! ! *************************************************************************** ! * * ! * Sulphur mechanism extension to * ! * the Leeds methane oxidation mechanism * ! * * ! *************************************************************************** ! ! The latest version of this mechanism is always available from ! the World Wide Web: ! http://www.chem.leeds.ac.uk/Combustion/Combustion.html ! http://garfield.chem.elte.hu/Combustion/Combustion.html ! !*****Version 4.0 ******************************************************** ! ! 9/10/2000, Combined new Glarborg mechanism with our mechanism ! 10-11/2000, Added experimental measurements from School of Chemistry ! ! ! ELEMENTS H O C N AR HE S END SPECIES H2 CH4 O2 H2O CO CO2 C H CH CH3 O OH HO2 N2 AR N NH NO NO2 S SH H2S SO SO2 SO3 HSO2 HOSO HOSO2 SN S2 CS COS HSNO HSO HOS HSOH H2SO HOSHO HS2 H2S2 SO2* END THERMO ALL 300.000 1000.000 5000.000 H2 H 2 0 0 0G 300.00 5000.00 1000.00 0 1 2.99142300E+00 7.00064400E-04-5.63382900E-08-9.23157800E-12 1.58275200E-15 2 -8.35034000E+02-1.35511000E+00 3.29812400E+00 8.24944200E-04-8.14301500E-07 3 -9.47543400E-11 4.13487200E-13-1.01252100E+03-3.29409400E+00 4 CH4 H 4C 1 0 0G 300.00 5000.00 1000.00 0 1 1.68347900E+00 1.02372400E-02-3.87512900E-06 6.78558500E-10-4.50342300E-14 2 -1.00807900E+04 9.62339500E+00 7.78741500E-01 1.74766800E-02-2.78340900E-05 3 3.04970800E-08-1.22393100E-11-9.82522900E+03 1.37221900E+01 4 O2 O 2 0 0 0G 300.00 5000.00 1000.00 0 1 3.69757800E+00 6.13519700E-04-1.25884200E-07 1.77528100E-11-1.13643500E-15 2 -1.23393000E+03 3.18916600E+00 3.21293600E+00 1.12748600E-03-5.75615000E-07 3 1.31387700E-09-8.76855400E-13-1.00524900E+03 6.03473800E+00 4 H2O H 2O 1 0 0G 300.00 5000.00 1000.00 0 1 2.67214600E+00 3.05629300E-03-8.73026000E-07 1.20099600E-10-6.39161800E-15 2 -2.98992100E+04 6.86281700E+00 3.38684200E+00 3.47498200E-03-6.35469600E-06 3 6.96858100E-09-2.50658800E-12-3.02081100E+04 2.59023300E+00 4 CO O 1C 1 0 0G 300.00 5000.00 1000.00 0 1 3.02507800E+00 1.44268900E-03-5.63082800E-07 1.01858100E-10-6.91095200E-15 2 -1.42683500E+04 6.10821800E+00 3.26245200E+00 1.51194100E-03-3.88175500E-06 3 5.58194400E-09-2.47495100E-12-1.43105400E+04 4.84889700E+00 4 CO2 O 2C 1 0 0G 300.00 5000.00 1000.00 0 1 4.45362300E+00 3.14016900E-03-1.27841100E-06 2.39399700E-10-1.66903300E-14 2 -4.89669600E+04-9.55395900E-01 2.27572500E+00 9.92207200E-03-1.04091100E-05 3 6.86668700E-09-2.11728000E-12-4.83731400E+04 1.01884900E+01 4 C C 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.60208700E+00-1.78708100E-04 9.08704100E-08-1.14993300E-11 3.31084400E-16 2 8.54215400E+04 4.19517700E+00 2.49858500E+00 8.08577700E-05-2.69769700E-07 3 