MECHANISM C1+ Gas phase chemistry, P = 1 bar
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**** *
**** Reduced gas phase mechanism for Syngas production *
**** at 800 K and 1 Bar *
**** Application for speciefied problem only !!! *
**** *
**** Version 1.0 December 2003 *
**** *
**** Raul Quiceno, J�rgen Warnatz, Olaf Deutschmann *
**** IWR, Heidelberg University, Germany *
**** Contact: [email protected] (O. Deutschmann) *
**** *
**** Reference: *
**** R. Quiceno, J. Perez-Ramyrez, J. Warnatz, O. Deutschmann. *
**** Appl. Catal. A: General (2006) 303 (2006) 166�176 *
**** www.detchem.com/mechanisms *
**** *
**** *
**** Kinetic data format: DETCHEM *
**** k = A * T**b * exp (-Ea/RT) A b Ea *
**** (cm,mol,s) - kJ/mol *
**** *
**** + some reactions in TROE nomenclature *
**** *
**** see manuals on www.detchem.com for details *
**** *
**** The kinetic data of the backward reactions of *
**** reactions are calculated *
**** from thermodynamics (k_b = k_f /K) *
**** *
**** *
**** DETCHEM format *
**** *
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**** PART ONE: MECHANISM HIGT TEMPERATURE
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**** 01. H2-O2 React. (no HO2, H2O2)
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O2 +H =OH +O 9.756E+13 0.0 62.100
H2 +OH =H2O +H 1.000E+08 1.600 13.800
H +O2 +M(3) =HO2 +M(3) 2.100E+18 -0.800 0.0
HO2 +H =OH +OH 1.500E+14 0.0 3.800
HO2 +H =H2 +O2 3.000E+13 0.0 4.000
HO2 +H =H2O +O 3.000E+13 0.0 7.200
HO2 +OH =H2O +O2 6.000E+13 0.0 0.0
HO2 +HO2 =H2O2 +O2 4.220E+14 0.0 50.140
**** BEGIN DUPLICATE REACTION
HO2 +HO2 =H2O2 +O2 1.320E+11 0.0 -6.820
**** END DUPLICATE REACTION
OH +OH +M(1) =H2O2 +M(1) 7.230E+13 -0.370 0.0
LOW 5.530E+19 -0.760 0.0
TROE 0.500 0.0 0.0 0.0
H2O2 +OH =H2O +HO2 5.400E+12 0.0 4.200
CO +OH =CO2 +H 4.760E+07 1.230 0.290
CO +HO2 =CO2 +OH 1.500E+14 0.0 98.700
CO +CH3O =CO2 +CH3 1.580E+13 0.0 49.400
CHO +M(1) =CO +H +M(1) 4.500E+14 0.0 66.000
CHO +O2 =CO +HO2 2.400E+12 0.0 0.0
CHO +O2 =CO2 +OH 0.600E+12 0.0 0.0
CHO +HO2 =OH +CO2 +H 3.000E+13 0.0 0.0
CH2O +H =CHO +H2 1.270E+08 1.62 9.000
CH2O +O =CHO +OH 4.150E+11 0.57 11.600
CH2O +OH =CHO +H2O 3.400E+09 1.18 -1.870
CH2O +HO2 =CHO +H2O2 3.000E+12 0.0 54.7
CH2O +CH3 =CHO +CH4 7.830E-08 6.1 8.200
CH2O +O2 =CHO +HO2 6.000E+13 0.0 170.700
CH3 +O2 =CH2O +OH 3.300E+11 0.0 37.400
CH3 +HO2 =CH3O +OH 1.800E+13 0.0 0.0
CH3 +HO2 =CH4 +O2 3.600E+12 0.0 0.0
CH3 +CH3 +M(1) =C2H6 +M(1) 3.610E+13 0.000 0.00
LOW 3.630E+41 -7.000 11.60
TROE 0.620 73.0 1180.0 0.0
CH3O +M(1) =CH2O +H +M(1) 5.000E+13 0.0 105.0
CH3O +O2 =CH2O +HO2 3.000E+10 0.0 7.3
