090E+41 -8.60 5.410E+04/ PLOG/9.00E0 6.670E+39 -7.90 5.424E+04/ PLOG/2.00E1 2.070E+37 -7.10 5.354E+04/ PLOG/5.00E1 1.230E+34 -6.10 5.236E+04/ CH3+C2H5=CH4+C2H4 1.140E+12 0.00 0.000E+00 ! BAU92 C2H5+C2H5=C2H4+C2H6 1.400E+12 0.00 0.000E+00 ! BAU92 C2H5+O2=HO2+C2H4 1.100E+10 0.00 -1.505E+03 ! CHE93 CH3+CH3=H+C2H5 3.000E+13 0.00 1.349E+04 ! BAU92 O+C2H5=H+CH3CHO 4.600E+13 0.00 0.000E+00 ! HAC02 O+C2H5=CH2O+CH3 3.300E+13 0.00 0.000E+00 ! HAC02 O+C2H5=OH+C2H4 2.500E+13 0.00 0.000E+00 ! HAC02 !------------------------------------------------------------------------------- !C2H5O REACTIONS !------------------------------------------------------------------------------- C2H5O=H+CH3CHO 2.510E+14 0.00 2.317E+04 ! BAT79 C2H5O=CH2O+CH3 1.000E+15 0.00 2.159E+04 ! BAT79 C2H5O+O2=HO2+CH3CHO 5.010E+12 0.00 3.989E+03 ! ZAB83 OH+C2H5O=CH3CHO+H2O 1.320E+12 0.00 0.000E+00 ! GRO86 H+C2H5O=CH3CHO+H2 1.800E+13 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------- !CH3CHOOH REACTIONS !------------------------------------------------------------------------------- CH3CHOH=H+CH3CHO 1.000E+14 0.00 2.508E+04 ! CHE93 H+CH3CHOH=CH3CHO+H2 3.000E+13 0.00 0.000E+00 ! CHE93 OH+CH3CHOH=CH3CHO+H2O 1.510E+13 0.00 0.000E+00 ! GRO86 O+CH3CHOH=OH+CH3CHO 1.200E+14 0.00 0.000E+00 ! GRO86 CH3CHOH+O2=HO2+CH3CHO 1.200E+13 0.00 0.000E+00 ! GRO86 !------------------------------------------------------------------------------- !CH2CH2OH REACTIONS !------------------------------------------------------------------------------- CH2CH2OH=OH+C2H4 1.000E+14 0.00 3.344E+04 ! CHE93 H+CH2CH2OH=CH3CHO+H2 5.000E+13 0.00 0.000E+00 ! BAR82 C2H4+OH(+M)=CH2CH2OH(+M) 5.420E+12 0.0 0.000E+00 LOW / 1.19E27 -3.1 0.0 / CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2CH2OH+O2=HOC2H4O2 1.00E+12 0.0 -1100.0 ! MARINOV 1998 HOC2H4O2=CH2O+CH2O+OH 6.00E+10 0.0 24500.0 ! MARINOV 1998 CH2CH2OH=CH3CHO+H 3.00E+13 0.0 38000.0 ! CH2CH2OH+M=CH3CHO+H+M 5.00E+13 0.0 1860.0 ! CH2CH2OH+O2=CH3CHO+HO2 8.40E+15 -1.20 0.0 ! CH2CH2OH+OH=CH3CHO+H2O 1.50E+13 0.0 0.0 CH2CH2OH+O=CH3CHO+OH 9.04E+13 0.0 0.0 !------------------------------------------------------------------------------- !C2H6 REACTIONS !------------------------------------------------------------------------------- H+C2H6=C2H5+H2 1.400E+09 1.50 7.428E+03 ! BAU92 O+C2H6=OH+C2H5 1.000E+09 1.50 5.828E+03 ! BAU92 OH+C2H6=C2H5+H2O 7.200E+06 2.00 8.598E+02 ! BAU92 CH2-3+C2H6=CH3+C2H5 2.200E+13 0.00 8.670E+03 ! WES88 CH3+C2H6=CH4+C2H5 1.500E-07 6.00 6.067E+03 ! BAU92 HO2+C2H6=H2O2+C2H5 1.700E+13 0.00 2.052E+04 ! BAU92 C2H6+O2=HO2+C2H5 6.000E+13 0.00 5.183E+04 ! BAU92 !------------------------------------------------------------------------------- !C2H5OH REACTIONS LARS 2012-02-06 !------------------------------------------------------------------------------- C2H5OH(+M)=CH3+CH2OH(+M) 5.940E+23 -1.68 91163.00 ! MARINOV 1999 LOW / 2.88E+85 -18.90 109914.00/ TROE/ 0.5 200.0 890.0 4600.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH(+M)=C2H4+H2O(+M) 2.790E+13 0.09 66136.00 ! MARINOV 1999 LOW / 2.57E+83 -18.85 86452.00/ TROE/ 0.7 350.0 800.0 3800.0/ H2O/5.0/ C2H5OH(+M)=CH3CHO+H2(+M) 7.240E+11 0.10 91007.00 ! MARINOV 1999 LOW / 4.46E+87 -19.42 115586.00/ TROE/ 0.9 900.0 1100.0 3500.0/ H2O/5.0/ C2H5OH(+M)=C2H5+OH(+M) 1.250E+23 -1.54 96005.00 ! MARINOV 1999 LOW / 3.25E+85 -18.81 114930.00/ TROE/ 0.5 300.0 900.0 5000.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ C2H5OH+OH=CH2CH2OH+H2O 6.200E+03 2.68 -576.00 ! XU 2007 C2H5OH+OH=CH3CHOH+H2O 1.310E+05 2.43 -1457.00 ! XU 2007 C2H5OH+OH=C2H5O+H2O 2.810E+02 2.97 -580.00 ! XU 2007 C2H5OH+H=CH2CH2OH+H2 1.880E+03 3.20 7150.00 ! PARK 2003 C2H5OH+H=CH3CHOH+H2 1.790E+05 2.53 3420.00 ! PARK 2003 C2H5OH+H=C2H5O+H2 5.550E-23 10.60 -4459.00 ! PARK 2003 C2H5OH+O=CH2CH2OH+OH 9.690E+02 3.23 4658.00 ! WU 2007 C2H5OH+O=CH3CHOH+OH 1.450E+05 2.41 876.00 ! WU 2007 C2H5OH+O=C2H5O+OH 1.460E-03 4.73 1727.00 ! WU 2007 C2H5OH+CH3=CH2CH2OH+CH4 3.300E+02 3.30 12291.00 ! XU 2004 C2H5OH+CH3=CH3CHOH+CH4 2.000E+01 3.37 7635.00 ! XU 2004 C2H5OH+CH3=C2H5O+CH4 2.000E+00 3.57 7722.00 ! XU 2004 C2H5OH+HO2=CH3CHOH+H2O2 8.200E+03 2.55 10750.00 ! MARINOV 1999 C2H5OH+HO2=CH2CH2OH+H2O2 1.230E+04 2.55 15750.00 ! MARINOV 1999 C2H5OH+HO2=C2H5O+H2O2 2.500E+12 0.00 24000.00 ! MARINOV 1999 !------------------------------------------------------------------------------- ! C2H2 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=H+C3H2 3.000E+13 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 212) !------------------------------------------------------------------------------- ! C3H3 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=C3H3 5.000E+12 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=H+C3H3 6.000E+13 0.00 0.000E+00 ! MIL92 (SEE ZEUCH 2003, PAGE 213) CH2-3+C2H2=H+C3H3 1.600E+13 0.00 6.592E+03 ! BAU92 O+C3H3=>C2H3+CO 3.800E+13 0.00 0.000E+00 ! WES88 C3H3+O2=>CH2O+HCCO 1.000E+11 0.00 2.866E+03 ! WES88 !------------------------------------------------------------------------------- ! C3H4 REACTIONS !------------------------------------------------------------------------------- H+C3H4P=CH3+C2H2 1.000E+13 0.00 2.388E+03 ! WES88 (SEE ZEUCH 2003, PAGE 213) CH2-3+C2H2=C3H4P 2.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4P 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4P=C3H3+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4P=C3H3+H2O 3.000E+12 0.00 0.000E+00 ! ATK84 CH3+C3H4P=CH4+C3H3 2.000E+12 0.00 7.691E+03 ! WES88 C2H+C3H4P=C2H2+C3H3 1.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, PAGE 213 C2H3+C3H4P=C2H4+C3H3 1.000E+12 0.00 7.691E+03 ! WES88 O+C3H4P=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4P=HCO+C2H3 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4P=CH2O+C2H3 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) OH+C3H4P=HCO+C2H4 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) C3H4=C3H4P 2.000E+13 0.00 6.200E+04 ! WU87 CH2-3+C2H2=C3H4 4.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4=C3H3+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4=C3H3+H2O 6.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) CH3+C3H4=CH4+C3H3 2.000E+12 0.00 7.691E+03 ! WES88 C2H+C3H4=C2H2+C3H3 1.000E+13 0.00 0.000E+00 ! WES88 O+C3H4=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4=HCO+C2H3 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4=CH2O+C2H3 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) OH+C3H4=HCO+C2H4 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) !------------------------------------------------------------------------------- ! C3H5 REACTIONS !------------------------------------------------------------------------------- C3H5=H+C3H4 3.980E+13 0.00 7.001E+04 ! WES84 C3H5+CH3O=CH2O+C3H6 3.011E+13 0.00 0.000E+00 !TSA91 !ADD BUT SHOW NO INFLUENCE H+C3H5=C3H4+H2 3.000E+13 0.00 0.000E+00 ! TSA91 C3H5+OH=C3H4+H2O 1.530E+13 0.00 0.000E+00 ! TSA91 HO2+C3H5=OH+C3H5O 1.900E+12 0.00 -1.200E+03 C3H5+O2=>CH2O+CH2CHO 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH C3H5+O2=>C2H3CHO+OH 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH !------------------------------------------------------------------------------- ! C3H5O REACTIONS !------------------------------------------------------------------------------- C3H5O=CH2O+C2H3 2.510E+14 0.00 2.340E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) C3H5O=H+C2H3CHO 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) C3H5O=HCO+C2H4 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) !------------------------------------------------------------------------------- ! C3H6 REACTIONS !------------------------------------------------------------------------------- C3H6=CH3+C2H3 8.000E+14 0.00 8.797E+04 ! HID92 C3H6=C3H4+H2 4.000E+13 0.00 7.994E+04 ! HID92 C3H6=CH4+C2H2 3.500E+12 0.00 6.996E+04 ! HID92 C3H6=H+C3H5 5.000E+13 0.00 7.994E+04 ! HID92 H+C3H6=C3H5+H2 1.700E+05 2.50 2.484E+03 ! TSA91 OH+C3H6=C3H5+H2O 8.000E+12 0.00 0.000E+00 ! SCH85 (SEE ZEUCH 2003, P215) O+C3H6=OH+C3H5 1.000E+09 1.50 5.828E+03 ! BAU92 CH3+C3H6=CH4+C3H5 2.210E+00 3.50 5.661E+03 ! TSA91 CH2-3+C3H6=CH3+C3H5 7.226E+11 0.00 6.200E+03 ! 1991TSA221-273 C2H5+C3H6=C2H6+C3H5 1.000E+11 0.00 9.196E+03 ! WES84 O+C3H6=CH2O+C2H4 5.900E+13 0.00 5.016E+03 ! WES84 O+C3H6=HCO+C2H5 3.600E+12 0.00 0.000E+00 ! WES84 O+C3H6=CH3+CH3CO 5.000E+12 0.00 5.971E+02 ! WES84 OH+C3H6=CH2O+C2H5 3.000E+11 0.00 0.000E+00 ! WES84 OH+C3H6=CH3+CH3CHO 2.000E+12 0.00 0.000E+00 ! WES84 HO2+C3H5=O2+C3H6 3.300E+12 0.00 0.000E+00 ! 1991LOD/WAL681-689 ! !------------------------------------------------------------------------------- !C3H7 REACTIONS !------------------------------------------------------------------------------- N-C3H7=CH3+C2H4 9.600E+13 0.00 3.100E+04 ! WES88 H+C3H6=N-C3H7 2.000E+13 0.00 3.248E+03 ! TSA91 N-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 ! WES88 I-C3H7=>H+C3H6 1.110E+12 0.48 3.677E+04 ! 2006CUR250-275 H+C3H6=>I-C3H7 4.251E+11 0.51 1.229E+03 ! 2006CUR250-275 I-C3H7=CH3+C2H4 2.000E+10 0.00 2.950E+04 ! WES88 I-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 ! WES88 !------------------------------------------------------------------------------- ! C3H8 REACTIONS !