3.04072900E-10-1.10665200E-13 8.54587800E+04 4.75345900E+00 4 H H 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54716300E+04-4.60117600E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54716300E+04-4.60117600E-01 4 CH H 1C 1 0 0G 300.00 5000.00 1000.00 0 1 2.19622300E+00 2.34038100E-03-7.05820100E-07 9.00758200E-11-3.85504000E-15 2 7.08672300E+04 9.17837300E+00 3.20020200E+00 2.07287600E-03-5.13443100E-06 3 5.73389000E-09-1.95553300E-12 7.04525900E+04 3.33158800E+00 4 CH3 H 3C 1 0 0G 300.00 5000.00 1000.00 0 1 2.84405200E+00 6.13797400E-03-2.23034500E-06 3.78516100E-10-2.45215900E-14 2 1.64378100E+04 5.45269700E+00 2.43044300E+00 1.11241000E-02-1.68022000E-05 3 1.62182900E-08-5.86495300E-12 1.64237800E+04 6.78979400E+00 4 O O 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.54206000E+00-2.75506200E-05-3.10280300E-09 4.55106700E-12-4.36805200E-16 2 2.92308000E+04 4.92030800E+00 2.94642900E+00-1.63816600E-03 2.42103200E-06 3 -1.60284300E-09 3.89069600E-13 2.91476400E+04 2.96399500E+00 4 OH H 1O 1 0 0G 300.00 5000.00 1000.00 0 1 2.88273000E+00 1.01397400E-03-2.27687700E-07 2.17468400E-11-5.12630500E-16 2 3.88688800E+03 5.59571200E+00 3.63726600E+00 1.85091000E-04-1.67616500E-06 3 2.38720300E-09-8.43144200E-13 3.60678200E+03 1.35886000E+00 4 HO2 H 1O 2 0 0G 300.00 5000.00 1000.00 0 1 4.07219100E+00 2.13129600E-03-5.30814500E-07 6.11226900E-11-2.84116500E-15 2 -1.57972700E+02 3.47602900E+00 2.97996300E+00 4.99669700E-03-3.79099700E-06 3 2.35419200E-09-8.08902400E-13 1.76227400E+02 9.22272400E+00 4 N2 N 2 0 0 0G 300.00 5000.00 1000.00 0 1 2.92664000E+00 1.48797700E-03-5.68476100E-07 1.00970400E-10-6.75335100E-15 2 -9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824000E-03-3.96322200E-06 3 5.64151500E-09-2.44485500E-12-1.02090000E+03 3.95037200E+00 4 AR AR 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600100E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600100E+00 4 N N 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.45026800E+00 1.06614600E-04-7.46533700E-08 1.87965200E-11-1.02598400E-15 2 5.61160400E+04 4.44875800E+00 2.50307100E+00-2.18001800E-05 5.42052900E-08 3 -5.64756000E-11 2.09990400E-14 5.60989000E+04 4.16756600E+00 4 NH H 1N 1 0 0G 300.00 5000.00 1000.00 0 1 2.76024900E+00 1.37534600E-03-4.45191400E-07 7.69279200E-11-5.01759200E-15 2 4.20782800E+04 5.85719900E+00 3.33975800E+00 1.25300900E-03-3.49164600E-06 3 4.21881200E-09-1.55761800E-12 4.18504700E+04 2.50718100E+00 4 NO O 1N 1 0 0G 300.00 5000.00 1000.00 0 1 3.24543500E+00 1.26913800E-03-5.01589000E-07 9.16928300E-11-6.27541900E-15 2 9.80084000E+03 6.41729400E+00 3.37654200E+00 1.25306300E-03-3.30275100E-06 3 5.21781000E-09-2.44626300E-12 