! --------------------------------------------------------------------------------------------------------------------------------------- # ! --------------------------------------------------------------------------------------------------------------------------------------- # ! Reduced mechanism for CH4 and TiCL4 oxidation - Transport 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) ! --------------------------------------------------------------------------------------------------------------------------------------- # ! --------------------------------------------------------------------------------------------------------------------------------------- # #SpecName Dummy eps/k sigma Dummy Dummy Dummy N2 0 256.738 3.707 0.000 0.000 0.000 AR 0 315.374 4.167 0.000 0.000 0.000 H 0 37.322 1.237 0.000 0.000 0.000 H2 0 55.791 1.555 0.000 0.000 0.000 H2O 0 198.720 3.204 0.000 0.000 0.000 O 0 185.502 3.081 0.000 0.000 0.000 OH 0 192.193 3.144 0.000 0.000 0.000 CL2 0 439.902 5.035 0.000 0.000 0.000 CLO 0 365.240 4.530 0.000 0.000 0.000 CL 0 294.279 4.006 0.000 0.000 0.000 TICL3 0 690.385 6.507 0.000 0.000 0.000 TIOCL2 0 638.454 6.224 0.000 0.000 0.000 H2O2 0 287.300 3.952 0.000 0.000 0.000 O2 0 277.297 3.873 0.000 0.000 0.000 TIO2CL3 0 770.164 6.925 0.000 0.000 0.000 HO2 0 282.331 3.913 0.000 0.000 0.000 TICL2 0 593.330 5.970 0.000 0.000 0.000 CH 0 164.587 2.878 0.000 0.000 0.000 HCO 0 262.003 3.750 0.000 0.000 0.000 CH2 0 171.862 2.950 0.000 0.000 0.000 CH2O 0 267.244 3.792 0.000 0.000 0.000 CH2(S) 0 171.862 2.950 0.000 0.000 0.000 CH3OH 0 277.508 3.874 0.000 0.000 0.000 CO 0 256.685 3.706 0.000 0.000 0.000 CH3 0 178.921 3.018 0.000 0.000 0.000 CH4 0 185.784 3.084 0.000 0.000 0.000 CH3O 0 272.411 3.834 0.000 0.000 0.000 C2H6 0 267.460 3.794 0.000 0.000 0.000 C2H5 0 262.223 3.751 0.000 0.000 0.000 C2H4 0 256.908 3.708 0.000 0.000 0.000 HCL 0 299.103 4.043 0.000 0.000 0.000 CO2 0 333.594 4.302 0.000 0.000 0.000 C2H2 0 246.032 3.618 0.000 0.000 0.000 C2H3 0 251.513 3.664 0.000 0.000 0.000 CCL4 0 689.336 6.502 0.000 0.000 0.000 CCL3 0 592.159 5.963 0.000 0.000 0.000 CHCL3 0 595.078 5.980 0.000 0.000 0.000 CHCL2 0 485.081 5.324 0.000 0.000 0.000 CH2CL2 0 488.451 5.345 0.000 0.000 0.000 CH2CL 0 357.046 4.472 0.000 0.000 0.000 CH3CL 0 361.247 4.502 0.000 0.000 0.000 TICL4 0 778.415 6.967 0.000 0.000 0.000 TIOCL3 0 731.063 6.723 0.000 0.000 0.000 TI2O2CL6 0 1092.829 8.451 0.000 0.000 0.000 TI2O2CL4 0 954.392 7.824 0.000 0.000 0.000 TIO2CL2 0 681.377 6.459 0.000 0.000 0.000 TI2O3CL3 0 913.815 7.633 0.000 0.000 0.000 TI3O4CL4 0 1109.421 8.523 0.000 0.000 0.000 TI2O3CL2 0 836.280 7.257 0.000 0.000 0.000 TI5O6CL8 0 1545.694 10.294 0.000 0.000 0.000 TIO2(RU) 0 471.338 5.237 0.000 0.000 0.000