------------------------------------------------------------------------------- CH3+C2H5=C3H8 3.300E+13 0.00 0.000E+00 ! BAU94 H+C3H8=I-C3H7+H2 1.000E+14 0.00 8.336E+03 ! WA83 H+C3H8=N-C3H7+H2 1.300E+14 0.00 9.697E+03 ! WA83 O+C3H8=OH+I-C3H7 2.600E+13 0.00 4.466E+03 ! WA83 O+C3H8=OH+N-C3H7 3.000E+13 0.00 5.756E+03 ! WA83 OH+C3H8=I-C3H7+H2O 2.800E+12 0.00 8.598E+02 ! WA83 OH+C3H8=N-C3H7+H2O 3.700E+12 0.00 1.648E+03 ! WA83 HO2+C3H8=>H2O2+I-C3H7 2.000E+12 0.00 1.701E+04 ! WES88 (SEE ZEUCH 2033, P213) H2O2+I-C3H7=>HO2+C3H8 4.160E+11 0.00 7.428E+03 ! WES88 HO2+C3H8=>H2O2+N-C3H7 1.700E+13 0.00 1.939E+04 ! WES88 (SEE ZEUCH 2033, P213) H2O2+N-C3H7=>HO2+C3H8 2.330E+12 0.00 9.817E+03 ! WES88 CH3+C3H8=>CH4+I-C3H7 1.300E+12 0.00 1.161E+04 ! WES88 CH4+I-C3H7=>CH3+C3H8 1.010E+13 0.00 1.856E+04 ! WES88 CH3+C3H8=>CH4+N-C3H7 4.000E+11 0.00 9.506E+03 ! WES88 CH4+N-C3H7=>CH3+C3H8 3.120E+12 0.00 1.646E+04 ! WES88 C3H8+O2=>HO2+I-C3H7 4.000E+13 0.00 4.765E+04 ! WES88 HO2+I-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 ! TSA88 C3H8+O2=>HO2+N-C3H7 4.000E+13 0.00 4.901E+04 ! WES88 HO2+N-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 ! TSA88 CH3O+C3H8=>CH3OH+N-C3H7 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+N-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 ! WES88 CH3O+C3H8=>CH3OH+I-C3H7 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+I-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 ! WES88 !------------------------------------------------------------------------------- ! C4H6 REACTIONS !------------------------------------------------------------------------------- C2H3+C2H3=C4H6 5.000E+13 0.00 0.000E+00 ! FAH90 CH2-3+C3H5=H+C4H6 4.000E+13 0.00 0.000E+00 ! TSA91 C2H3+C2H4=H+C4H6 5.000E+11 0.00 7.285E+03 ! CHA89 (SEE ZEUCH 2003, P216) O+C4H6=CH2CO+C2H4 1.000E+12 0.00 0.000E+00 ! CHA89 O+C4H6=CH2O+C3H4 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=CH2CO+C2H5 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=CH2O+C3H5 2.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=C2H3+CH3CHO 5.000E+12 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- !C4H7P-1 REACTIONS !------------------------------------------------------------------------------- C4H7P-1=H+C4H6 1.200E+14 0.00 4.930E+04 !CHA89 C4H7P-1=C2H3+C2H4 1.000E+11 0.00 3.700E+04 !CHA89 H+C4H7P-1=C4H6+H2 3.160E+13 0.00 0.000E+00 !CHA89 C4H7P-1+O2=HO2+C4H6 1.000E+11 0.00 0.000E+00 !CHA89 C4H7P-1+C4H7P-1=C4H6+C4H8-1 3.160E+12 0.00 0.000E+00 !CHA89 CH3+C4H7P-1=CH4+C4H6 1.000E+13 0.00 0.000E+00 !CHA89 C2H3+C4H7P-1=C2H4+C4H6 4.000E+12 0.00 0.000E+00 !CHA89 C2H5+C4H7P-1=C2H6+C4H6 4.000E+12 0.00 0.000E+00 !CHA89 C2H5+C4H7P-1=C2H4+C4H8-1 5.000E+11 0.00 0.000E+00 !CHA89 C3H5+C4H7P-1=C3H6+C4H6 4.000E+13 0.00 0.000E+00 !CHA89 !------------------------------------------------------------------------------- !C4H7S-1 REACTIONS !------------------------------------------------------------------------------- C4H7S-1=H+C4H6 1.200E+14 0.00 4.930E+04 ! CHA89 C4H7P-1=C3H4+CH3 1.000E+11 0.00 3.700E+04 ! CHA89 H+C4H7S-1=C4H6+H2 3.160E+13 0.00 0.000E+00 ! CHA89 C4H7S-1+O2=HO2+C4H6 1.000E+11 0.00 0.000E+00 ! CHA89 C4H7S-1+C4H7S-1=C4H6+C4H8-1 3.160E+12 0.00 0.000E+00 ! CHA89 CH3+C4H7S-1=CH4+C4H6 1.000E+13 0.00 0.000E+00 ! CHA89 C2H3+C4H7S-1=C2H4+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7S-1=C2H6+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7S-1=C2H4+C4H8-1 5.000E+11 0.00 0.000E+00 ! CHA89 C3H5+C4H7S-1=C3H6+C4H6 4.000E+13 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- ! C4H8-1 REACTIONS !------------------------------------------------------------------------------- C4H8-1=C2H3+C2H5 2.000E+18 -1.00 9.678E+04 ! CHA89 C4H8-1=H+C4H7P-1 4.110E+18 -1.00 9.738E+04 ! CHA89 C4H8-1=H+C4H7S-1 4.110E+18 -1.00 9.738E+04 ! CHA89 C3H5+CH3(+M)=C4H8-1(+M) 1.100E+14 -0.32 -2.623E+02 ! WANG 2007 LOW / 3.910E+60 -12.81 6.250E+03 / TROE / 0.104 1.606E+03 6.000E+04 6.118E+03 / H+C4H8-1=C4H7P-1+H2 5.000E+13 0.00 3.893E+03 ! CHA89 H+C4H8-1=C4H7S-1+H2 5.000E+13 0.00 3.893E+03 ! CHA89 O+C4H8-1=OH+C4H7P-1 1.300E+13 0.00 4.490E+03 ! CHA89 O+C4H8-1=OH+C4H7S-1 1.300E+13 0.00 4.490E+03 ! CHA89 OH+C4H8-1=C4H7P-1+H2O 1.750E+13 0.00 6.950E+03 ! CHA89 OH+C4H8-1=C4H7S-1+H2O 1.750E+13 0.00 6.950E+03 ! CHA89 CH3+C4H8-1=CH4+C4H7P-1 1.000E+11 0.00 7.309E+03 ! CHA89 CH3+C4H8-1=CH4+C4H7S-1 1.000E+11 0.00 7.309E+03 ! CHA89 C4H8-1+O2=HO2+C4H7P-1 4.000E+12 0.00 3.998E+04 ! CHA89 C4H8-1+O2=HO2+C4H7S-1 4.000E+12 0.00 3.998E+04 ! CHA89 HO2+C4H8-1=H2O2+C4H7P-1 1.000E+11 0.00 1.705E+04 ! CHA89 HO2+C4H8-1=H2O2+C4H7S-1 1.000E+11 0.00 1.705E+04 ! CHA89 C2H5+C4H8-1=C2H6+C4H7P-1 1.000E+11 0.00 8.001E+03 ! CHA89 C2H5+C4H8-1=C2H6+C4H7S-1 1.000E+11 0.00 8.001E+03 ! CHA89 C3H5+C4H8-1=C3H6+C4H7P-1 8.000E+10 0.00 1.240E+04 ! CHA89 C3H5+C4H8-1=C3H6+C4H7S-1 8.000E+10 0.00 1.240E+04 ! CHA89 C4H7S-1+C4H8-1=C4H7P-1+C4H8-2 3.980E+10 0.00 1.240E+04 ! CHA89 C4H7S-1+C4H8-1=C4H7P-1+C-2-C4H8 3.980E+10 0.00 1.240E+04 ! CHA89 C4H8-1=C4H8-2 4.000E+11 0.00 5.995E+04 ! CHA89 C4H8-1=C-2-C4H8 4.000E+11 0.00 5.995E+04 ! CHA89 O+C4H8-1=C2H4+CH3CHO 1.305E+12 0.00 8.598E+02 ! CHA89 O+C4H8-1=CH3+C2H5+CO 1.625E+13 0.00 8.598E+02 ! CHA89 O+C4H8-1=CH2O+C3H6 2.500E+12 0.00 0.000E+00 ! CHA89 H+C4H8-1=CH3+C3H6 1.000E+13 0.00 0.000E+00 ! H+C4H8-1=C2H4+C2H5 1.000E+13 0.00 0.000E+00 ! OH+C4H8-1=CH3O+C3H6 1.514E+13 0.00 0.000E+00 ! OH+C4H8-1=CH3CHO+C2H5 1.000E+11 0.00 0.000E+00 ! CHA89 OH+C4H8-1=CH3+C2H6+CO 1.000E+10 0.00 0.000E+00 ! CHA89 OH+C4H8-1=CH2O+N-C3H7 6.500E+12 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- !C4H8-2 REACTIONS !------------------------------------------------------------------------------- C4H8-2=H+C4H7S-1 4.110E+18 -1.00 9.738E+04 ! CHA89 C4H8-2=CH3+C3H5 6.500E+13 0.00 7.125E+04 ! CHA89 H+C4H8-2=C4H7S-1+H2 1.000E+13 0.00 3.487E+03 ! CHA89 BY 2 OH+C4H8-2=C4H7S-1+H2O 6.021E+01 3.19 1.516E+03 ! 2008HUY/BAR1436-1444 CH3+C4H8-2=CH4+C4H7S-1 2.000E+11 0.00 8.192E+03 ! CHA89 BY 2 O+C4H8-2=OH+C4H7S-1 2.600E+13 0.00 4.490E+03 ! CHA89 BY 2 C4H8-2+O2=HO2+C4H7S-1 8.000E+12 0.00 3.998E+04 ! CHA89 BY 2 HO2+C4H8-2=H2O2+C4H7S-1 2.000E+11 0.00 1.705E+04 ! CHA89 BY 2 C2H5+C4H8-2=C2H6+C4H7S-1 2.000E+11 0.00 8.001E+03 ! CHA89 BY 2 O+C4H8-2=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 ! CHA89 O+C4H8-2=HCO+I-C3H7 6.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H8-2=CH3O+C3H6 1.514E+13 0.00 0.000E+00 ! H+C4H8-2=CH3+C3H6 5.000E+12 0.00 0.000E+00 ! !------------------------------------------------------------------------------- ! C-2-C4H8 REACTIONS !------------------------------------------------------------------------------- C-2-C4H8=C4H8-2 1.000E+13 0.00 6.196E+04 ! CHA89 C-2-C4H8=C4H6+H2 1.000E+13 0.00 6.547E+04 ! CHA89 C-2-C4H8=H+C4H7S-1 4.074E+18 -1.00 9.728E+04 ! CHA89 C-2-C4H8=CH3+C3H5 1.254E+15 0.00 7.125E+04 ! CHA89 H+C-2-C4H8=C4H7S-1+H2 1.000E+12 0.00 3.487E+03 ! CHA89 OH+C-2-C4H8=C4H7S-1+H2O 1.255E+14 0.00 3.057E+03 ! CHA89 OH+C-2-C4H8=CH3CHO+C2H5 1.400E+13 0.00 0.000E+00 ! CHA89 O+C-2-C4H8=HCO+I-C3H7 6.030E+12 0.00 0.000E+00 ! CHA89 O+C-2-C4H8=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 ! CHA89 CH3+C-2-C4H8=CH4+C4H7S-1 1.000E+11 0.00 8.192E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-1 REACTIONS !------------------------------------------------------------------------------- C4H9-1=C2H4+C2H5 2.500E+13 0.00 2.880E+04 ! CHA89 C4H9-1=H+C4H8-1 1.260E+13 0.00 3.860E+04 ! CHA89 C4H9-1+O2=HO2+C4H8-1 1.000E+12 0.00 2.006E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-2 REACTIONS IN LUND FORNAT 2-C4H9 !------------------------------------------------------------------------------- C4H9-2=H+C4H8-2 5.000E+13 0.00 3.790E+04 ! CHA89 C4H9-2=H+C-2-C4H8 5.000E+13 0.00 3.790E+04 ! CHA89 C4H9-2=H+C4H8-1 2.000E+13 0.00 4.041E+04 ! CHA89 C4H9-2=CH3+C3H6 5.012E+16 0.00 8.450E+04 ! RANZI ET AL 2008 C4H9-2+O2=HO2+C4H8-1 2.000E+12 0.00 4.490E+03 ! CHA89 C4H9-2+O2=HO2+C4H8-2 2.000E+13 0.00 4.251E+03 ! CHA89 C4H9-2+O2=HO2+C-2-C4H8 2.000E+13 0.00 4.251E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H10 REACTIONS !------------------------------------------------------------------------------- C2H5+C2H5=C4H10 8.000E+12 0.00 0.000E+00 ! BAU92 C4H10=>CH3+N-C3H7 1.000E+17 0.00 8.541E+04 ! WES88 CH3+N-C3H7=>C4H10 2.000E+13 0.00 0.000E+00 ! WES88 H+C4H10=>C4H9-1+H2 5.630E+07 2.00 7.691E+03 ! WES88 C4H9-1+H2=>H+C4H10 9.120E+12 0.00 1.447E+04 ! WES88 H+C4H10=>C4H9-2+H2 1.750E+07 2.00 4.992E+03 ! WES88 C4H9-2+H2=>H+C4H10 1.540E+13 0.00 1.588E+04 ! WES88 O+C4H10=>OH+C4H9-1 1.130E+14 0.00 7.858E+03 ! WES88 OH+C4H9-1=>O+C4H10 1.480E+13 0.00 1.225E+04 ! WES88 O+C4H10=>OH+C4H9-2 5.620E+13 0.00 5.207E+03 ! WES88 OH+C4H9-2=>O+C4H10 7.350E+12 0.00 9.602E+03 ! WES88 OH+C4H10=>C4H9-1+H2O 4.130E+07 1.70 7.643E+02 ! WES88 C4H9-1+H2O=>OH+C4H10 7.170E+07 1.70 2.228E+04 ! WES88 OH+C4H10=>C4H9-2+H2O 7.230E+07 1.60 -2.388E+02 ! WES88 C4H9-2+H2O=>OH+C4H10 1.280E+08 1.60 2.128E+04 ! WES88 HO2+C4H10=>H2O2+C4H9-1 1.100E+13 0.00 1.939E+04 ! WES88 H2O2+C4H9-1=>HO2+C4H10 4.580E+12 0.00 9.817E+03 ! WES88 HO2+C4H10=>H2O2+C4H9-2 4.000E+12 0.00 1.701E+04 ! WES88 H2O2+C4H9-2=>HO2+C4H10 1.630E+12 0.00 7.404E+03 ! WES88 CH3+C4H10=>CH4+C4H9-1 1.300E+12 0.00 1.161E+04 ! WES88 CH4+C4H9-1=>CH3+C4H10 1.010E+13 0.00 1.856E+04 ! WES88 CH3+C4H10=>CH4+C4H9-2 8.000E+11 0.00 9.506E+03 ! WES88 CH4+C4H9-2=>CH3+C4H10 6.240E+12 0.00 1.646E+04 ! WES88 C4H10+O2=>HO2+C4H9-1 2.500E+13 0.00 4.901E+04 ! WES88 HO2+C4H9-1=>C4H10+O2 2.500E+12 0.00 -2.197E+03 ! WES88 C4H10+O2=>HO2+C4H9-2 4.000E+13 0.00 4.760E+04 ! WES88 HO2+C4H9-2=>C4H10+O2 4.070E+12 0.00 -3.630E+03 ! WES88 CH3O+C4H10=>CH3OH+C4H9-1 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+C4H9-1=>CH3O+C4H10 1.220E+10 0.00 5.001E+04 ! WES88 CH3O+C4H10=>CH3OH+C4H9-2 6.000E+11 0.00 6.998E+03 ! WES88 CH3OH+C4H9-2=>CH3O+C4H10 2.440E+10 0.00 5.001E+04 ! WES88 !-------------------------------------------------------------------------------------- ! MECHANISM C2_C3-ADDITIONAL REACTIONS BASED ON FRENKLACH AND WANG !-------------------------------------------------------------------------------------- !C2O REACTIONS !