9.81796100E+03 5.82959000E+00 4 NO2 O 2N 1 0 0G 300.00 5000.00 1000.00 0 1 4.68285900E+00 2.46242900E-03-1.04225900E-06 1.97690200E-10-1.39171700E-14 2 2.26129200E+03 9.88598500E-01 2.67060000E+00 7.83850100E-03-8.06386500E-06 3 6.16171500E-09-2.32015000E-12 2.89629100E+03 1.16120700E+01 4 S S 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.90214800E+00-5.48454600E-04 2.76457600E-07-5.01711500E-11 3.15068500E-15 2 3.24942300E+04 3.83847100E+00 3.18732900E+00-1.59577600E-03 2.00553100E-06 3 -1.50708100E-09 4.93128200E-13 3.24225900E+04 2.41444100E+00 4 SH H 1S 1 0 0G 300.00 5000.00 1000.00 0 1 3.05381000E+00 1.25888400E-03-4.24916900E-07 6.92959100E-11-4.28169100E-15 2 1.58822500E+04 5.97355100E+00 4.13332700E+00-3.78789300E-04-2.77785400E-06 3 5.37011200E-09-2.39400600E-12 1.55586200E+04 1.61153500E-01 4 H2S H 2S 1 0 0G 300.00 5000.00 1000.00 0 1 2.88314700E+00 3.82783500E-03-1.42339800E-06 2.49799900E-10-1.66027300E-14 2 -3.48074300E+03 7.25816200E+00 3.07102900E+00 5.57826100E-03-1.03096700E-05 3 1.20195300E-08-4.83837000E-12-3.55982600E+03 5.93522600E+00 4 SO O 1S 1 0 0G 300.00 5000.00 1000.00 0 1 4.02107800E+00 2.58485600E-04 8.94814200E-08-3.58014500E-11 3.22843000E-15 2 -7.11962000E+02 3.45252300E+00 3.08040100E+00 1.80310600E-03 6.70502200E-07 3 -2.06900500E-09 8.51465700E-13-3.98616300E+02 8.58102800E+00 4 SO2 O 2S 1 0 0G 300.00 5000.00 1000.00 0 1 5.25449800E+00 1.97854500E-03-8.20422600E-07 1.57638300E-10-1.12045100E-14 2 -3.75688600E+04-1.14605600E+00 2.91143900E+00 8.10302200E-03-6.90671000E-06 3 3.32901600E-09-8.77712100E-13-3.68788200E+04 1.11174000E+01 4 SO3 O 3S 1 0 0G 300.00 5000.00 1000.00 0 1 7.05066800E+00 3.24656000E-03-1.40889700E-06 2.72153500E-10-1.94236500E-14 2 -5.02066800E+04-1.10644300E+01 2.57528300E+00 1.51509200E-02-1.22987200E-05 3 4.24025700E-09-5.26681200E-13-4.89441100E+04 1.21951200E+01 4 ! from glarborg HSO2 PG00 H 1O 2S 1 0G 300.000 1500.000 1500.00 0 1 0.15627374E+01 0.20691389E-01-0.23112073E-04 0.12670203E-07-0.27274176E-11 2 -0.18214824E+05 0.17556820E+02 0.15627374E+01 0.20691389E-01-0.23112073E-04 3 0.12670203E-07-0.27274176E-11-0.18214824E+05 0.17556820E+02 4 HOSO BOZ/c H 1O 2S 1 0G 300.000 1500.000 1500.00 0 1 0.16184697E+01 0.21164061E-01-0.26690482E-04 0.16272216E-07-0.37779005E-11 2 -0.30255641E+05 0.18042937E+02 0.16184697E+01 0.21164061E-01-0.26690482E-04 3 0.16272216E-07-0.37779005E-11-0.30255641E+05 0.18042937E+02 4 HOSO2 BOZ/R H 1O 3S 1 0G 300.000 1500.000 1500.00 0 1 0.24358474E+01 0.29991941E-01-0.40650871E-04 0.26047603E-07-0.62778546E-11 2 -0.48803251E+05 0.14364072E+02 0.24358474E+01 0.29991941E-01-0.40650871E-04 3 0.26047603E-07-0.62778546E-11-0.48803251E+05 