! --------------------------------------------------------------------------------------------------------------------------------------- # ! --------------------------------------------------------------------------------------------------------------------------------------- # ! Reduced mechanism for CH4 and TiCL4 oxidation - Thermodata file ! Original reactions taken from: ! - West, R. H. et al., First-principles thermochemistry for the production of TiO2 from TiCl4. J. Phys. Chem. A 2007a, 111, 3560–3565. ! - West, R. H. et al., A detailed kinetic model for combustion synthesis of titania from TiCl4. Combust. Flame 2009, 156, 1764–1770. ! - Bowman, C. et al. GRI-Mech2.11,http://www.me.berkeley. edu/gri_mech/ ! - Shah, J. J. and Fox, R. O. Computational fluid dynamics simulation of chemical reactors: Application of in situ adaptive tabulation ! to methane thermochlorination chemistry. Ind. Eng. Chem. Res. 1999, 38, 4200–4212. ! Detailed on the reduction procedure can be found in Mehta, Fox, Pepiot, IECR 2015 (in review) ! --------------------------------------------------------------------------------------------------------------------------------------- # ! --------------------------------------------------------------------------------------------------------------------------------------- # THERMO 300 1000 5000 N2 000000N 2H 0CL 0C 0G 300 5000 1000 1 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 -9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824040E-03-3.96322200E-06 3 5.64151500E-09-2.44485400E-12-1.02089990E+03 3.95037200E+00 4 AR 000000AR 1H 0CL 0C 0G 300 5000 1000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600000E+00 4 H 000000H 1O 0CL 0C 0G 300 5000 1000 1 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 H2 000000H 2O 0CL 0C 0G 300 5000 1000 1 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 -9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 H2O 000000H 2O 1CL 0C 0G 300 5000 1000 1 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 -3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 -5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 O 000000H 0O 1CL 0C 0G 300 5000 1000 1 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 OH 000000H 1O 1CL 0C 0G 300 5000 1000 1 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 -3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 CL2 000000H 0O 0CL 2C 0G 300 5000 1000 1 4.32647300E+00 1.86898810E-04-8.04226380E-08 1.53969120E-11-1.08988830E-15 2 -1.34754910E+03 1.97618690E+00 2.88977940E+00 6.57430960E-03-1.13189250E-05 3 9.10567170E-09-2.80357950E-12-1.07046420E+03 8.80288590E+00 4 CLO 000000H 0O 1CL 1C 0G 300 5000 1000 1 4.16569649E+00 3.56061766E-04-1.26688200E-07 1.32181444E-11 0.00000000E+00 2 1.33737368E+04 2.68440029E+00 2.91869600E+00 4.66485700E-03-5.65482500E-06 3 3.13110800E-09-6.51547800E-13 1.36598890E+04 8.87723800E+00 4 CL 000000H 0O 0CL 1C 0G 300 5000 1000 1 2.95037120E+00-4.04225400E-04 1.53011940E-07-2.68181560E-11 1.78169680E-15 2 1.36976040E+04 3.08660160E+00 1.95824630E+00 3.81768670E-03-6.60521540E-06 3 4.80356090E-09-1.30015720E-12 1.38843080E+04 7.81251760E+00 4 TICL3 000000H 0O 0CL 3TI 1G 300 5000 1000 1 9.67839910E+00 5.13491400E-04-2.62992050E-07 2.25879610E-11 9.90880320E-15 2 -6.27732150E+04-1.42794040E+01 8.42369917E+00 5.16527344E-03-5.81236514E-06 3 2.18478774E-09 0.00000000E+00-6.25331832E+04-8.20759548E+00 4 TIOCL2 000000H 0O 1CL 2TI 1G 300 5000 1000 1 7.99717400E+00 3.54183100E-03-2.50095600E-06 7.92439100E-10-9.32808100E-14 2 -7.44819500E+04-6.29393900E+00 5.39498288E+00 1.38386060E-02-1.51946519E-05 3 5.69827029E-09 0.00000000E+00-7.40420284E+04 6.07283609E+00 4 H2O2 000000H 2O 2CL 0C 0G 300 5000 1000 1 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 -1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 -2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 O2 000000H 0O 2CL 0C 0G 300 5000 1000 1 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 -1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 