-------------------------------------------------------------------------------------- OH+HCCO=C2O+H2O 9.000E+13 0.00 0.000E+00 ! MIL92 (SEE ZEUCH 2003, P216) H+C2O=CH+CO 5.000E+13 0.00 0.000E+00 ! MIL92 O+C2O=CO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 OH+C2O=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 !------------------------------------------------------------------------------- ! CH3CO REACTIONS !------------------------------------------------------------------------------- O+CH3CO=HCO+CH2O 9.600E+06 1.83 2.200E+03 ! FRE97 O+CH3CO=OH+CH2CO 1.000E+13 0.00 0.000E+00 ! FRE97 OH+CH3CO=CH2CO+H2O 5.000E+12 0.00 0.000E+00 ! FRE97 !------------------------------------------------------------------------------- ! C2 REACTIONS !------------------------------------------------------------------------------- CH3+HCCO=C2H4+CO 7.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH, P216) CH3+C2H=H+C3H3 2.410E+13 0.00 0.000E+00 ! TSA86 CH4+C2H=CH3+C2H2 1.810E+12 0.00 5.000E+02 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + C2H REACTIONS !------------------------------------------------------------------------------- C2H+C2H2=N-C4H3 1.10E+30 -6.30 2790.0 ! FRE97 PLOG/2.66E-2 1.10E+30 -6.30 2790.0/ PLOG/1.20E-1 1.30E+30 -6.12 2510.0/ PLOG/1.00E0 4.50E+37 -7.68 7100.0/ C2H+C2H2=I-C4H3 2.600E+44 -9.47 1.465E+04 ! FRE97 PLOG/2.66E-2 4.10E+33 -7.31 4600.0/ PLOG/1.20E-1 1.60E+34 -7.28 4830.0/ PLOG/1.00E0 2.60E+44 -9.47 14650.0/ !------------------------------------------------------------------------------- ! C2H2 + C2H3 REACTIONS !------------------------------------------------------------------------------- C2H2+C2H3=H+C4H4 2.000E+18 -1.68 1.060E+04 ! FRE97 PLOG/1.33E-2 7.2E+13 -0.48 6100.0/ PLOG/2.66E-2 5.00E+14 -0.71 6700.0/ PLOG/1.20E-1 4.60E+16 -1.25 8400.0 / PLOG/1.00E0 2.00E+18 -1.68 10600.0/ PLOG/1.00E1 4.90E+16 -1.13 11800.0/ C2H2+C2H3=N-C4H5 9.300E+38 -8.76 1.200E+04 ! FRE97 PLOG/1.33E-2 1.10E+31 -7.14 5600.0/ PLOG/2.66E-2 1.10E+32 -7.33 6200.0/ PLOG/1.20E-1 2.40E+31 -6.95 5600.0/ PLOG/1.00E0 9.30E+38 -8.76 12000.0/ PLOG/1.00E1 8.10E+37 -8.09 13400.0/ C2H2+C2H3=I-C4H5 1.600E+46 -10.98 1.860E+04 ! FRE97 PLOG/1.33E-2 5.00E+34 -8.42 7900.0/ PLOG/2.66E-2 2.10E+36 -8.78 9100.0/ PLOG/1.20E-1 1.00E+37 -8.77 9800.0/ PLOG/1.00E0 1.60E+46 -10.98 18600.0/ PLOG/1.00E1 5.10E+53 -12.64 28800.0/ !------------------------------------------------------------------------------- ! C2H4 + C2H REACTIONS !------------------------------------------------------------------------------- C2H+C2H4=H+C4H4 1.200E+13 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + HCCO REACTIONS !------------------------------------------------------------------------------- HCCO+C2H2=C3H3+CO 1.000E+11 0.00 3.000E+03 ! MIL89 C2H4+O2=HO2+C2H3 4.220E+13 0.00 6.080E+04 ! TSA86 H2O2+C2H3=HO2+C2H4 1.210E+10 0.00 -5.960E+02 ! TSA86 HCO+C2H3=C2H4+CO 2.500E+13 0.00 0.000E+00 ! FRE97 CH3+C2H3=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------- ! C2H3 + C2H3 REACTIONS !------------------------------------------------------------------------------- C2H3+C2H3=H+I-C4H5 1.200E+22 -2.44 1.365E+04 ! FRE97 PLOG/2.66E-2 1.50E+30 -4.95 12958.0/ PLOG/1.20E-1 7.2E+28 -4.49 14273.0/ PLOG/1.00E0 1.2E+22 -2.44 13654.0/ C2H3+C2H3=H+N-C4H5 2.400E+20 -2.04 1.536E+04 ! FRE97 PLOG/2.66E-2 1.10E+24 -3.28 12395.0/ PLOG/1.20E-1 4.60E+24 -3.3 14650.0/ PLOG/1.00E0 2.40E+20 -2.04 15361.0/ !------------------------------------------------------------------------------- ! C3 REACTIONS !------------------------------------------------------------------------------- O+C3H2=C2H2+CO 6.800E+13 0.00 0.000E+00 ! WAR84 OH+C3H2=HCO+C2H2 6.800E+13 0.00 0.000E+00 ! WAR84 C3H2+O2=H+HCCO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 CH+C3H2=H+C4H2 5.000E+13 0.00 0.000E+00 ! FRE97 CH2-3+C3H2=H+N-C4H3 8.000E+13 0.00 0.000E+00 ! FRE97 CH3+C3H2=H+C4H4 5.000E+12 0.00 0.000E+00 ! FRE97 HCCO+C3H2=N-C4H3+CO 1.000E+13 0.00 0.000E+00 ! FRE97 H+C3H3(+M)=C3H4(+M) 3.000E+13 0.00 0.000E+00 ! FRE97 LOW / 1.400E+31 -5.00 -6.000E+03 / TROE / 0.500 2.000E+03 1.000E+01 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+C3H3(+M)=C3H4P(+M) 3.000E+13 0.00 0.000E+00 LOW / 1.400E+31 -5.00 -6.000E+03 / TROE / 0.500 2.000E+03 1.000E+01 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+C3H3=CH2O+C2H 2.000E+13 0.00 0.000E+00 ! MIL89 !------------------------------------------------------------------------------- ! C3H3 DECOMPOSITION / OXIDATION REACTIONS !------------------------------------------------------------------------------- OH+C3H3=HCO+C2H3 3.000E+12 0.00 0.000E+00 ! TSA91 (SEE ZEUCH 2003, P216) HO2+C3H3=C3H4+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HO2+C3H3=C3H4P+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HCO+C3H3=C3H4+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) HCO+C3H3=C3H4P+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) CH2-3+C3H3=H+C4H4 7.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) CH3+C3H3(+M)=C4H612(+M) 1.500E+13 0.00 0.000E+00 ! FRE97 LOW / 2.600E+58 -11.94 9.770E+03 / TROE / 0.175 1.341E+03 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C3H3+C3H3=>A1 5.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) C3H3+C3H4=>A1 + H 1.400E+12 0.0 10000.0 !----------------------------------------------------------------------------- !REACTIONS TO BUILD UP C6H8 !----------------------------------------------------------------------------- C6H10=C3H5+C3H5 1.000E+28 -3.80 9.000E+04 ! C6H10=H+C6H9-2 2.000E+15 0.00 8.200E+04 ! DEA85 H+C6H8=C6H9-1 3.200E+13 0.00 1.500E+03 ! HOY75 (SEE ZEUCH 2003, P217) H+C6H9-1=H+C6H9-2 4.000E+41 -8.09 1.920E+04 ! FRE97 (SEE ZEUCH 2003, P217) C3H4P+C3H5=H+C6H8 1.400E+12 0.00 1.000E+04 ! HID89 (SEE ZEUCH 2003, P217) C3H5+C3H5=>H+H+C6H8 1.000E+13 0.00 0.000E+00 ! KNY96 (SEE ZEUCH 2003, P217) C3H3+C3H5=C6H8 3.000E+13 0.00 0.000E+00 ! MAR97 (SEE ZEUCH 2003, P217) C3H3+C3H6=H+C6H8 2.800E+12 0.00 1.000E+04 ! HID89 (SEE ZEUCH 2003, P217) C2H3+C4H6=C6H9-2 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) C3H3+C3H4P=H+C6H6-1 2.200E+11 0.00 2.000E+03 ! WU87 (SEE ZEUCH 2003, P217) C2H4+N-C4H5=C6H9-2 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) !----------------------------------------------------------------------------- ! REACTIONS OF C4H AND C4H2 !----------------------------------------------------------------------------- H+C4H(+M)=C4H2(+M) 1.000E+17 -1.00 0.000E+00 ! FRE97 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C2H2+C4H=H+C6H2 9.600E+13 0.00 0.000E+00 ! FRE97 O+C4H=C2H+C2O 5.000E+13 0.00 0.000E+00 ! FRE97 C4H+O2=C2O+HCCO 5.000E+13 0.00 1.500E+03 ! FRE97 C4H+H2=H+C4H2 4.900E+05 2.50 5.600E+02 ! FRE97 H+C4H2=N-C4H3 2.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) H+C4H2=I-C4H3 6.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) O+C4H2=C3H2+CO 8.000E+12 0.00 1.340E+03 ! WAR84 OH+C4H2=H+H2C4O 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) OH+C4H2=C4H+H2O 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) CH+C4H2=H+C5H2 2.500E+13 0.00 0.000E+00 ! FRE97 CH2-3+C4H2=H+C5H3 1.300E+13 0.00 6.620E+03 ! FRE97 CH2-1+C4H2=H+C5H3 2.000E+13 0.00 0.000E+00 ! MIL92 C2H+C4H2=H+C6H2 3.000E+13 0.00 0.000E+00 ! BAU92 C2H+C4H2=C6H3 4.500E+37 -7.68 7.100E+03 ! RRKM FRE97 PLOG/2.66E-2 5.50E+29 -6.3 2790.0/ PLOG/1.20E-1 1.30E+30 -6.12 2510.0/ PLOG/1.00E0 4.50E+37 -7.68 7100.0/ H+H2C4O=HCCO+C2H2 5.000E+13 0.00 3.000E+03 ! MIL92 OH+H2C4O=HCCO+CH2CO 1.000E+07 2.00 2.000E+03 ! MIL92 O+H2C4O=C2O+CH2CO 2.000E+07 1.90 2.000E+02 ! FRE97 !------------------------------------------------------------------------------- ! REACTIONS OF C4H3 AND C3H4 !------------------------------------------------------------------------------- N-C4H3=I-C4H3 4.100E+43 -9.49 5.300E+04 !RRKM FRE97 PLOG/2.66E-2 3.70E+61 -15.81 54890.0/ PLOG/1.20E-1 1.00E+51 -12.45 51000.0/ PLOG/1.00E0 4.10E+43 -9.49 53000.0/ H+N-C4H3=H+I-C4H3 2.500E+20 -1.67 1.080E+04 C2H2+C2H2=>H+N-C4H3 1.000E+13 0.00 4.588E+04 !TAN78 H+N-C4H3=>C2H2+C2H2 2.000E+19 -1.60 2.220E+03 !FRE97 C2H2+C2H2=>H+I-C4H3 6.000E+13 0.00 4.160E+04 !DUR88 H+I-C4H3=>C2H2+C2H2 3.000E+19 -1.60 2.800E+03 !FRE97 H+N-C4H3=C4H4 2.000E+47 -10.26 1.307E+04 !FRE97 PLOG/2.66E-2 1.10E+42 -9.65 7000.0/ PLOG/1.20E-1 1.10E+42 -9.65 7000.0/ PLOG/1.00E0 2.00E+47 -10.26 13070.0/ H+I-C4H3=C4H4 3.400E+43 -9.01 1.212E+04 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890.0/ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+N-C4H3=C4H2+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C4H3=C4H2+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C4H3=C4H2+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C4H3=C4H2+H2O 5.000E+12 0.00 0.000E+00 !FRE97 I-C4H3+O2=HCCO+CH2CO 7.860E+16 -1.80 0.000E+00 !SLA89 C2H2+N-C4H3=H+C6H4-1 2.500E+14 -0.56 1.060E+04 !FRE97 PLOG/1.33E-2 1.4E+15 -0.81 10000.0/ PLOG/2.66E-2 3.7E+16 -1.21 11100.0/ PLOG/1.20E-1 1.8E+19 -1.95 13200.0/ PLOG/1.00E0 2.5E+14 -0.56 10600.0/ PLOG/1.00E1 1.2E+17 -1.28 13700.0/ C2H2+N-C4H3=N-C6H5 2.700E+36 -7.62 1.620E+04 !FRE97 PLOG/1.33E-2 1.5E+33 -7.29 13300.0/ PLOG/2.66E-2 6.0E+33 -7.37 13700.0/ PLOG/1.20E-1 4.1E+33 -7.12 13700.0/ PLOG/1.00E0 2.7E+36 -7.62 16200.0/ PLOG/1.00E1 3.8E+21 -3.17 6400.0/ C2H2+N-C4H3=A1- 9.600E+70 -17.77 3.130E+04 !FRE97 PLOG/1.33E-2 1.4E+67 -17.42 23000.0/ PLOG/2.66E-2 2.3E+68 -17.65 24400.0/ PLOG/1.20E-1 9.8E+68 -17.58 26500.0/ PLOG/1.00E0 9.6E+70 -17.77 31300.0/ PLOG/1.00E1 1.9E+63 -15.25 30600.0/ C2H2+N-C4H3=H+C-C6H4 1.900E+36 -7.21 1.790E+04 !FRE97 PLOG/1.33E-2 9.2E+33 -6.57 15900.0/ PLOG/2.66E-2 1.9E+36 -7.21 17900.0/ PLOG/1.20E-1 3.5E+41 -8.63 23000.0/ PLOG/1.00E0 6.9E+46 -10.01 30100.0/ PLOG/1.00E1 3.1E+49 -10.59 37700.0/ H+C4H4=N-C4H5 1.300E+51 -11.92 1.650E+04 !FRE97 PLOG/1.33E-2 1.2E+51 -12.57 12300.0/ PLOG/2.66E-2 4.2E+50 -12.34 12500.0/ PLOG/1.20E-1 1.1E+50 -11.94 13400.0/ PLOG/1.00E0 1.3E+51 -11.92 16500.0/ PLOG/1.00E1 6.2E+45 -10.08 15800.0/ H+C4H4=>I-C4H5 4.900E+51 -11.92 1.770E+04 !FRE97 PLOG/1.33E-2 6.1E+53 -13.19 14200.0/ PLOG/2.66E-2 9.6E+52 -12.85 14300.0/ PLOG/1.20E-1 2.1E+52 -12.44 15500.0/ PLOG/1.00E0 4.9E+51 -11.92 17700.0/ PLOG/1.00E1 1.5E+48 -10.58 18800.0/ I-C4H5=>C4H4+H 1.600E+14 0.00 41.334E+03 !1989COL/SEE343-366 H+C4H4=N-C4H3+H2 5.000E+12 0.00 0.000E+00 !ANC96 H+C4H4=I-C4H3+H2 6.000E+12 0.00 0.000E+00 !ANC96 OH+C4H4=N-C4H3+H2O 3.100E+06 2.00 3.430E+03 !FRE97 OH+C4H4=I-C4H3+H2O 1.550E+06 2.00 4.300E+02 !FRE97 O+C4H4=C3H4P+CO 3.000E+13 0.00 1.808E+03 !HOM83 C2H3+C4H4=H+C6H6-1 2.800E+21 -2.44 1.472E+04 !FRE97 PLOG/2.66E-2 7.4E+14 -0.66 8420.0/ PLOG/1.20E-1 1.9E+17 -1.32 10600.0/ PLOG/1.00E0 2.8E+21 -2.44 14720.0/ !