0.14364072E+02 4 ! SN N 1S 1 0 0G 300.00 5000.00 1000.00 0 1 3.88828700E+00 6.77842700E-04-2.72530900E-07 5.13592700E-11-3.59383600E-15 2 3.04449600E+04 4.19429100E+00 3.40734600E+00 1.79788700E-03-2.01897000E-06 3 2.10785700E-09-9.52759200E-13 3.06237300E+04 6.82148100E+00 4 S2 S 2 0 0 0G 300.00 5000.00 1000.00 0 1 3.90444300E+00 6.92573300E-04-1.23309700E-07 8.78380900E-13 1.37466200E-15 2 1.42569300E+04 4.95683400E+00 3.15767300E+00 3.09948000E-03-1.56074600E-06 3 -1.35789100E-09 1.13744400E-12 1.43918700E+04 8.59606200E+00 4 CS C 1S 1 0 0G 300.00 5000.00 1000.00 0 1 3.73743100E+00 8.18045100E-04-3.17891800E-07 5.35680100E-11-2.88619500E-15 2 3.24772500E+04 3.57655700E+00 2.93862300E+00 2.72435200E-03-2.39770700E-06 3 1.68950100E-09-6.66505000E-13 3.27399200E+04 7.84872000E+00 4 COS O 1C 1S 1 0G 300.00 5000.00 1000.00 0 1 5.19192500E+00 2.50612300E-03-1.02439600E-06 1.94391400E-10-1.37080000E-14 2 -1.84621000E+04-2.82575500E+00 2.85853100E+00 9.51545800E-03-8.88491500E-06 3 4.22099400E-09-8.55734000E-13-1.78514500E+04 9.08198900E+00 4 HSNO H 1O 1N 1S 1G 300.00 5000.00 1000.00 0 1 2.90214800E+00-5.48454600E-04 2.76457600E-07-5.01711400E-11 3.15068400E-15 2 3.24942300E+04 3.83847100E+00 3.18732900E+00-1.59577630E-03 2.00553100E-06 3 -1.50708140E-09 4.93128200E-13 3.24225900E+04 2.41444100E+00 4 ! from glarborg HSO BOZ/PGH 1O 1S 1 0G 300.000 1500.000 1500.00 0 1 0.25807593E+01 0.79910902E-02-0.51535972E-05 0.74202801E-09 0.24445691E-12 2 -0.37976678E+04 0.12226703E+02 0.25807593E+01 0.79910902E-02-0.51535972E-05 3 0.74202801E-09 0.24445691E-12-0.37976678E+04 0.12226703E+02 4 HOS BOZ/PGH 1O 1S 1 0G 300.000 1500.000 1500.00 0 1 0.26373673E+01 0.78911909E-02-0.81172603E-05 0.42483382E-08-0.85790116E-12 2 -0.10726887E+04 0.11709682E+02 0.26373673E+01 0.78911909E-02-0.81172603E-05 3 0.42483382E-08-0.85790116E-12-0.10726887E+04 0.11709682E+02 4 ! ! from glarborg, different thermodynamics HSOH BOZ/R H 2O 1S 1 0G 300.000 1500.000 1500.00 0 1 0.25676441E+01 0.11380521E-01-0.58667324E-05-0.59470041E-09 0.87438329E-12 2 -0.15571256E+05 0.11766399E+02 0.25676441E+01 0.11380521E-01-0.58667324E-05 3 -0.59470041E-09 0.87438329E-12-0.15571256E+05 0.11766399E+02 4 HOSHO BOZ/R H 2O 2S 1 0G 300.000 1500.000 1500.00 0 1 0.11903822E+01 0.25644735E-01-0.26622842E-04 0.13479665E-07-0.26474629E-11 2 -0.33744886E+05 0.19095494E+02 0.11903822E+01 0.25644735E-01-0.26622842E-04 3 0.13479665E-07-0.26474629E-11-0.33744886E+05 0.19095494E+02 4 HS2 burc94H 1S 2 0 0G 298.150 5000.000 2000.00 0 1 0.46552282E+01 0.29202531E-02-0.11010941E-05 0.18878697E-09-0.12318000E-13 2 0.16492900E+04 0.27987542E+01 0.40214995E+01 0.31961918E-02 0.21507270E-05 3 -0.48650943E-08 