TIO2CL3 000000H 0O 2CL 3TI 1G 300 5000 1000 1 1.27959100E+01 5.61692200E-03-3.93748200E-06 1.24022600E-09-1.45287300E-13 2 -9.71773000E+04-2.61274700E+01 6.76548567E+00 2.98893319E-02-3.42457415E-05 3 1.31612126E-08 0.00000000E+00-9.61896316E+04 2.40096130E+00 4 HO2 000000H 1O 2CL 0C 0G 300 5000 1000 1 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 -2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 TICL2 000000H 0O 0CL 2TI 1G 300 5000 1000 1 7.39575050E+00 3.22381990E-04-3.72777630E-07 1.85565600E-10-3.19963000E-14 2 -2.58948320E+04-6.47826860E+00 7.17961629E+00 1.13996729E-03-1.32754932E-06 3 5.06889892E-10 0.00000000E+00-2.58559635E+04-5.44057303E+00 4 CH 000000H 1O 0CL 0C 1G 300 5000 1000 1 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 HCO 000000H 1O 1CL 0C 1G 300 5000 1000 1 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 -1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 CH2 000000H 2O 0CL 0C 1G 300 5000 1000 1 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 -3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 CH2O 000000H 2O 1CL 0C 1G 300 5000 1000 1 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 -1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 -3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 CH2(S) 000000H 2O 0CL 0C 1G 300 5000 1000 1 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 -6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 CH3OH 000000H 4O 1CL 0C 1G 300 5000 1000 1 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 -2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 -7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 CO 000000H 0O 1CL 0C 1G 300 5000 1000 1 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 -1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 CH3 000000H 3O 0CL 0C 1G 300 5000 1000 1 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 -6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 CH4 000000H 4O 0CL 0C 1G 300 5000 1000 1 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 -9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 -4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 CH3O 000000H 3O 1CL 0C 1G 300 5000 1000 1 3.77079900E+00 7.87149700E-03-2.65638400E-06 3.94443100E-10-2.11261600E-14 2 1.27832520E+02 2.92957500E+00 2.10620400E+00 7.21659500E-03 5.33847200E-06 3 -7.37763600E-09 2.07561000E-12 9.78601100E+02 1.31521770E+01 4 C2H6 000000H 6O 0CL 0C 2G 300 5000 1000 1 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 -1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 -7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 C2H5 000000H 5O 0CL 0C 2G 300 5000 1000 1 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 -5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 C2H4 000000H 4O 0CL 0C 2G 300 5000 1000 1 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 -6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 HCL 000000H 1O 0CL 1C 0G 300 5000 1000 1 2.75757670E+00 1.45387370E-03-4.79646970E-07 7.77909430E-11-4.79573770E-15 2 -1.19137660E+04 6.52197220E+00 3.46376470E+00 4.76484230E-04-2.00301220E-06 3 3.31714370E-09-1.44958180E-12-1.21443520E+04 2.66428280E+00 4 CO2 000000H 0O 2CL 0C 1G 300 5000 1000 1 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 -4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 C2H2 000000H 2O 0CL 0C 2G 300 5000 1000 1 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 C2H3 000000H 3O 0CL 0C 2G 300 5000 1000 1 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 -3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 CCL4 000000H 0O 0CL 4C 1G 300 5000 1000 1 1.16990090E+01 1.39699860E-03-5.99575810E-07 1.14591610E-10-8.10174040E-15 2 -1.54088490E+04-3.06233930E+01 3.04350280E+00 3.83360960E-02-6.34074450E-05 3 4.95954920E-08-1.49647240E-11-1.36658360E+04 1.08770850E+01 4 CCL3 000000H 0O 0CL 3C 1G 300 5000 1000 1 9.04296530E+00 1.02800790E-03-4.41288110E-07 8.43494490E-11-5.96408030E-15 2 6.08898870E+03-1.66207430E+01 2.70948750E+00 