------------------------------------------------------------------------------- ! REACTIONS OF C4H5 AND 1,3-C4H6 !------------------------------------------------------------------------------- N-C4H5=I-C4H5 1.500E+67 -16.89 5.910E+04 !FRE97 PLOG/1.33E-2 2.4E+60 -16.08 47500.0/ PLOG/2.66E-2 1.3E+62 -16.38 49600.0/ PLOG/1.20E-1 4.9E+66 -17.26 55400.0/ PLOG/1.00E0 1.5E+67 -16.89 59100.0/ PLOG/1.00E1 2.0E+60 -14.46 58600.0/ H+N-C4H5=H+I-C4H5 3.100E+26 -3.30 1.742E+04 !FRE97 PLOG/2.66E-2 1.0E+36 -6.2 17486.0/ PLOG/1.20E-1 1.0E+34 -5.61 18476.0/ PLOG/1.00E0 3.1E+26 -3.3 17423.0/ C4H6=H+I-C4H5 5.700E+36 -6.27 1.124E+05 !FRE97 PLOG/2.66E-2 8.2E+51 -10.92 118409.0/ PLOG/1.20E-1 3.3E+45 -8.95 115934.0/ PLOG/1.00E0 5.7E+36 -6.27 112353.0/ C4H6=H+N-C4H5 5.300E+44 -8.62 1.236E+05 !FRE97 PLOG/2.66E-2 3.5E+61 -13.87 129677.0/ PLOG/1.20E-1 8.5E+54 -11.78 127472.0/ PLOG/1.00E0 5.3E+44 -8.62 123608.0/ H+N-C4H5=C4H4+H2 8.000E+13 0.00 0.000E+00 !TSA91 H+I-C4H5=C4H4+H2 1.000E+14 0.00 0.000E+00 !TSA91 OH+N-C4H5=C4H4+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C4H5=C4H4+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C4H5+O2=>HCO+C2H4+CO 4.160E+10 0.00 2.500E+03 !SLA92 I-C4H5+O2=CH2CO+CH2CHO 7.860E+16 -1.80 0.000E+00 !FRE97 N-C4H5+C2H2=N-C6H7 1.100E+14 -1.27 2900.0 !FRE97 PLOG/1.00E0 1.1E+14 -1.27 2900.0/ PLOG/1.00E1 5.2E+15 -1.46 4000.0/ N-C4H5+C2H2=C-C6H7 5.00E+24 -5.46 4600.0 !FRE97 PLOG/1.00E0 5.00E+24 -5.46 4600.0/ PLOG/1.00E1 7.70E+25 -5.50 5400.0/ N-C4H5+C2H2=C6H6-1+H 5.80E+08 1.02 10900.0 !FRE97 PLOG/1.33E-2 5.80E+08 1.02 10900.0/ PLOG/2.66E-2 5.80E+08 1.02 10900.0/ PLOG/1.20E-1 5.80E+08 1.02 10900.0/ PLOG/1.00E0 5.80E+08 1.02 10900.0/ PLOG/1.00E1 2.90E+04 2.24 8600.0/ N-C4H5+C2H2=A1+H 2.10E+15 -1.07 4800.0 !FRE97 PLOG/1.33E-2 2.10E+15 -1.07 4800.0/ PLOG/2.66E-2 2.10E+15 -1.07 4800.0/ PLOG/1.20E-1 2.10E+15 -1.07 4800.0/ PLOG/1.00E0 1.60E+16 -1.33 5400.0/ PLOG/1.00E1 1.60E+18 -1.88 7400.0/ H+C4H6=N-C4H5+H2 1.330E+06 2.53 1.224E+04 !FRE97 H+C4H6=I-C4H5+H2 6.650E+05 2.53 9.240E+03 OH+C4H6=N-C4H5+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C4H6=I-C4H5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 C4H6 + C2H3 = C6H8 + H 7.400E+14 -0.66 8420.0 !FRE97 PLOG/2.66E-2 7.40E+14 -0.66 8420.0/ PLOG/1.20E-1 1.70E+17 -1.32 10600.0/ PLOG/1.00E0 2.80E+21 -2.44 14720.0/ !----------------------------------------------------------------------------- !REACTIONS OF 1,2-C4H6 !----------------------------------------------------------------------------- H+C4H612=H+C4H6 2.000E+13 0.00 4.000E+03 !FRE97 H+C4H612=I-C4H5+H2 1.700E+05 2.50 2.490E+03 !FRE97 H+C4H612=CH3+C3H4 8.000E+13 0.00 1.000E+03 !FRE97 O+C4H612=CH2CO+C2H4 1.200E+08 1.65 3.270E+02 !FRE97 O+C4H612=OH+I-C4H5 1.800E+11 0.70 5.880E+03 !FRE97 OH+C4H612=I-C4H5+H2O 3.100E+06 2.00 -2.980E+02 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C5H2 AND C5H3 !----------------------------------------------------------------------------- OH+C5H2=>H+C4H2+CO 2.000E+13 0.00 0.000E+00 !FRE97 CH+C5H2=H+C6H2 5.000E+13 0.00 0.000E+00 !FRE97 C5H2+O2=H2C4O+CO 1.000E+12 0.00 0.000E+00 !FRE97 OH+C5H3=C5H2+H2O 1.000E+13 0.00 0.000E+00 !FRE97 CH+C5H3=H+H+C6H2 5.000E+13 0.00 0.000E+00 !FRE97 CH2-3+C5H3=H+C6H4-1 5.000E+13 0.00 0.000E+00 !FRE97 C5H3+O2=HCO+H2C4O 1.000E+12 0.00 0.000E+00 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C5H10 AND C5H8 !----------------------------------------------------------------------------- I-C4H7+CH3=I-A-C5H10 1.999E+13 0.00 0.000E+00 C4H7S-1+CH3=I-A-C5H10 5.000E+12 0.00 0.000E+00 I-A-C5H10+H=I-A-C5H9P+H2 1.000E+12 0.00 3.903E+03 I-A-C5H10+H=I-A-C5H9S+H2 1.000E+12 0.00 3.903E+03 I-A-C5H10+OH=I-A-C5H9P+H2O 1.000E+12 0.00 1.231E+03 I-A-C5H10+OH=I-A-C5H9S+H2O 1.000E+12 0.00 1.231E+03 I-A-C5H10+O=I-A-C5H9P+OH 1.000E+12 0.00 4.003E+03 I-A-C5H10+O=I-A-C5H9S+OH 1.000E+12 0.00 4.003E+03 I-A-C5H10+CH3=I-A-C5H9P+CH4 2.000E+11 0.00 7.290E+03 I-A-C5H10+CH3=I-A-C5H9S+CH4 2.000E+11 0.00 7.290E+03 I-A-C5H10+H=I-C4H8+CH3 3.160E+10 0.00 1.500E+03 I-A-C5H10+H=C3H6+C2H5 3.160E+10 0.00 1.500E+03 I-A-C5H9P=H+I-A-C5H8 2.000E+08 0.00 1.120E+04 I-A-C5H9S=H+I-A-C5H8 3.000E+08 0.00 1.450E+04 I-A-C5H8=C3H5-T+C2H3 1.000E+16 0.00 7.100E+04 C3H6+C2H3=H+I-A-C5H8 1.400E+12 0.00 1.000E+04 O+I-A-C5H10=CH2O+C4H8-1 2.000E+10 0.00 -1.050E+03 OH+I-A-C5H10=CH2O+C4H9-2 2.000E+10 0.00 -4.000E+03 !------------------------------------------------------------------------------ ! REACTIONS OF C5H9 DECOMPOSITION. !------------------------------------------------------------------------------ C5H9=C4H6+CH3 1.000E+13 0.00 3.500E+04 ! C5H9=H+C5H8-13 1.000E+08 0.00 1.224E+04 ! C5H9=C2H4+C3H5 1.000E+14 0.00 3.100E+04 ! !----------------------------------------------------------------------------- !REACTIONS OF C6H AND C6H2 !----------------------------------------------------------------------------- H+C6H(+M)=C6H2(+M) 1.000E+17 -1.00 0.000E+00 !FRE97 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C6H2+H=C6H3 4.300E+45 -10.15 13250.0 !FRE97 PLOG/2.66E-2 4.30E+45 -10.15 13250.0/ PLOG/1.20E-1 2.60E+46 -10.15 15500.0/ PLOG/1.00E0 1.10E+30 -4.92 10800.0/ O+C6H=C2O+C4H 5.000E+13 0.00 0.000E+00 !FRE97 C6H+H2=H+C6H2 4.900E+05 2.50 5.600E+02 !FRE97 O+C6H2=C5H2+CO 2.700E+13 0.00 1.720E+03 !FRE97 OH+C6H2=>C2H+C2O+C2H2 6.600E+12 0.00 -4.100E+02 !FRE97 OH+C6H2=C6H+H2O 3.370E+07 2.00 1.400E+04 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H3 AND C6H4 !----------------------------------------------------------------------------- C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 !RRKM FRE97 PLOG/2.66E-2 2.40E+19 -1.60 2800.0/ PLOG/1.20E-1 3.70E+22 -2.50 5140.0/ PLOG/1.00E0 2.80E+23 -2.55 10780.0/ C6H3 + H = C6H4-1 4.20E+44 -10.27 7890.0 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890.0/ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+C6H3=C6H2+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H3=C6H2+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C6H3+O2=>HCCO+C3H2+CO 5.000E+11 0.00 0.000E+00 !FRE97 C6H4-1 + H = N-C6H5 1.600E+44 -10.05 18400.0 !FRE97 PLOG/1.33E-2 1.60E+44 -10.05 18400.0/ PLOG/2.66E-2 3.30E+44 -10.04 18800.0/ PLOG/1.20E-1 2.60E+43 -9.53 18100.0/ PLOG/1.00E0 5.90E+39 -8.25 15600.0/ PLOG/1.00E1 9.50E+23 -3.54 5300.0/ C6H4-1 + H = A1- 4.40E+74 -19.09 25800.0 !FRE97 PLOG/1.33E-2 4.40E+74 -19.09 25800.0/ PLOG/2.66E-2 3.60E+77 -20.09 28100.0/ PLOG/1.20E-1 4.70E+78 -20.10 29500.0/ PLOG/1.00E0 1.70E+78 -19.72 31400.0/ PLOG/1.00E1 3.90E+69 -16.63 34100.0/ C6H4-1 + H = C-C6H4 + H 8.70E+45 -9.61 22300.0 !FRE97 PLOG/1.33E-2 8.70E+45 -9.61 22300.0/ PLOG/2.66E-2 2.20E+47 -9.98 24000.0/ PLOG/1.20E-1 9.70E+48 -10.37 27000.0/ PLOG/1.00E0 1.40E+54 -11.70 34500.0/ PLOG/1.00E1 5.70E+55 -11.98 41900.0/ H+C6H4-1=C6H3+H2 6.650E+06 2.53 9.240E+03 !FRE97 OH+C6H4-1=C6H3+H2O 3.100E+06 2.00 4.300E+02 !FRE97 C-C6H4 + H = A1- 2.30E+79 -19.51 36800.0 !FRE97 PLOG/1.33E-2 2.3E+79 -19.51 36800.0/ PLOG/2.66E-2 1.2E+77 -18.77 36300.0/ PLOG/1.20E-1 1.0E+71 -16.88 34200.0/ PLOG/1.00E0 2.4E+60 -13.66 29500.0/ PLOG/1.00E1 1.5E+47 -9.74 22900.0/ !----------------------------------------------------------------------------- !REACTIONS OF C6H5 AND C6H6 !----------------------------------------------------------------------------- N-C6H5 = A1- 3.7E+63 -16.49 36100.0 !FRE97 PLOG/1.33E-2 3.7E+63 -16.49 36100.0/ PLOG/2.66E-2 1.3E+62 -15.94 35800.0/ PLOG/1.20E-1 1.3E+59 -14.78 35600.0/ PLOG/1.00E0 5.1E+54 -13.11 35700.0/ PLOG/1.00E1 3.5E+46 -10.44 33600.0/ N-C6H5 = C-C6H4 + H 1.6E+65 -16.00 58400.0 !FRE97 PLOG/1.33E-2 1.6E+65 -16.00 58400.0/ PLOG/2.66E-2 2.7E+65 -15.93 59700.0/ PLOG/1.20E-1 1.5E+64 -15.32 61500.0/ PLOG/1.00E0 1.3E+59 -13.56 62000.0/ PLOG/1.00E1 1.1E+50 -10.69 60900.0/ N-C6H5 + H = I-C6H5 + H 2.40E+11 0.79 2410.0 !FRE97 PLOG/2.66E-2 2.40E+11 0.79 2410.0/ PLOG/1.20E-1 9.20E+11 0.63 2990.0/ PLOG/1.00E0 2.50E+20 -1.67 10800.0/ N-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 !FRE97 PLOG/2.66E-2 1.60E+19 -1.60 2220.0/ PLOG/1.20E-1 1.30E+20 -1.85 2960.0/ PLOG/1.00E0 6.30E+25 -3.34 10014.0/ I-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 !FRE97 PLOG/2.66E-2 2.40E+19 -1.60 2800.0/ PLOG/1.20E-1 3.70E+22 -2.50 5140.0/ PLOG/1.00E0 2.80E+23 -2.55 10780.0/ N-C6H5 + H = C6H6-1 1.10E+42 -9.65 7000.0 !FRE97 PLOG/2.66E-2 1.10E+42 -9.65 7000.0/ PLOG/1.20E-1 1.10E+42 -9.65 7000.0/ PLOG/1.00E0 2.00E+47 -10.26 13070.0/ I-C6H5 + H = C6H6-1 4.20E+44 -10.27 7890.0 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890./ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+N-C6H5=C6H4-1+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C6H5=C6H4-1+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C6H5=C6H4-1+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C6H5=C6H4-1+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C6H5+O2=>HCO+C4H4+CO 4.160E+10 0.00 2.500E+03 !FRE97 I-C6H5+O2=>C2H+CH2CO+CH2CO 7.860E+16 -1.80 0.000E+00 !FRE97 !LOW PRESSURE ! C6H6-1 + H + M = N-C6H7 + M 2.90E+17 -0.52 1000.0 !FRE97 ! PLOG/1.33E-2 2.90E+17 -0.52 1000.0/ ! PLOG/2.66E-2 2.90E+17 -0.52 1000.0/ ! PLOG/1.20E-1 2.90E+17 -0.52 1000.0/ !HIGH PRESSURE C6H6-1 + H = N-C6H7 1.50E+16 -1.69 1600.0 !FRE97 PLOG/1.00E0 1.50E+16 -1.69 1600.0/ PLOG/1.00E1 2.20E+18 -2.01 3200.0/ !LOW PRESSURE ! C6H6-1 + H + M = C-C6H7 + M 1.70E+28 -4.72 2800.0 !FRE97 ! PLOG/1.33E-2 1.70E+28 -4.72 2800.0/ ! PLOG/2.66E-2 1.70E+28 -4.72 2800.0/ ! PLOG/1.20E-1 1.70E+28 -4.72 2800.0/ !HIGH PRESSURE C6H6-1 + H = C-C6H7 4.70E+27 -6.11 3800.0 !FRE97 PLOG/1.00E0 4.70E+27 -6.11 3800.0/ PLOG/1.00E1 5.01E+28 -6.10 4800.0/ C6H6-1 + H = A1 + H 8.70E+16 -1.34 3500.0 !FRE97 PLOG/1.33E-2 8.70E+16 -1.34 3500.0/ PLOG/2.66E-2 8.70E+16 -1.34 3500.0/ PLOG/1.20E-1 8.70E+16 -1.34 3500.0/ PLOG/1.00E0 2.00E+18 -1.73 4500.0/ PLOG/1.00E1 3.70E+20 -2.35 6800.0/ H+C6H6-1=N-C6H5+H2 6.650E+05 2.53 1.224E+04 !FRE97 H+C6H6-1=I-C6H5+H2 3.330E+05 2.53 9.240E+03 !FRE97 OH+C6H6-1=N-C6H5+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H6-1=I-C6H5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H7 AND C6H8 !