CH2O +CH3O =CH3OH +CHO 1.150E+11 0.0 5.2
CH3 +O2 =O +CH3O 4.041E+13 0.0 122.2
CH2OH +O2 =CH2O +HO2 1.570E+15 -1.0 0.0
**** BEGIN DUPLICATE REACTION
CH2OH +O2 =CH2O +HO2 7.230E+13 0.0 14.97
**** END DUPLICATE REACTION
CH3 +O2 +M(1) =CH3O2 +M(1) 7.800E+08 1.2 0.0
LOW 1.650E+26 -3.300 0.0
TROE 0.495 2325.5 10.0 0.0
CH3O2 +CH2O =CH3O2H +CHO 2.000E+12 0.0 48.74
CH3O2 +CH3 =CH3O +CH3O 2.400E+13 0.0 0.0
CH3O2 +HO2 =CH3O2H +O2 2.400E+11 0.0 -6.6
CH4 +H =H2 +CH3 1.047E+08 1.900 44.890
CH4 +O =OH +CH3 6.923E+08 1.560 35.500
CH4 +OH =H2O +CH3 1.000E+07 1.830 11.600
CH4 +HO2 =H2O2 +CH3 1.100E+13 0.0 103.100
CH4 +CH3O =CH3OH +CH3 4.300E+12 0.0 42.000
CH4 +CH3O2 =CH3O2H +CH3 1.810E+11 0.0 77.80
CH3OH +H =CH2OH +H2 1.640E+07 2.0 18.89
CH3OH +OH =CH2OH +H2O 1.440E+06 2.00 -3.5
CH3OH +OH =CH3O +H2O 1.000E+13 0.00 -7.1
CH3OH +HO2 =CH2OH +H2O2 9.640E+10 0.0 52.58
CH3OH +CH3 =CH4 +CH2OH 9.000E+12 0.0 41.1
CH3O +CH3OH =CH2OH +CH3OH 3.000E+11 0.0 17.0
CH3O2H =CH3O +OH 6.000E+14 0.0 177.1
CH3O2 +H2O2 =CH3O2H +HO2 2.400E+12 0.0 41.80
CH3 +CO +M(1) =CH3CO +M(1) 5.058E+11 0.000 28.77
LOW 3.109E+14 0.000 15.88
TROE 0.500 0.0 0.0 0.0
C2H4 +CH3O =OXIRAN +CH3 1.000E+11 0.0 60.61
CH3CHO +OH =CH3CO +H2O 2.300E+10 0.73 -4.6
CH3CHO +HO2 =CH3CO +H2O2 3.100E+12 0.0 50.0
CH3CHO +CH3 =CH3CO +CH4 2.050E-06 5.60 10.3
C2H4 +H +M(1) >C2H5 +M(1) 2.000E+09 1.280 5.40
LOW 6.980E+18 0.000 3.20
TROE 0.760 40.0 1025.0 0.0
C2H5 +M(1) >C2H4 +H +M(1) 8.200E+13 0.000 166.80
LOW 3.400E+17 0.000 139.60
TROE 0.750 97.0 1379.0 0.0
C2H6 +H =C2H5 +H2 1.150E+09 1.9 31.1
C2H6 +OH =C2H5 +H2O 6.200E+06 2.0 3.6
C2H6 +HO2 =C2H5 +H2O2 1.333E+13 0.0 85.6
C2H6 +CH3 =C2H5 +CH4 0.999E+13 0.0 56.54
C2H6 +CH3O =CH3OH +C2H5 2.409E+11 0.0 29.68
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CH3CO +O =CO2 +CH3 4.818E+23 0.0 0.0
OXIRAN +H =C2H3O +H2 8.010E+13 0.0 40.5
OXIRAN +OH =H2O +C2H3O 6.625E+12 0.0 12.139
OXIRAN +CH3 =CH4 +C2H3O 1.072E+12 0.0 49.47
OXIRAN =CH3CHO 6.310E+13 0.0 247.71
OXIRAN =CH4 +CO 1.210E+13 0.0 239.46
OXIRAN =CH3 +CHO 3.630E+13 0.0 239.46
C2H5 +O2 =C2H5O2 2.002E+42-10.3 25.442
C2H5O2 >DC2OOH1 2.080E+12 0.0 138.0
DC2OOH1 >C2H5O2 8.500E+09-0.0988 69.5
DC2OOH1 =OXIRAN +OH 1.300E+10 0.0 65.5
C2H5O2 +HO2 =C2H5OOH +O2 9.697E+10 0.0 -10.476
C2H5O2 +CH2O >C2H5OOH +CHO 1.000E+12 0.0 42.0
C2H5OOH +CHO >C2H5O2 +CH2O 2.170E+06 1.01 0.688
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END
000 COMPLEX REACTIONS
END
COLLISION EFFICIENCIES:
M(1) =H2 +H2O +O2 +HE +CO +CO2 +CH4
1.0 6.5 0.4 0.35 0.75 1.5 3.0
M(3) =H2 +H2O +O2 +HE +CO +CO2 +CH4
1.0 6.5 0.4 0.29 0.75 1.5 3.0
END
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