2.79412840E-02-4.60015210E-05 3 3.58329050E-08-1.07740850E-11 7.36905800E+03 1.37720570E+01 4 CHCL3 000000H 1O 0CL 3C 1G 300 5000 1000 1 8.80004230E+00 4.02123320E-03-1.59701670E-06 2.89877990E-10-1.97711130E-14 2 -1.56104850E+04-1.64092220E+01 2.48252800E+00 2.70692590E-02-3.54461150E-05 3 2.38148610E-08-6.42616730E-12-1.41339170E+04 1.48670820E+01 4 CHCL2 000000H 1O 0CL 2C 1G 300 5000 1000 1 6.83678710E+00 2.92721780E-03-1.13353130E-06 2.02060400E-10-1.35999980E-14 2 9.16582940E+03-6.55344550E+00 2.86195110E+00 1.89057740E-02-2.70267290E-05 3 1.98456540E-08-5.76771610E-12 1.00223780E+04 1.27624560E+01 4 CH2CL2 000000H 2O 0CL 2C 1G 300 5000 1000 1 6.16564140E+00 6.36911760E-03-2.47835540E-06 4.43293600E-10-2.99100160E-14 2 -1.39468270E+04-5.27552690E+00 1.65294660E+00 1.92613900E-02-1.56907600E-05 3 5.68594490E-09-4.39734340E-13-1.27048310E+04 1.79659000E+01 4 CH2CL 000000H 2O 0CL 1C 1G 300 5000 1000 1 4.73751390E+00 4.71318800E-03-1.77784990E-06 3.10701060E-10-2.05991670E-14 2 1.25260380E+04 6.91178180E-01 2.40800450E+00 1.39826020E-02-1.68549860E-05 3 1.18132800E-08-3.38594660E-12 1.30439770E+04 1.20591570E+01 4 CH3CL 000000H 3O 0CL 1C 1G 300 5000 1000 1 3.66598860E+00 8.55714950E-03-3.28693680E-06 5.82285760E-10-3.90038520E-14 2 -1.15830160E+04 4.18710120E+00 2.40154280E+00 6.19696330E-03 1.09027940E-05 3 -1.63967560E-08 6.37493910E-12-1.09064150E+04 1.22430990E+01 4 TICL4 000000H 0O 0CL 4TI 1G 300 5000 1000 1 1.22022980E+01 1.00319680E-03-4.77885860E-07 9.87788250E-11-7.41646550E-15 2 -9.55928910E+04-2.74338110E+01 8.84324823E+00 1.26719525E-02-1.37308316E-05 3 5.03460210E-09 0.00000000E+00-9.48860096E+04-1.09197287E+01 4 TIOCL3 000000H 0O 1CL 3TI 1G 300 5000 1000 1 1.14433800E+01 2.78592600E-03-1.97145000E-06 6.23588000E-10-7.31744600E-14 2 -8.04648000E+04-2.05086300E+01 6.51839909E+00 2.25564561E-02-2.66643929E-05 3 1.03978073E-08 0.00000000E+00-7.96522929E+04 2.81150756E+00 4 TI2O2CL6 000000H 0O 2CL 6TI 2G 300 5000 1000 1 2.36114600E+01 8.01745300E-03-5.77117000E-06 1.85090000E-09-2.19638100E-13 2 -1.88275800E+05-6.94977200E+01 1.10640232E+01 5.90558909E-02-6.99860972E-05 3 2.73551881E-08 0.00000000E+00-1.86262606E+05-1.03104102E+01 4 TI2O2CL4 000000H 0O 2CL 4TI 2G 300 5000 1000 1 1.84391600E+01 5.98121300E-03-4.02556000E-06 1.22361200E-09-1.39069000E-13 2 -1.92647700E+05-5.32908600E+01 7.50764127E+00 4.81528957E-02-5.54353002E-05 3 2.12541192E-08 0.00000000E+00-1.90700883E+05-9.57019345E-01 4 TIO2CL2 000000H 0O 2CL 2TI 1G 300 5000 1000 1 1.08286700E+01 3.37757400E-03-2.13598700E-06 6.17161500E-10-6.72855500E-14 2 -7.06567500E+04-2.19394000E+01 5.08831281E+00 2.41212703E-02-2.63350224E-05 3 9.74557228E-09 0.00000000E+00-6.95174556E+04 6.00977912E+00 4 TI2O3CL3 000000H 0O 3CL 3TI 2G 300 5000 1000 1 1.89580700E+01 4.69684300E-03-2.94651500E-06 8.44904800E-10-9.14951700E-14 2 -1.76676500E+05-5.46069400E+01 5.48376200E+00 7.05786000E-02-1.27716900E-04 3 1.07720100E-07-3.46450200E-11-1.74364100E+05 7.98600000E+00 4 TI3O4CL4 000000H 0O 4CL 4TI 3G 300 5000 1000 1 2.54966900E+01 8.93629000E-03-5.85025800E-06 1.73854800E-09-1.93969000E-13 2 -2.85062800E+05-8.40222900E+01 8.52868306E+00 7.28421976E-02-8.25640834E-05 3 3.13205038E-08 0.00000000E+00-2.81910754E+05-2.26958957E+00 4 TI2O3CL2 000000H 0O 3CL 2TI 2G 300 5000 1000 1 1.50386900E+01 6.43789100E-03-4.22594200E-06 1.25981300E-09-1.40995100E-13 2 -1.65020600E+05-3.97299200E+01 5.51568647E+00 4.19885256E-02-4.66172055E-05 3 1.74824504E-08 0.00000000E+00-1.63226351E+05 6.25486048E+00 4 TI5O6CL8 000000H 0O 6CL 8TI 5G 300 5000 1000 1 4.43629200E+01 1.85170300E-02-1.28386100E-05 3.99862200E-09-4.63614800E-13 2 -4.96804300E+05-1.60083000E+02 1.68985801E+01 1.26271625E-01-1.45491166E-04 3 5.58973077E-08 0.00000000E+00-4.92067133E+05-2.92098441E+01 4 TIO2(RU) 000000H 0O 2CL 0TI 1G 300 5000 1000 1 6.84891510E+00 4.24634610E-03-3.00889840E-06 1.06025190E-09-1.43795970E-13 2 -1.15992460E+05-3.45141060E+01-1.61175170E-01 3.79666600E-02-6.51547500E-05 3 5.25521360E-08-1.62000510E-11-1.14788970E+05-1.88740350E+00 4