----------------------------------------------------------------------------- N-C6H7 = C-C6H7 2.400E+23 -6.94 3200.0 !FRE97 PLOG/1.33E-2 2.40E+23 -6.94 3200.0/ PLOG/2.66E-2 4.10E+24 -7.11 3900.0/ PLOG/1.20E-1 3.60E+27 -7.54 5800.0/ PLOG/1.00E0 1.20E+31 -7.95 8900.0/ PLOG/1.00E1 9.40E+30 -7.30 10800.0/ N-C6H7 = A1 + H 5.900E+20 -3.98 10500.0 !FRE97 PLOG/1.33E-2 5.90E+20 -3.98 10500.0/ PLOG/2.66E-2 8.40E+21 -4.22 11300.0/ PLOG/1.20E-1 8.80E+24 -4.86 13400.0/ PLOG/1.00E0 3.20E+26 -4.99 15500.0/ PLOG/1.00E1 5.30E+25 -4.42 17300.0/ N-C6H7 + H = I-C6H7 + H 4.000E+41 -8.09 19200.0 !FRE97 PLOG/1.33E-2 4.00E+41 -8.09 19200.0/ PLOG/2.66E-2 1.60E+42 -8.18 21800.0/ PLOG/1.20E-1 2.40E+49 -10.72 15100.0/ I-C6H7 + H = C6H8 1.200E+60 -13.86 21000.0 !FRE97 PLOG/1.33E-2 1.20E+60 -13.86 21000.0/ PLOG/2.66E-2 1.40E+55 -12.32 19300.0/ PLOG/1.20E-1 1.80E+39 -7.62 11000.0/ N-C6H7 + H = C6H8 8.700E+69 -17.01 24000.0 !FRE97 PLOG/1.33E-2 8.70E+69 -17.01 24000.0/ PLOG/2.66E-2 6.70E+65 -15.64 23200.0/ PLOG/1.20E-1 5.60E+48 -10.54 14700.0/ H+N-C6H7=C6H6-1+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C6H7=C6H6-1+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C6H7=C6H6-1+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C6H7=C6H6-1+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C6H7+O2=>HCO+C4H6+CO 4.160E+10 0.00 2.500E+03 !FRE97 I-C6H7+O2=>CH2CO+CH2CO+C2H3 7.860E+16 -1.80 0.000E+00 !FRE97 H+C6H8=N-C6H7+H2 1.330E+06 2.53 1.224E+04 !FRE97 H+C6H8=I-C6H7+H2 6.650E+05 2.53 9.240E+03 !FRE97 OH+C6H8=N-C6H7+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H8=I-C6H7+H2O 3.100E+06 2.00 4.300E+02 !FRE97 H+C6H9-2=C6H8+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-2=C6H8+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H9-1=C6H8+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-1=C6H8+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H10=C6H9-2+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10=C6H9-2+H2O 1.200E+07 2.00 3.430E+03 !FRE97 H+C6H10=C6H9-1+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10=C6H9-1+H2O 1.200E+07 2.00 3.430E+03 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF BENZENE AND PHENYL !----------------------------------------------------------------------------- A1+H=C-C6H7 3.20E+51 -12.57 13500.0 !FRE97 PLOG/1.33E-2 3.20E+51 -12.57 13500.0/ PLOG/2.66E-2 1.70E+52 -12.54 15000.0/ PLOG/1.20E-1 1.40E+51 -11.90 16100.0/ H+A1=A1-+H2 4.000E+12 0.00 7.887E+03!NIC84 OH+A1=A1-+H2O 1.600E+08 1.42 1.450E+03 !FRE97 H+A1-(+M)=A1(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !----------------------------------------------------------------------------- !FORMATION AND REACTIONS OF A1C2H !----------------------------------------------------------------------------- N-C4H3 + C4H2 = A1C2H- 1.40E+67 -17.42 23000.0 !FRE97 PLOG/1.33E-2 1.40E+67 -17.42 23000.0/ PLOG/2.66E-2 2.30E+68 -17.65 24400.0/ PLOG/1.20E-1 9.80E+68 -17.58 26500.0/ PLOG/1.00E0 9.60E+70 -17.77 31300.0/ PLOG/1.00E1 1.90E+63 -15.25 30600.0/ C2H+A1=H+A1C2H 5.000E+13 0.00 0.000E+00 !FRE97 A1- + C2H2 = N-A1C2H2 4.00E+39 -8.94 12000.0 !FRE97 PLOG/1.33E-2 4.00E+39 -8.94 12000.0/ PLOG/2.66E-2 7.70E+40 -9.19 13400.0/ PLOG/1.20E-1 9.90E+41 -9.26 15700.0/ PLOG/1.00E0 7.00E+38 -8.02 16400.0/ PLOG/1.00E1 7.90E+29 -5.15 13700.0/ A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200.0 !FRE97 PLOG/1.33E-2 5.60E+24 -3.38 15200.0/ PLOG/2.66E-2 7.50E+26 -3.96 17100.0/ PLOG/1.20E-1 9.90E+30 -5.07 21100.0/ PLOG/1.00E0 3.30E+33 -5.70 25500.0/ PLOG/1.00E1 2.50E+29 -4.43 26400.0/ A1C2H + H = N-A1C2H2 4.70E+54 -13.06 16778.0 !!FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ A1C2H + H = I-A1C2H2 4.70E+54 -13.06 16778.0 !FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ H+A1C2H=A1C2H*+H2 2.500E+14 0.00 1.600E+04 !FRE97 H+A1C2H=A1C2H-+H2 2.500E+14 0.00 1.600E+04 !FRE97 OH+A1C2H=A1C2H*+H2O 1.600E+08 1.42 1.450E+03 !FRE97 OH+A1C2H=A1C2H-+H2O 1.600E+08 1.42 1.450E+03 !FRE97 H+A1C2H-(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03/ TROE / 1.000 1.000E-01 5.849E+02/ CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+A1C2H*(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !----------------------------------------------------------------------------- !BENZOL TOLUOL CHEMIE !S.S. AHMED, F. MAUß, T. ZEUCH, Z. PHYS. CHEM. 223 (2009) 551-563. !----------------------------------------------------------------------------- A1CH3=CH3+A1- 1.500E+13 0.00 7.260E+04 REV / 1.243E+02 2.30 -3.141E+04 / O2+A1CH3=HO2+A1CH2 1.500E+14 0.00 4.140E+04 REV / 1.681E+13 -0.26 -1.141E+02 / OH+A1CH3=H2O+A1CH2 1.100E+13 0.00 2.583E+03 REV / 5.527E+12 -0.10 3.078E+04 / H+A1CH3=H2+A1CH2 7.000E+13 0.00 8.235E+03 REV / 6.852E+11 0.22 2.049E+04 / H+A1CH3=CH3+A1 1.200E+13 0.00 5.148E+03 REV / 2.971E+07 1.37 1.344E+04 / O+A1CH3=H+OC7H7 7.300E+12 0.00 3.418E+03 REV / 3.660E+16 -0.78 1.792E+04 / CH3+A1CH3=CH4+A1CH2 5.160E+11 0.00 9.500E+03 REV / 5.622E+13 -0.60 2.474E+04 / A1-+A1CH3=A1+A1CH2 2.100E+12 0.00 4.400E+03 REV / 1.623E+15 -0.76 2.475E+04 / C6H5OH+A1CH2=C6H5O+A1CH3 1.050E+11 0.00 9.500E+03 REV / 1.384E+11 0.31 1.453E+04 / HOC7H7+A1CH2=OC7H7+A1CH3 1.050E+11 0.00 9.500E+03 REV / 1.250E+11 0.58 1.252E+04 / O+A1CH2=H+A1CHO 2.500E+14 0.00 0.000E+00 REV / 1.754E+15 0.02 6.560E+04 / O+A1CH2=CH2O+A1- 8.000E+13 0.00 0.000E+00 REV / 5.284E+07 1.80 5.853E+04 / HO2+A1CH2=H+OH+A1CHO 2.500E+14 0.00 0.000E+00 REV / 3.133E+11 0.86 -2.023E+03 / HO2+A1CH2=OH+CH2O+A1- 8.000E+13 0.00 0.000E+00 REV / 3.022E+03 2.64 -9.089E+03 / A1CH2+A1CH2=TOLA2 2.100E+11 0.40 0.000E+00 REV / 7.145E+16 -0.21 6.610E+04 / OH+A1CH2=A1CH2OH 6.000E+13 0.00 0.000E+00 REV / 2.095E+23 -1.48 8.591E+04 / O2+A1CH2OH=H+HO2+A1CHO 2.000E+14 0.00 4.140E+04 REV / 2.914E+07 1.07 -3.093E+04 / OH+A1CH2OH=H+H2O+A1CHO 8.430E+12 0.00 2.583E+03 REV / 4.809E+06 1.23 -3.419E+01 / H+A1CH2OH=H+H2+A1CHO 8.000E+13 0.00 8.235E+03 REV / 7.128E+05 1.55 -1.033E+04 / H+A1CH2OH=CH2OH+A1 1.200E+13 0.00 5.148E+03 REV / 1.202E+04 1.90 1.635E+04 / A1CH2+A1CH2OH=H+A1CHO+A1CH3 1.200E+13 0.00 5.148E+03 REV / 1.561E+07 1.33 -2.567E+04 / A1-+A1CH2OH=H+A1+A1CHO 1.400E+12 0.00 4.400E+03 REV / 1.407E+09 0.57 -6.071E+03 / O2+A1CHO=HO2+A1CO 1.020E+13 0.00 3.895E+04 REV / 6.158E+08 0.84 7.642E+02 / OH+A1CHO=H2O+A1CO 1.710E+09 1.18 -4.470E+02 REV / 4.042E+05 2.19 3.108E+04 / H+A1CHO=H2+A1CO 5.000E+13 0.00 4.928E+03 REV / 1.846E+08 1.32 2.051E+04 / H+A1CHO=HCO+A1 1.200E+13 0.00 5.148E+03 REV / 2.924E+06 1.64 1.829E+04 / O+A1CHO=OH+A1CO 9.040E+12 0.00 3.080E+03 REV / 2.351E+07 1.27 1.692E+04 / A1CHO+A1CH2=A1CO+A1CH3 2.770E+03 2.81 5.773E+03 REV / 1.493E+00 3.91 9.101E+03 / CH3+A1CHO=CH4+A1CO 2.770E+03 2.81 5.773E+03 REV / 2.656E+00 3.32 2.434E+04 / A1-+A1CHO=A1+A1CO 7.010E+11 0.00 4.400E+03 REV / 2.919E+11 3.15 2.808E+04 / H+OC7H7=HOC7H7 2.500E+14 0.00 0.000E+00 REV / 8.121E+16 -0.74 8.893E+04 / OC7H7=H+A1+CO 1.510E+11 0.00 4.390E+04 REV / 3.487E-03 3.22 -1.099E+02 / OH+HOC7H7=H2O+OC7H7 6.000E+12 0.00 0.000E+00 REV / 3.132E+12 0.48 3.123E+04 / H+HOC7H7=H2+OC7H7 1.150E+14 0.00 1.240E+04 REV / 9.376E+11 0.80 2.768E+04 / H+HOC7H7=OH+A1CH3 2.210E+13 0.00 7.910E+03 REV / 2.532E+07 1.52 6.946E+03 / H+HOC7H7=CH3+C6H5OH 1.200E+13 0.00 5.148E+03 REV / 9.758E+04 1.95 1.186E+04 / A1CO=A1-+CO 3.980E+14 0.00 2.940E+04 REV / 1.952E+06 1.91 2.565E+03 / C3H3+C4H612=H+A1CH3 5.500E+12 0.000 3.700E+03 REV / 6.666E+22 -1.237 4.675E+04 / C3H4P+N-C4H5=H+A1CH3 1.160E+12 0.000 3.700E+03 REV / 5.815E+21 -0.899 7.259E+04 / H+A1CH2=A1CH3 1.800E+14 0.000 0.000E+00 REV / 6.958E+16 -0.168 9.195E+04 / OH+A1=H+C6H5OH 5.000E+13 0.00 1.060E+04 REV / 7.454E+16 -0.94 9.979E+03 / O+A1=H+C6H5O 1.000E+14 0.00 4.530E+03 REV / 3.647E+14 -0.47 1.945E+04 / A1-+O2=O+C6H5O 8.400E+12 0.00 7.470E+03 C6H5O=C5H5+CO 3.510E+11 0.00 4.390E+04 REV / 3.616E+00 2.09 1.584E+04 / H+C6H5O=C5H6+CO 8.000E+12 0.00 0.000E+00 REV / 6.138E+06 1.50 5.745E+04 / O+C6H5O=>HCO+C2H2+C2H2+CO 6.000E+12 0.00 0.000E+00 H+C6H5O(+M)=C6H5OH(+M) 2.500E+14 0.00 0.000E+00 LOW / 1.000E+94 -21.84 1.388E+04 / TROE / 0.043 3.042E+02 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+C6H5OH=C6H5O+H2 1.150E+14 0.00 1.240E+04 REV / 1.038E+12 0.53 2.969E+04 / O+C6H5OH=OH+C6H5O 2.800E+13 0.00 7.352E+03 REV / 1.781E+11 0.47 2.290E+04 / OH+C6H5OH=C6H5O+H2O 1.200E+13 0.00 0.000E+00 REV / 6.937E+12 0.21 3.324E+04 / H+C5H5(+M)=C5H6(+M) 2.000E+14 0.00 0.000E+00 LOW / 4.400E+80 -18.28 1.299E+04 / TROE / 0.068 4.007E+02 4.136E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+C5H5=N-C4H5+CO 2.000E+14 0.00 0.000E+00 HO2+C5H5=OH+C5H5O 3.000E+13 0.000 0.000E+00 REV /5.806E+15 -0.524 3.734E+04 / C5H5+OH=C5H4OH+H 4.000E+12 0.000 0.000E+03 H+C5H6=C5H5+H2 1.200E+08 1.770 3.000E+03 REV /5.525E+04 2.412 2.170E+04 / O+C5H6=OH+C5H5 1.800E+13 0.000 3.080E+03 REV /3.185E+09 0.585 2.004E+04 / OH+C5H6=C5H5+H2O 3.430E+09 1.180 -4.470E+02 REV /5.515E+07 1.502 3.420E+04 / C5H5O=N-C4H5+CO 2.500E+11 0.000 4.390E+04 REV /8.236E-02 2.128 7.851E+02 / H+C5H5O=CH2O+C2H2+C2H2 3.000E+14 0.000 0.000E+00 REV /6.854E-04 3.555 -1.219E+04 / O+C5H5O=N-C4H5+CO2 6.000E+13 0.000 0.000E+00 !