0.21391804E-11 0.18942796E+04 0.64213003E+01 0.32457475E+04 4 H2S2 burc94H 2S 2 0 0G 298.150 5000.000 2000.00 0 1 0.65731735E+01 0.25619139E-02-0.69109315E-06 0.94286242E-10-0.52907210E-14 2 -0.24677791E+03-0.72991840E+01 0.21128554E+01 0.21398828E-01-0.33893856E-04 3 0.28468801E-07-0.95576325E-11 0.67951055E+03 0.14205983E+02 0.20128667E+04 4 SO2* pg00 S 1O 2 G 0300.00 5000.00 1000.00 1 0.05254498E+02 0.01978545E-01-0.08204226E-05 0.01576383E-08-0.01120451E-12 2 -0.08300578E+04-0.01146056E+02 0.02911439E+02 0.08103022E-01-0.06906710E-04 3 0.03329016E-07-0.08777121E-11-0.01400178E+04 0.01111740E+03 4 H2SO BOZ/R H 2O 1S 1 0G 300.000 1500.000 1500.00 0 1 0.19580519E+01 0.97265201E-02 0.68413170E-06-0.62343720E-08 0.24166577E-11 2 -0.66770889E+04 0.14783451E+02 0.19580519E+01 0.97265201E-02 0.68413170E-06 3 -0.62343720E-08 0.24166577E-11-0.66770889E+04 0.14783451E+02 4 HOSOH BOZ/R H 2O 2S 1 0G 300.000 1500.000 1500.00 0 1 0.17225311E+01 0.25308046E-01-0.30864965E-04 0.18614741E-07-0.42872813E-11 2 -0.39295778E+05 0.16536892E+02 0.17225311E+01 0.25308046E-01-0.30864965E-04 3 0.18614741E-07-0.42872813E-11-0.39295778E+05 0.16536892E+02 4 END REACTIONS MOLES KELVINS ! ! ! ! 1 H2S+M = S+H2+M 1.600E+24 -2.6130 44841.47 N2/1.5/ SO2/10/ H2O/10/ ! [00GLA/ALZ] ! ! 2 H2S+H = SH+H2 1.200E+07 2.1000 352.29 ! 293 - 2237K [92YOS/KOS] ! ! 3 H2S+O = SH+OH 7.500E+07 1.7500 1459.49 ! [00GLA/ALZ] ! ! 4 H2S+OH = SH+H2O 2.700E+12 0.0000 0.00 ! [91TYN/RAV] ! ! 5 H2S+S = 2SH 8.300E+13 0.0000 3724.21 ! [00GLA/ALZ] ! ! 6 H2S+S = HS2+H 2.000E+13 0.0000 3724.21 ! [00GLA/ALZ] ! ! 7 S+H2 = SH+H 1.400E+14 0.0000 9713.14 ! [00GLA/ALZ] ! ! 8 SH+O = H+SO 1.000E+14 0.0000 0.00 ! [00GLA/ALZ] ! ! 9 SH+OH = S+H2O 1.000E+13 0.0000 0.00 ! [00GLA/ALZ] (estimate) ! ! 10 SH+HO2 = HSO+OH 1.000E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 11 SH+O2 = HSO+O 1.900E+13 0.0000 9021.14 ! [00GLA/ALZ] ! ! 12 S+OH = H+SO 4.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 13 S+O2 = SO+O 5.200E+06 1.8100 -603.93 ! [00GLA/ALZ] ! ! 14 2SH = S2+H2 1.000E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 15 SH+S = S2+H 3.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 16 S2+M = 2S+M 4.800E+13 0.0000 38751.89 ! [80HIG/SAI] ! ! 17 S2+H+M = HS2+M 1.000E+16 0.0000 0.00 ! [00GLA/ALZ] ! ! 18 S2+O = SO+S 1.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 19 HS2+H = S2+H2 1.200E+07 2.1000 352.29 ! [00GLA/ALZ] ! ! 20 HS2+O = S2+OH 7.500E+07 1.7500 1459.49 ! [00GLA/ALZ] ! ! 21 HS2+OH = S2+H2O 2.700E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 22 HS2+S = S2+SH 2.000E+13 0.0000 3724.21 ! [00GLA/ALZ] ! ! 23 HS2+H+M = H2S2+M 1.000E+16 0.0000 0.00 ! [00GLA/ALZ] ! ! 