----------------------------------------------------------------------------- !C5H4OH / C5H40 !----------------------------------------------------------------------------- C5H4OH=H+C5H4O 2.100E+13 0.00 4.800E+04 H+C5H4OH=CH2O+C2H2+C2H2 3.000E+13 0.00 0.000E+00 O+C5H4OH=N-C4H5+CO2 3.000E+13 0.00 0.000E+00 C5H4O=C2H2+C2H2+CO 1.000E+15 0.00 7.800E+04 O+C5H4O=C2H2+C2H2+CO2 3.000E+13 0.00 0.000E+00 !--------------------------------------------------------------------------------------- !REACTION COEFFICIENTS FOR C7H7-A1M1* AND C7H7O-A1M1O3 WERE TAKEN FROM: !F. BATTIN-LECLERC, R. BOUNACEUR, N. BELMEKKI, P. A. GLAUDE,2005, INT. JOURNAL OF CHEM. KINETICS, 38, 284-302 !---------------------------------------------------------------------------------------- A1CH3+C7H7-A1M1*=A1CH2+A1CH3 7.900E13 0.00 1.20E3 A1CH3+H=C7H7-A1M1*+H2 6.000E08 1.00 16.8E3 A1CH3+O=C7H7-A1M1*+OH 2.000E13 0.00 14.7E3 A1CH3+HO2=C7H7-A1M1*+H2O2 5.500E12 0.00 28.9E3 A1CH3+CH3=C7H7-A1M1*+CH4 2.000E12 0.00 15.0E3 C7H7-A1M1*+O=C7H7O-A1M1O3 1.000E14 0.00 0.00E3 C7H7-A1M1*+OH=C7H8O-A1M1OH3 1.000E13 0.00 0.00E3 C7H7-A1M1*+H=A1CH2+H 1.000E13 0.00 0.00E3 A1CH3+O=C7H7O-A1M1O3+H 1.700E13 0.00 3.60E3 A1CH3+C7H7O-A1M1O3=A1CH2+C7H8O-A1M1OH3 1.600E11 0.00 15.1E3 C7H7-A1M1*+O2=C7H7O-A1M1O3+O 2.600E13 0.00 6.10E3 C7H7-A1M1*+HO2=C7H7O-A1M1O3+OH 5.000E12 0.00 0.00E3 C7H7O-A1M1O3=>H+A1+CO 3.000E11 0.00 43.8E3 C7H7O-A1M1O3=>C2H2+C4H4+H+CO 3.000E11 0.00 43.8E3 C7H7O-A1M1O3=>C3H3+C3H4+CO 1.500E11 0.00 43.8E3 C7H7O-A1M1O3+H=C7H8O-A1M1OH3 1.000E14 0.00 0.00E3 A1CHO+C7H7O-A1M1O3=A1CO+C7H8O-A1M1OH3 1.300E11 0.00 11.5E3 A1CH3+OH=C7H8O-A1M1OH3+H 1.300E13 0.00 10.6E3 !------------------------------------------------------------------------------ !REACTIONS OF I-C4H10 (ISO-BUTANE) FROM CURRAN (IC8_2E) !H.J. CURRAN, P. GAFFURI, W.J. PITZ, C.K. WESTBROOK, COMBUST. FLAME 129 (2002) 253-280. !------------------------------------------------------------------------------ I-C4H10=CH3+I-C3H7 3.640E+87 -20.20 1.304E+05 !CURRAN02 I-C4H10=T-C4H9+H 2.510E+98 -23.81 1.453E+05 !CURRAN02 I-C4H10=I-C4H9+H 9.850E+95 -23.11 1.476E+05 !CURRAN02 I-C4H10+H=T-C4H9+H2 1.260E+14 0.00 7.300E+03 !CURRAN02 I-C4H10+H=I-C4H9+H2 1.000E+14 0.00 8.400E+03 !CURRAN02 I-C4H10+CH3=T-C4H9+CH4 1.000E+11 0.00 7.900E+03 !CURRAN02 I-C4H10+CH3=I-C4H9+CH4 8.200E+12 0.00 1.420E+04 !CURRAN02 I-C4H10+OH=T-C4H9+H2O 5.730E+10 0.51 6.300E+01 !CURRAN02 I-C4H10+OH=I-C4H9+H2O 2.290E+08 1.53 7.760E+02 !CURRAN02 I-C4H10+C2H5=I-C4H9+C2H6 1.510E+12 0.00 1.040E+04 !CURRAN02 I-C4H10+C2H5=T-C4H9+C2H6 1.000E+11 0.00 7.900E+03 !CURRAN02 I-C4H10+HO2=I-C4H9+H2O2 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+HO2=T-C4H9+H2O2 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+O=T-C4H9+OH 1.100E+13 0.00 3.280E+03 !CURRAN02 I-C4H10+O=I-C4H9+OH 3.200E+13 0.00 5.760E+03 !CURRAN02 I-C4H10+CH3O=I-C4H9+CH3OH 4.800E+11 0.00 7.000E+03 !CURRAN02 I-C4H10+CH3O=T-C4H9+CH3OH 1.900E+10 0.00 2.800E+03 !CURRAN02 I-C4H10+O2=I-C4H9+HO2 1.800E+14 0.00 4.600E+04 !CURRAN02 I-C4H10+O2=T-C4H9+HO2 2.040E+13 0.00 4.135E+04 !CURRAN02 I-C4H10+I-C4H9=T-C4H9+I-C4H10 2.500E+10 0.00 7.900E+03 !CURRAN02 I-C4H10+CH3O2=I-C4H9+CH3O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+CH3CO3=I-C4H9+CH3CO3H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+I-C3H7O2=I-C4H9+I-C3H7O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+I-C4H9O2=I-C4H9+I-C4H9O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+T-C4H9O2=I-C4H9+T-C4H9O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+CH3O2=T-C4H9+CH3O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+CH3CO3=T-C4H9+CH3CO3H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+I-C3H7O2=T-C4H9+I-C3H7O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+I-C4H9O2=T-C4H9+I-C4H9O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+T-C4H9O2=T-C4H9+T-C4H9O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H9=C3H6+CH3 9.504E+11 0.773 3.070E+04 !YASUNAGA11 REV/ 1.890E+03 2.670 6.850E+03 / I-C4H9=I-C4H8+H 1.00E+09 0.00 1.12E+04 !VALUE TAKEN FROM RANZI CLASS 3 I-C4H9+O2=I-C4H8+HO2 1.500E-19 0.00 2.000E+03 !CURRAN02 I-C4H9+HO2=I-C4H9O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+I-C4H9=CH3O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H9O=CH2O+I-C3H7 2.000E+14 0.00 1.750E+04 !CURRAN02 I-C4H9O+O2=I-C3H7CHO+HO2 1.930E+11 0.00 1.660E+03 !CURRAN02 I-C4H9O=I-C3H7CHO+H 4.000E+14 0.00 2.150E+04 !CURRAN02 I-C4H9O+HO2=I-C3H7CHO+H2O2 1.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H9O+OH=I-C3H7CHO+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 I-C4H9O+CH3=I-C3H7CHO+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 I-C4H9O+O=I-C3H7CHO+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H9O+H=I-C3H7CHO+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9O2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H9O2+C3H6=I-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 !CURRAN02 I-C4H9O2+I-C4H8=I-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-2=I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-1=I-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-1=I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+CH3CHO=I-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 I-C4H9O2+C2H3CHO=I-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 I-C4H9O2+HO2=I-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 I-C4H9O2+H2O2=I-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 !CURRAN02 I-C4H9O2+CH2O=I-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 !CURRAN02 I-C4H9O2+CH3O2=I-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+CH3CO3=I-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+I-C4H9O2=O2+I-C4H9O+I-C4H9O 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+T-C4H9O2=I-C4H9O+T-C4H9O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+HO2=I-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+CH3=I-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+C2H5=I-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+I-C4H9=I-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+T-C4H9=I-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+C3H5=I-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+I-C4H7=I-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2=I-C4H8O2H-I 7.500E+10 0.00 2.440E+04 !CURRAN02 I-C4H9O2=I-C4H8O2H-T 1.000E+11 0.00 2.410E+04 !CURRAN02 I-C4H9O2+C2H4=I-C4H9O2H+C2H3 2.000E+11 0.00 6.000E+03 !CURRAN02 I-C4H9O2+CH4=I-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 !CURRAN02 I-C4H9O2+H2=H+I-C4H9O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 I-C4H9O2+C2H6=I-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 !CURRAN02 I-C4H9O2+C3H8=I-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 !CURRAN02 I-C4H9O2+C3H8=I-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 !CURRAN02 I-C4H9O2+CH3OH=I-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 !CURRAN02 I-C4H9O2+C4H10=I-C4H9O2H+C4H9-2 1.120E+13 0.00 1.770E+04 !CURRAN02 I-C4H9O2=I-C4H9+O2 1.260E+20 -1.61 3.567E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9O2H FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H9O2H=I-C4H9O+OH 1.500E+16 0.00 4.250E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H8O2H-I FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H8O2H-I=CC4H8O+OH 5.000E+10 0.00 1.525E+04 !CURRAN02 I-C4H8O2H-I=OH+CH2O+C3H6 8.451E+15 -0.68 2.917E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF CC4H8O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CC4H8O+OH=CH2O+C3H5+H2O 5.000E+12 0.00 0.000E+00 !CURRAN02 CC4H8O+H=CH2O+C3H5+H2 3.510E+07 2.00 5.000E+03 !CURRAN02 CC4H8O+O=CH2O+C3H5+OH 1.124E+14 0.00 5.200E+03 !CURRAN02 CC4H8O+HO2=CH2O+C3H5+H2O2 1.000E+13 0.00 1.500E+04 !CURRAN02 CC4H8O+CH3O2=CH2O+C3H5+CH3O2H 1.000E+13 0.00 1.900E+04 !CURRAN02 CC4H8O+CH3=CH2O+C3H5+CH4 2.000E+11 0.00 1.000E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H8O2H-T FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H8O2H-T=I-C4H8+HO2 1.018E+16 -1.15 1.882E+04 !CURRAN02 I-C4H8O2H-T=I-C4H8O+OH 4.000E+11 0.00 2.200E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H8 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H8=C3H5-T+CH3 3.300E+21 -1.2 97720.0 !(C3H6=>C2H3+CH3)/DAGAUT_1998 I-C4H8=I-C4H7+H 3.070E+55 -11.49 1.143E+05 !CURRAN02 I-C4H8+H=I-C4H7+H2 3.400E+05 2.50 2.492E+03 !CURRAN02 I-C4H8+O=I-C4H7+OH 1.206E+11 0.70 7.633E+03 !CURRAN02 I-C4H8+OH=I-C4H7+H2O 5.200E+06 2.00 -2.980E+02 !CURRAN02 I-C4H8+CH3=I-C4H7+CH4 4.420E+00 3.50 5.675E+03 !CURRAN02 I-C4H8+HO2=I-C4H7+H2O2 1.928E+04 2.60 1.391E+04 !CURRAN02 I-C4H8+O2=I-C4H7+HO2 1.444E+13 0.00 38530.0 !DAGAUT COEFFICIENT I-C4H8+C3H5=I-C4H7+C3H6 7.940E+11 0.00 2.050E+04 !CURRAN02 I-C4H8+C3H5-T=I-C4H7+C3H6 7.940E+11 0.00 2.050E+04 !CURRAN02 I-C4H8+CH3O2=I-C4H7+CH3O2H 1.928E+04 2.60 1.391E+04 !CURRAN02 I-C4H8+O=CH2CO+CH3+CH3 3.330E+07 1.76 7.600E+01 !CURRAN02 I-C4H8+O=I-C3H7+HCO 1.580E+07 1.76 -1.216E+03 !CURRAN02 I-C4H7O+I-C4H8=I-C4H7OH+I-C4H7 2.700E+11 0.00 4.