24 H2S2+H = HS2+H2 1.200E+07 2.1000 352.29 ! [00GLA/ALZ] ! ! 25 H2S2+O = HS2+OH 7.500E+07 1.7500 1459.49 ! [00GLA/ALZ] ! ! 26 H2S2+OH = HS2+H2O 2.700E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 27 H2S2+S = HS2+SH 2.000E+13 0.0000 3724.21 ! [00GLA/ALZ] ! ! 28 SO3+H = HOSO+O 2.500E+05 2.9200 25314.55 ! [00GLA/ALZ] ! ! 29 SO3+O = SO2+O2 2.000E+12 0.0000 10065.43 ! [00GLA/ALZ] ! ! 30 SO3+SO = 2SO2 1.000E+12 0.0000 5032.71 ! [00GLA/ALZ] ! ! 31 SO+O(+M) = SO2(+M) 3.200E+13 0.0000 0.00 N2/1.5/ SO2/10/ H2O/10/ LOW / 1.200E+21 -1.54 0.00 / TROE / 0.5500 1.0e-30 1e+30 / ! [00GLA/ALZ] ! ! 32 SO2+O(+M) = SO3(+M) 9.200E+10 0.0000 1199.80 N2/1.3/ SO2/10/ H2O/10/ LOW / 4.000E+28 -4.00 2642.17 / ! [00GLA/ALZ] ! ! 33 SO2+OH(+M) = HOSO2(+M) 7.200E+12 0.0000 359.84 N2/1.5/ SO2/10/ H2O/10/ LOW / 4.500E+25 -3.30 359.84 / TROE / 0.7000 1.0e-30 1e+30 / ! [00GLA/ALZ] ! ! 34 SO2+OH = HOSO+O 3.900E+08 1.8900 38248.62 ! [96GLA/KUB] ! ! 35 SO2+OH = SO3+H 4.900E+02 2.6900 12003.02 ! [96GLA/KUB] ! ! 36 SO2+CO = SO+CO2 2.700E+12 0.0000 24308.00 ! [00GLA/ALZ] ! ! 37 SO2*+M = SO2+M 1.300E+14 0.0000 1811.78 ! [00GLA/ALZ] ! ! 38 SO2*+SO2 = SO3+SO 2.600E+12 0.0000 1222.95 ! [00GLA/ALZ] ! ! 39 SO+M = S+O+M 4.000E+14 0.0000 53850.03 ! [96GLA/KUB] ! ! 40 SO+H+M = HSO+M 5.000E+15 0.0000 0.00 N2/1.5/ SO2/10/ H2O/10/ ! [96GLA/KUB] ! ! 41 SO+OH(+M) = HOSO(+M) 1.600E+12 0.5000 -201.31 N2/1.5/ SO2/10/ H2O/10/ LOW / 9.500E+27 -3.48 488.17 / ! [00GLA/ALZ] ! ! 42 !SO+OH = SO2+H 5.200E+13 0.0000 0.00 ! [96GLA/KUB] ! SO+OH = SO2+H 1.077E+17 -1.35 0 ! new experimental measurement from Chemistry department in Leeds ! ! ! 43 SO+O2 = SO2+O 7.600E+03 2.3700 1494.72 ! [00GLA/ALZ] ! ! 44 2SO = SO2+S 2.000E+12 0.0000 2013.09 ! [96GLA/KUB] ! ! 45 HSO+H = HSOH 2.500E+20 -3.1400 463.01 ! [96GLA/KUB] ! ! 46 HSO+H = SH+OH 4.900E+19 -1.8600 785.10 ! [96GLA/KUB] ! ! 47 HSO+H = S+H2O 1.600E+09 1.3700 -171.11 ! [96GLA/KUB] ! ! 48 HSO+H = H2SO 1.800E+17 -2.4700 25.16 ! [96GLA/KUB] ! ! 49 HSO+H = H2S+O 1.100E+06 1.0300 5234.02 ! [96GLA/KUB] ! ! 50 HSO+H = SO+H2 1.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 51 HSO+O+M = HSO2+M 1.100E+19 -1.7300 -25.16 ! [96GLA/KUB] ! ! 52 HSO+O = SO2+H 4.500E+14 -0.4000 0.00 ! [96GLA/KUB] ! ! 53 HSO+O+M = HOSO+M 6.900E+19 -1.6100 800.20 ! [96GLA/KUB] ! ! 54 HSO+O = O+HOS 4.800E+08 1.0200 2687.47 ! [96GLA/KUB] ! ! 55 HSO+O = OH+SO 1.400E+13 0.1500 150.98 ! [96GLA/KUB] ! ! 56 HSO+OH = HOSHO 5.200E+28 -5.4400 1595.37 ! [96GLA/KUB] ! ! 57 HSO+OH = HOSO+H 5.300E+07 1.5700 1887.27 ! [00GLA/ALZ] ! ! 58 HSO+OH = SO+H2O 1.700E+09 1.0300 236.54 ! [96GLA/KUB] ! ! 59 HSO+O2 = SO2+OH 1.000E+12 0.0000 5032.71 ! [96GLA/KUB] ! ! 60 HSOH = SH+OH 2.800E+39 -8.7500 37846.00 ! [96GLA/KUB] ! ! 