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H8O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H8O=I-C3H7CHO 4.180E+13 0.00 5.272E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H7=C3H4+CH3 1.230E+47 -9.74 7.426E+04 !CURRAN02 I-C4H7+O=I-C3H5CHO+H 6.030E+13 0.00 0.000E+00 !CURRAN02 I-C4H7+CH3O2=CH3O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H7+HO2=I-C4H7O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H7+O2=I-C3H5CHO+OH 2.470E+13 -0.45 2.302E+04 !CURRAN02 I-C4H7+O2=CH3COCH2+CH2O 7.140E+15 -1.21 2.105E+04 !CURRAN02 I-C4H7+O2=C3H4+CH2O+OH 7.290E+29 -5.71 2.145E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H7O=C3H5-T+CH2O 1.013E+18 -1.45 3.084E+04 !CURRAN02 I-C4H7O=C3H5+CH2O 1.013E+18 -1.45 3.084E+04 !CURRAN02 I-C4H7O+H2=I-C4H7OH+H 9.050E+06 2.00 1.783E+04 !CURRAN02 I-C4H7O+CH2O=I-C4H7OH+HCO 1.150E+11 0.00 1.280E+03 !CURRAN02 I-C4H7O+O2=I-C3H5CHO+HO2 3.000E+10 0.00 1.649E+03 !CURRAN02 I-C4H7O+HO2=I-C3H5CHO+H2O2 3.000E+11 0.00 0.000E+00 !CURRAN02 I-C4H7O+CH3=I-C3H5CHO+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O+O=I-C3H5CHO+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H7O+OH=I-C3H5CHO+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O+H=I-C3H5CHO+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O=I-C4H6OH 1.391E+11 0.00 1.560E+04 !CURRAN02 I-C4H7O=I-C3H5CHO+H 5.000E+13 0.00 2.910E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7OH FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H7OH=I-C4H7O+H 5.969E+16 -0.56 1.059E+05 !CURRAN02 I-C4H7OH=I-C4H7+OH 7.310E+16 -0.41 7.970E+04 !CURRAN02 I-C4H7OH=I-C4H6OH+H 4.902E+16 -0.40 8.985E+04 !CURRAN02 I-C4H7OH+HO2=I-C4H6OH+H2O2 7.922E+02 2.98 1.230E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7CO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C4H7CO=I-C4H7+CO 1.109E+17 -1.30 1.223E+04 !CURRAN02 I-C4H7CO=C3H5-T+CH2CO 1.814E+16 -0.96 4.726E+04 !CURRAN02 I-C4H7CO=C3H5+CH2CO 1.814E+16 -0.96 4.726E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H7O2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C2H4+I-C3H7O2=C2H3+I-C3H7O2H 1.130E+13 0.00 3.043E+04 !CURRAN02 CH3OH+I-C3H7O2=CH2OH+I-C3H7O2H 6.300E+12 0.00 1.936E+04 !CURRAN02 C2H3CHO+I-C3H7O2=C2H3CO+I-C3H7O2H 2.800E+12 0.00 1.360E+04 !CURRAN02 CH4+I-C3H7O2=CH3+I-C3H7O2H 1.120E+13 0.00 2.464E+04 !CURRAN02 H2+I-C3H7O2=H+I-C3H7O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 C3H6+I-C3H7O2=C3H5+I-C3H7O2H 3.240E+11 0.00 1.490E+04 !CURRAN02 I-C3H7O2=I-C3H7+O2 2.803E+17 -0.62 3.604E+04 !CURRAN02 I-C3H7O2+I-C4H8=I-C3H7O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 C4H8-2+I-C3H7O2=C4H7S-1+I-C3H7O2H 3.200E+12 0.00 1.490E+04 !CURRAN02 C4H8-1+I-C3H7O2=C4H7P-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 !CURRAN02 C4H8-1+I-C3H7O2=C4H7S-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H7CHO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H7CHO=I-C3H7+HCO 1.129E+17 -0.03 7.976E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H5CHO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H5CHO+OH=I-C3H5CO+H2O 2.690E+10 0.76 -3.400E+02 !CURRAN02 I-C3H5CHO+HO2=I-C3H5CO+H2O2 1.000E+12 0.00 1.192E+04 !CURRAN02 I-C3H5CHO+CH3=I-C3H5CO+CH4 3.980E+12 0.00 8.700E+03 !CURRAN02 I-C3H5CHO+O=I-C3H5CO+OH 7.180E+12 0.00 1.389E+03 !CURRAN02 I-C3H5CHO+O2=I-C3H5CO+HO2 2.000E+13 0.00 4.070E+04 !CURRAN02 I-C3H5CHO+H=I-C3H5CO+H2 2.600E+12 0.00 2.600E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H5CO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H5CO=C3H5+CO 2.060E+13 0.63 2.655E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C3H5-T FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H5-T=C2H2+CH3 2.163E+10 -8.31 4.511E+04 !CURRAN02 C3H5-T+O2=C3H4+HO2 1.337E+06 1.61 -3.838E+02 !CURRAN02 C3H5-T+O2=CH3COCH2+O 3.030E+11 0.29 1.099E+01 !CURRAN02 C3H5-T+O2=CH2O+CH3CO 4.580E+16 -1.39 1.013E+03 !CURRAN02 C3H5-T+H=C3H4+H2 3.333E+12 0.00 0.000E+00 !CURRAN02 C3H5-T+CH3=C3H4+CH4 1.000E+11 0.00 0.000E+00 !CURRAN02 C3H5-T=C3H4+H 3.508E+14 -0.44 4.089E+04 !CURRAN02 C3H5-T=C3H4P+H 1.075E+15 -0.60 3.849E+04 !CURRAN02 C3H5-T=C3H5 2.000E+13 0.00 47080 ! REFERENCE? C3H6+HO2=C3H5-T+H2O2 3.000E+09 0.00 9.930E+03 ! REFERENCE? C3H6+OH=C3H5-T+H2O 1.110E+06 2.00 1.451E+03 ! REFERENCE? C3H6+O=C3H5-T+OH 6.030E+10 0.70 7.632E+03 ! REFERENCE? C3H6+O2=C3H5-T+HO2 1.400E+12 0.00 6.070E+04 ! REFERENCE? C3H6+CH3=C3H5-T+CH4 8.400E-01 3.50 1.166E+04 ! REFERENCE? C3H6+H=C3H5-T+H2 4.050E+05 2.50 9.794E+03 ! REFERENCE? !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9=H+I-C4H8 8.300E+13 0.00 38.15E+03 !CURRAN02 T-C4H9+O2=I-C4H8+HO2 7.500E-19 0.00 5.020E+03 !CURRAN02 T-C4H9+HO2=T-C4H9O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+T-C4H9=CH3O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9O=CH3COCH3+CH3 4.865E+14 -0.25 1.524E+04 !CURRAN02 T-C4H9O+O2=I-C4H8O+HO2 8.100E+11 0.00 4.700E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9O2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9O2+C3H6=T-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 !CURRAN02 T-C4H9O2+I-C4H8=T-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-2=T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-1=T-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-1=T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 C2H4+T-C4H9O2=C2H3+T-C4H9O2H 7.000E+11 0.00 1.711E+04 !CURRAN02 T-C4H9O2+CH4=T-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 !CURRAN02 H2+T-C4H9O2=H+T-C4H9O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 T-C4H9O2+C2H6=T-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2+C3H8=T-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 !CURRAN02 T-C4H9O2+C3H8=T-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2+CH3OH=T-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 !CURRAN02 T-C4H9O2+CH3CHO=T-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 T-C4H9O2+C2H3CHO=T-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 T-C4H9O2+HO2=T-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 T-C4H9O2+H2O2=T-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 !CURRAN02 T-C4H9O2+CH2O=T-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 !CURRAN02 T-C4H9O2+CH3O2=T-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+CH3CO3=T-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+T-C4H9O2=O2+T-C4H9O+T-C4H9O 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+HO2=T-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+CH3=T-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+C2H5=T-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+I-C4H9=T-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+T-C4H9=T-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+C3H5=T-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+I-C4H7=T-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2=T-C4H8O2H-I 9.000E+11 0.00 2.940E+04 !CURRAN02 T-C4H9O2+C4H10=T-C4H9O2H+C4H9-2 1.120E+13 0.00 1.770E+04 !CURRAN02 T-C4H9O2+C4H10=T-C4H9O2H+C4H9-1 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2=T-C4H9+O2 4.897E+24 -2.51 3.746E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9O2H FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9O2H=T-C4H9O+OH 5.950E+15 0.00 4.254E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H8O2H-I FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H8O2H-I=I-C4H8+HO2 7.158E+19 -2.12 2.066E+04 !CURRAN02 T-C4H8O2H-I=I-C4H8O+OH 4.000E+11 0.00 2.200E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO3=CH3CO+O2 4.625E+19 -1.90 3.956E+04 !CURRAN02 CH3CO3+HO2=CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 H2O2+CH3CO3=HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 !CURRAN02 CH4+CH3CO3=CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 !CURRAN02 C2H4+CH3CO3=C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 !CURRAN02 C2H6+CH3CO3=C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 CH2O+CH3CO3=HCO+CH3CO3H 1.990E+12 0.00 1.167E+04 !CURRAN02 C3H6+CH3CO3=C3H5+CH3CO3H 3.240E+11 0.00 1.490E+04 !CURRAN02 CH3CHO+CH3CO3=CH3CO+CH3CO3H 3.010E+12 0.00 1.193E+04 !CURRAN02 C3H8+CH3CO3=I-C3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 !CURRAN02 C3H8+CH3CO3=N-C3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+CH3CO3=C4H9-1+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+CH3CO3=C4H9-2+CH3CO3H 1.120E+13 0.00 1.770E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO3H=CH3CO2+OH 5.010E+14 0.00 4.015E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO2+M=CH3+CO2+M 4.400E+15 0.00 1.050E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C3H5O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H5O+O2=C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !WADDINGTON MECHANISMUS !----------------------------------------------------------------------------- I-C4H8OH=I-C4H8+OH 9.646E+13 -0.38 2.850E+04 I-C4H8OH=I-C4H7OH+H 3.709E+14 -0.36 4.079E+04 IO2C4H8OH=I-C4H8OH+O2 1.917E+21 -2.35 3.579E+04 IO2C4H8OH=CH3COCH3+CH2O+OH 1.250E+10 0.00 1.890E+04 !------------------------------------------------------------------------------------ !LOW TEMPERATURE PATH TAKEN FROM: CURRAN, H. J., P. GAFFURI, W. J. PITZ, AND C. K. WESTBROOK,129:253-280 (2002). !------------------------------------------------------------------------------------ !C2H5O2 REACTIONS !------------------------------------------------------------------------------------ C2H5O2=C2H5+O2 4.930E+50 -11.50 4.225E+04 C2H5O2=HO2+C2H4 9.122E+31 -6.88 3.390E+04 CH4+C2H5O2=CH3+C2H5O2H 1.120E+13 0.00 2.464E+04 HO2+C2H5O2=O2+C2H5O2H 4.520E+11 0.00 -1.900E+03 CH2O+C2H5O2=HCO+C2H5O2H 5.600E+12 0.00 1.360E+04 CH3OH+C2H5O2=CH2OH+C2H5O2H 6.300E+12 0.00 1.936E+04 C2H4+C2H5O2=C2H3+C2H5O2H 1.130E+13 0.00 3.043E+04 C2H6+C2H5O2=C2H5+C2H5O2H 1.700E+13 0.00 2.046E+04 C3H6+C2H5O2=C3H5+C2H5O2H 3.240E+11 0.00 1.490E+04 C3H8+C2H5O2=N-C3H7+C2H5O2H 1.700E+13 0.00 2.046E+04 C3H8+C2H5O2=I-C3H7+C2H5O2H 2.000E+12 0.00 1.700E+04 C2H5CHO+C2H5O2=C2H5CO+C2H5O2H 2.800E+12 0.00 1.360E+04 C4H8-1+C2H5O2=C4H7P-1+C2H5O2H 1.400E+12 0.00 1.490E+04 C4H8-1+C2H5O2=C4H7S-1+C2H5O2H 1.400E+12 0.00 1.490E+04 C4H8-2+C2H5O2=C4H7S-1+C2H5O2H 3.200E+12 0.00 1.490E+04 C4H10+C2H5O2=C4H9-1+C2H5O2H 1.700E+13 0.00 2.046E+04 C4H10+C2H5O2=C4H9-2+C2H5O2H 1.120E+13 0.00 1.770E+04 C2H5O2=C2H4O2H 5.640E+47 -11.44 3.732E+04 !------------------------------------------------------------------------------------ !C2H5O2H REACTIONS !------------------------------------------------------------------------------------ C2H5O2H=OH+C2H5O 6.460E+14 0.00 4.300E+04 CH3O2+C2H5=CH3O+C2H5O 1.900E+12 0.00 -1.200E+03 HO2+C2H5=OH+C2H5O 3.200E+13 0.00 0.000E+00 C2H5O+C4H10=C2H5OH+C4H9-1 3.000E+11 0.00 7.000E+03 C2H5O+C4H10=C2H5OH+C4H9-2 6.000E+11 0.00 7.000E+03 C2H5O+C2H5CHO=C2H5OH+C2H5CO 6.026E+11 0.00 3.300E+03 !----------------------------------------------------------------------------- !C2H4O2H REACTIONS !----------------------------------------------------------------------------- C2H4O2H=>OH+C2H4O1-2 4.250E+22 -4.18 2.235E+04 C2H4O2H=HO2+C2H4 9.290E+30 -6.10 1.993E+04 C2H4O2H=C2H5+O2 2.150E+37 -8.21 2.802E+04 C2H4O1-2=HCO+CH3 3.400E+13 0.00 5.778E+04 C2H4O1-2=CH3CHO 1.500E+13 0.00 5.266E+04 HO2+C2H4=OH+C2H4O1-2 1.050E+12 0.00 1.420E+04 CH3O2+C2H4=CH3O+C2H4O1-2 2.820E+12 0.00 1.711E+04 CH2CHO+O2=HO2+CH2CO 1.810E+11 0.00 1.840E+03 CH2CHO=CH3CO 1.000E+13 0.00 4.710E+04 !----------------------------------------------------------------------------- !N-C3H7O2 REACTIONS !----------------------------------------------------------------------------- N-C3H7O2=HO2+C3H6 2.453E+25 -4.48 3.261E+04 N-C3H7O2=N-C3H7+O2 1.009E+18 -1.16 3.457E+04 HO2+N-C3H7O2=>OH+O2+N-C3H7O 1.000E+11 0.00 0.000E+00 CH3O2+N-C3H7O2=>CH3O+O2+N-C3H7O 1.000E+11 0.00 0.000E+00 CH4+N-C3H7O2=CH3+N-C3H7O2H 1.120E+13 0.00 2.464E+04 HO2+N-C3H7O2=O2+N-C3H7O2H 1.000E+11 0.00 0.000E+00 CH2O+N-C3H7O2=HCO+N-C3H7O2H 5.600E+12 0.00 1.360E+04 CH3OH+N-C3H7O2=CH2OH+N-C3H7O2H 6.300E+12 0.00 1.936E+04 C2H4+N-C3H7O2=C2H3+N-C3H7O2H 1.130E+13 0.00 3.043E+04 C2H6+N-C3H7O2=C2H5+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H6+N-C3H7O2=C3H5+N-C3H7O2H 3.240E+12 0.00 1.490E+04 C3H8+N-C3H7O2=N-C3H7+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C4H8-1+N-C3H7O2=C4H7P-1+N-C3H7O2H 1.400E+12 0.00 1.490E+04 C4H8-1+N-C3H7O2=C4H7S-1+N-C3H7O2H 1.400E+12 0.00 1.490E+04 C4H8-2+N-C3H7O2=C4H7S-1+N-C3H7O2H 3.200E+12 0.00 1.490E+04 C2H5CHO+N-C3H7O2=C2H5CO+N-C3H7O2H 2.000E+11 0.00 9.500E+03 C4H10+N-C3H7O2=C4H9-1+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C4H10+N-C3H7O2=C4H9-2+N-C3H7O2H 1.120E+13 0.00 1.770E+04 CH3CHO+N-C3H7O2=CH3CO+N-C3H7O2H 2.800E+12 0.00 1.360E+04 H2+N-C3H7O2=H+N-C3H7O2H 3.010E+13 0.00 2.603E+04 C2H3CHO+N-C3H7O2=C2H3CO+N-C3H7O2H 2.800E+12 0.00 1.360E+04 N-C3H7O2H=OH+N-C3H7O 1.600E+20 -1.50 4.700E+04 CH3+N-C3H7O2=CH3O+N-C3H7O 1.900E+12 0.00 -1.200E+03 C2H5+N-C3H7O2=C2H5O+N-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7+N-C3H7O2=N-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7+N-C3H7O2=N-C3H7O+N-C3H7O 1.900E+12 0.00 -1.200E+03 HO2+N-C3H7=OH+N-C3H7O 1.900E+12 0.00 -1.200E+03 CH3O2+N-C3H7=CH3O+N-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7O=CH2O+C2H5 1.000E+15 0.00 2.160E+04 N-C3H7O=H+C2H5CHO 2.510E+14 0.00 2.340E+04 !----------------------------------------------------------------------------- !CH3O2 REACTIONS !----------------------------------------------------------------------------- CH3O2+CH3OH=CH2OH+CH3O2H 6.300E+12 0.00 1.936E+04 CH3O2+C2H4=CH3O2H+C2H3 1.130E+13 0.00 3.043E+04 CH3O2+C2H6=CH3O2H+C2H5 1.700E+13 0.00 2.046E+04 CH3O2+C3H6=CH3O2H+C3H5 3.240E+11 0.00 1.490E+04 CH3O2+C3H8=CH3O2H+N-C3H7 1.700E+13 0.00 2.046E+04 CH3O2+C3H8=CH3O2H+I-C3H7 2.000E+12 0.00 1.700E+04 CH3O2+CH3CHO=CH3O2H+CH3CO 2.800E+12 0.00 1.360E+04 CH3O2+C4H10=CH3O2H+C4H9-1 1.700E+13 0.00 2.046E+04 CH3O2+C4H10=CH3O2H+C4H9-2 1.120E+13 0.00 1.770E+04 CH3O2+CH4=CH3+CH3O2H 1.120E+13 0.00 2.464E+04 !----------------------------------------------------------------------------- !I-C3H7O2 REACTIONS !----------------------------------------------------------------------------- I-C3H7O2=HO2+C3H6 2.627E+36 -7.86 3.662E+04 HO2+I-C3H7O2=>OH+O2+I-C3H7O 1.000E+11 0.00 0.000E+00 CH3O2+I-C3H7O2=>CH3O+O2+I-C3H7O 1.000E+11 0.00 0.000E+00 HO2+I-C3H7O2=O2+I-C3H7O2H 1.000E+11 0.00 0.000E+00 CH2O+I-C3H7O2=HCO+I-C3H7O2H 5.600E+12 0.00 1.360E+04 C2H6+I-C3H7O2=C2H5+I-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H8+I-C3H7O2=N-C3H7+I-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H8+I-C3H7O2=I-C3H7+I-C3H7O2H 2.000E+12 0.00 1.700E+04 C2H5CHO+I-C3H7O2=C2H5CO+I-C3H7O2H 2.000E+11 0.00 9.500E+03 C4H10+I-C3H7O2=C4H9-1+I-C3H7O2H 1.700E+13 0.00 2.046E+04 REV / 1.218E+12 -0.21 9.545E+03 / C4H10+I-C3H7O2=C4H9-2+I-C3H7O2H 1.120E+13 0.00 1.770E+04 CH3CHO+I-C3H7O2=CH3CO+I-C3H7O2H 2.800E+12 0.00 1.360E+04 I-C3H7O2H=OH+I-C3H7O 8.423E+19 -1.44 4.608E+04 CH3+I-C3H7O2=CH3O+I-C3H7O 1.900E+12 0.00 -1.200E+03 C2H5+I-C3H7O2=C2H5O+I-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7+I-C3H7O2=I-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7+I-C3H7O2=N-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 HO2+I-C3H7=OH+I-C3H7O 1.900E+12 0.00 -1.200E+03 CH3O2+I-C3H7=CH3O+I-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7O=H+CH3COCH3 2.000E+14 0.00 2.150E+04 !----------------------------------------------------------------------------- !C2H5CHO REACTIONS !----------------------------------------------------------------------------- O2+C2H5CHO=HO2+C2H5CO 2.000E+13 0.500 4.220E+04 OH+C2H5CHO=H2O+C2H5CO 1.500E+13 0.000 0.000E+00 H+C2H5CHO=H2+C2H5CO 3.980E+13 0.000 4.200E+03 O+C2H5CHO=OH+C2H5CO 5.010E+12 0.000 1.790E+03 HO2+C2H5CHO=H2O2+C2H5CO 2.800E+12 0.000 1.360E+04 CH3+C2H5CHO=CH4+C2H5CO 1.700E+12 0.000 8.440E+03 CH3O+C2H5CHO=CH3OH+C2H5CO 1.150E+11 0.000 1.280E+03 CH3O2+C2H5CHO=CH3O2H+C2H5CO 1.000E+12 0.000 9.500E+03 C2H3+C2H5CHO=C2H4+C2H5CO 1.700E+12 0.000 8.440E+03 C2H5+C2H5CHO=C2H6+C2H5CO 1.000E+12 0.000 8.000E+03 N-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.000 8.440E+03 I-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.000 8.440E+03 C3H5+C2H5CHO=C3H6+C2H5CO 1.700E+12 0.000 8.440E+03 C2H5CO=C2H5+CO 1.000E+11 0.000 9.600E+03 C2H5CHO=HCO+C2H5 7.000E+15 0.000 8.500E+04 !----------------------------------------------------------------------------- !C2H3CHO REACTIONS !----------------------------------------------------------------------------- OH+C2H3CHO=H2O+C2H3CO 1.500E+13 0.000 0.000E+00 H+C2H3CHO=H2+C2H3CO 3.980E+13 0.000 4.200E+03 O+C2H3CHO=OH+C2H3CO 5.010E+12 0.000 1.790E+03 HO2+C2H3CHO=H2O2+C2H3CO 3.010E+12 0.000 1.192E+04 CH3+C2H3CHO=CH4+C2H3CO 1.740E+12 0.000 8.440E+03 CH3O2+C2H3CHO=CH3O2H+C2H3CO 2.800E+12 0.000 1.360E+04 C2H3CO=C2H3+CO 3.043E+14 -0.460 3.051E+04 !------------------------------------------------------------------------------ !CH3COCH3 REACTIONS !------------------------------------------------------------------------------ O2+CH3COCH3=HO2+CH3COCH2 1.200E+14 0.00 4.600E+04 OH+CH3COCH3=H2O+CH3COCH2 1.054E+10 0.97 1.586E+03 H+CH3COCH3=H2+CH3COCH2 5.628E+07 2.00 7.700E+03 O+CH3COCH3=OH+CH3COCH2 1.130E+14 0.00 7.850E+03 HO2+CH3COCH3=H2O2+CH3COCH2 1.700E+13 0.00 2.046E+04 CH3+CH3COCH3=CH4+CH3COCH2 1.000E+12 0.00 1.150E+04 CH3O+CH3COCH3=CH3OH+CH3COCH2 1.000E+11 0.00 7.000E+03 CH3O2+CH3COCH3=CH3O2H+CH3COCH2 3.010E+12 0.00 1.938E+04 CH3COCH2=CH3+CH2CO 2.000E+14 0.00 3.100E+04 END !----------------------------------------------------------------------------- ! REFERENCES !----------------------------------------------------------------------------- ! HSU96: HSU, C.C.; MEBEL, A.M.; LIN, M.C. 1996HSU/MEB2346-2352 ! DEM97: DEMORE, W.B.; SANDER, S.P.; ! EIT98: EITENEER, B.; YU, C.-L.; GOLDENBERG, M.; FRENKLACH, M. ! ZEU03: THOMAS ZEUCH 2003 "REAKTIONSKINETIK VON VERBRENNUNGSPROZESSEN IN DER GASPHASE: SPEKTROSKOPISCHE ! UNTERSUCHUNGEN DER GESCHWINDIGKEIT, REAKTIONSPRODUKTE UND MECHANISMEN VON ELEMENTARREAKTIONEN UND DIE ! MODELLIERUNG DER OXIDATION VON KOHLENWASSERSTOFFEN MIT DETAILLIERTEN REAKTIONSMECHANISMEN" ! LI07:LI J., ZHAO Z., KAZAKOV A., CHAOS M., DRYER F.L., SCIRE J. INT. J. CHEM. KINET., 39:109–136, 2007 ! FRE97:FRENKLACH, M. AND WANG H., COMBUST. FLAME 110, 173 (1997). ! HOM83:HOMANN, K.H.; WELLMANN, CH., BER. BUNSENGES. PHYS. CHEM. 87, 527 (1983). ! TSA91:TSANG,W., J. PHYS. CHEM. REF. DATA 20, 221 (1991). ! SLA92:SLAGLE,I.R.; BENCSURA,A.; XING,S-B.; GUTMAN,D., PROC. COMBUST. INST. 24, 653 (1992). ! CURRAN02:H.J. CURRAN, P. GAFFURI, W.J. PITZ, C.K. WESTBROOK, COMBUST. FLAME 129 (2002) 253-280. ! TAN78:TANZAWA,T.; GARDINER,W.C.,JR., PROC. COMBUST. INST., 17, 563-572 (1978) ! CHA89:CHAKIR, A.; CATHONNET, K.; BOETTNER, J.C.; GAILLARD, F.; COMBUST. SCI. TECHNOL. 64, 207 (1989) ! WAR84:WARNATZ, J.,COMBUSTION CHEMISTRY, KAPITEL 5, 197-360. SPRINGER VERLAG, NEW YORK 1984. ! GRO86:GROTHEER, N.H.; NESBITT, F.L.; KLEMM, R.B., J. PHYS.CHEM. 90, 2512 (1986). ! ANC96: ANCIA,R.; VANDOOREN,J.; VAN TIGGELEN,P.J., PROC. COMBUST. INST. 26, 1009-1016 (1996). ! CHE93: CHEVALIER, C., DISSERTATION, UNIVERSITäT STUTTGART, 1993. ! MAS88A: MAAS, U., WARNATZ, J. PROC. COMBUST. INST., 22, 1695 (1988). ! THO86: THORNE, L.R.; BRANCH, M.C.; CHANDLER, D.W.; KEE, R.J.; MILLER, J.A., PROC. COMBUST. INST., 21, 965 (1986). ! DOM92: DOMBROWSKY,CH.; WAGNER,H.GG. PHYS. CHEM. 96, 1048 (1992). ! SLO89:SLOANE, T.M.; THOMSON, M. COMBUST. SCI. TECHNOL 63 (4-6), 287 (1989). ! MIL89: MILLER, J.A.; BOWMAN, C.T. PROG. ENERGY COMBUST. SCI. 15, 287 (1989).