61 HSOH = S+H2O 5.800E+29 -5.6000 27428.28 ! [96GLA/KUB] ! ! 62 HSOH = H2S+O 9.800E+16 -3.4000 43532.97 ! [96GLA/KUB] ! ! 63 H2SO = H2S+O 4.900E+28 -6.6600 36084.55 ! [96GLA/KUB] ! ! 64 HOSO(+M) = H+SO2(+M) 1.700E+10 0.8000 23620.03 N2/1/ SO2/10/ H2O/10/ LOW / 1.500E+31 -4.53 24749.88 / TROE / 0.3000 1.0e-30 1e+30 / ! [00GLA/ALZ] ! ! 65 HOSO(+M) = HSO2(+M) 1.000E+09 1.0300 25163.56 N2/1/ SO2/10/ H2O/10/ LOW / 1.700E+35 -5.64 27881.23 / TROE / 0.4000 1.0e-30 1e+30 / ! [00GLA/ALZ] ! ! 66 HOSO+M = O+HOS+M 2.500E+30 -4.8000 59889.28 ! [96GLA/KUB] ! ! 67 HOSO+H = SO2+H2 3.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 68 HOSO+H = SO+H2O 6.300E-10 6.2900 -956.22 ! [00GLA/ALZ] ! ! 69 HOSO+OH = SO2+H2O 1.000E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 70 HOSO+O2 = HO2+SO2 1.000E+12 0.0000 503.27 ! [00GLA/ALZ] ! ! 71 HSO2+H = SO2+H2 3.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 72 HSO2+OH = SO2+H2O 1.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 73 HSO2+O2 = HO2+SO2 1.000E+13 0.0000 0.00 ! [00GLA/ALZ] ! ! 74 HSO2(+M) = H+SO2(+M) 2.000E+11 0.9000 9240.06 N2/1/ SO2/10/ H2O/10/ LOW / 3.500E+25 -3.29 9612.48 / ! [00GLA/ALZ] ! ! 75 HOSO2 = HOSO+O 5.400E+18 -2.3400 53497.74 ! [96GLA/KUB] ! ! 76 HOSO2 = SO3+H 1.400E+18 -2.9100 27629.59 ! [96GLA/KUB] ! ! 77 HOSO2+H = SO2+H2O 1.000E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 78 HOSO2+O = SO3+OH 5.000E+12 0.0000 0.00 ! [00GLA/ALZ] ! ! 79 HOSO2+OH = SO3+H2O 1.000E+12 0.0000 0.00 ! [96GLA/KUB] (estimate) ! ! 80 HOSO2+O2 = HO2+SO3 7.800E+11 0.0000 330.15 ! [96GLA/KUB] ! ! 81 HOSHO = HOSO+H 6.400E+30 -5.8900 37141.42 ! [96GLA/KUB] ! ! 82 HOSHO = SO+H2O 1.200E+24 -3.5900 29944.64 ! [96GLA/KUB] ! ! 83 HOSHO+H = HOSO+H2 1.000E+12 0.0000 0.00 ! [96GLA/KUB] ! ! 84 HOSHO+O = HOSO+OH 5.000E+12 0.0000 0.00 ! [96GLA/KUB] ! ! 85 HOSHO+OH = HOSO+H2O 1.000E+12 0.0000 0.00 ! [96GLA/KUB] ! ! ! ! ! extra reactions from our mechanism ! ! ! C+SO2 = CO+SO 4.156E+13 0.00 0.00 ! [91DOR/CAU] ! ! HOSO2+H = SO3+H2 1.0E+12 0.00 0.00 ! [91CHA/GOD] ! ! ! S+CH4 = SH+CH3 6.0e14 0 12078 ! estimate, based on [96GLA/KUB] value for S+H2 ! ! ! H2S+CH3 = CH4+SH 1.8E11 0 1177 ! linear fit to NIST values ! ! ! S+OH = SH+O 6.3e11 0.5 4030 ! [83WEN/WOO] ! ! ! C+H2S = CH+SH 1.2e14 0 4450 ! estimate by KJH ! ! ! O+COS = CO+SO 1.93e13 0 2329 ! fit to NIST data ! ! O+CS = CO+S 1.626E+14 0.00 759.94 ! [92ATK/BAU] ! ! ! COS+M = CO+S+M 1.43E14 0 30700 ! fit to NIST Data ! ! O+COS = CO2+S 5E+13 0.00 5530.45 ! [88SIN/CVE] ! ! ! SH+O2 = SO+OH 1.0e12 0 5032 ! [96GLA/KUB] estimate ! ! ! CH+SO = CO+SH 1.0e13 0.00 0.00 ! [89PFE/CHU] estimate ! ! ! ! SO3+S = SO+SO2 5.120E+11 0.00 0.00 ! [78MUL/SCH] ! ! ! ! SH+NO = SN+OH 1.0E+13 0.00 8901 ! [91CHA/GOD] estimate, modified by KJH for new calculation of delta H ! ! ! S+NO = SN+O 1e12 0.5 17500 ! [83WEN/WOO] ! ! ! SH+NH = SN+H2 1.0E+14 0.00 0.00 ! [91CHA/GOD] estimate ! ! ! N+SO = NO+S 6.31E+11 0.50 1010 ! [83WEN/WOO] estimate ! ! ! N+SH = SN+H 6.31E+11 0.50 4030 ! [83WEN/WOO] estimate ! ! ! ! !!SN+NO = N2+SO 1.0E+14 0.00 0.00 ! [91CHA/GOD] estimate ! SN+NO = N2+SO 1.807e10 0 0 ! new experimental measurement from Chemistry department in Leeds ! (SN+NO => products) ! ! SN+O2 = SO+NO 3e8 0 0 ! new experimental measurement from Chemistry department in Leeds ! (SN+O2 => products) ! ! SN+NO2=S+NO+NO 4.068e15 -0.9805 0 ! new experimental measurement from Chemistry department in Leeds ! (SN+NO2 => products) ! ! N+SN = N2+S 6.3e11 0.5 0 ! [83WEN/WOO] ! ! ! SO2+NO2 = NO+SO3 4.25e-19 8.9 3797 ! fit to all NIST data ! ! SO+NO2 = SO2+NO 8.432E+12 0.00 0.00 ! [92ATK/BAU] ! ! ! ! SN+O = SO+N 6.31E+11 0.50 4030 ! [83WEN/WOO] ! ! S+NH = SH+N 1.0E+13 0.00 0.00 ! [89PFE/CHU] estimate ! ! !NH+SO = NO+SH 1.0e13 0.00 0.00 ! [89PFE/CHU] estimate ! NH+SO = NO+SH 3.012e13 0 0 ! new experimental measurement from Chemistry department in Leeds ! (NH+SO => products) ! ! HSO+NO2 = HOSO+NO 5.8E12 0 0 ! [96GLA/KUB] ! ! ! ************ references ******************** ! ! ! ! ! [00GLA/ALZ] ! M.U. Alzueta, R. Bilbao and P. Glarborg ! submitted to combustion and flame, 2000 ! ! ! NIST ! Mallard WG, Westley F, Herron JT, Hampson RF ! NIST Chemical Kinetics Database, ver 6.0 ! NIST Standard Reference Data, Gaithersburg, MD (1994) ! (now 2nd quarter 1998) ! ! ! [91DOR/CAU] ! G. Dorthe, Ph. Caubet, Th. Vias, B. Barrere and J. Marchais ! J.Phys.Chem., 95,5109-5116,1991 ! ! ! [96GLA/KUB] ! P. Glarborg, D. Kubel, K. Dam-Johansen, H-M. Chiang and J.W. Bozzelli ! Int.J.Chem.Kinet., 28,773-790,1996 ! ! ! [91CHA/GOD] ! H.K. Chagger, P.R. Goddard, P.Murdoch and A.Williams ! Fuel, 70,1137,1991 ! ! ! [92YOS/KOS] ! M. Yoshimura, M. Koshi, H. Matsui, K. Kamiya and H. Umeyama, ! Chem.Phys.Lett., 199, 1992, vol 189 ! ! ! ! [91TYN/RAV] ! G.S. Tyndall and A.R. Ravishankara, ! Int.J.Chem.Kinet., 23,483,1991 ! ! ! [83WEN/WOO] ! J.O.L. Wendt, E.C. Wootan and T.L. Corley ! Combust. Flame, 49,261,1983 ! ! ! ! [92ATK/BAU] ! R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr and J. Troe ! J.Phys.Chem.Ref.Data, 21,1125,1992 ! ! ! [87CRA/MUR] ! W. Craven and J.N. Murrell ! J.Chem.Soc.Faraday Trans.2, 83,1733,1987 ! ! ! [80HIG/SAI] ! T. Higashihara, K. Saito and I. Murakami ! Bull.Chem.Soc.Jpn., 15,53,1980 ! ! ! [78MUL/SCH] ! C.H. Muller III, K. Schofield, M. Steinberg and H.P. Broida ! 17th. Int. Symp. Combust., 867,1978 ! ! END