First-principles thermochemistry for the combustion of TiCl4 in a methane flame

Proceedings of the Combustion Institute

Volumn 33, Issue 1, 2011, Pages 493-500

  Totton, Tim S ^a   Shirley, Raphael ^a   Kraft, Markus ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Flame; Quantum chemistry; Thermochemistry; Titanium dioxide; Titanium tetrachloride

Indexed keywords

ENTHALPIES OF FORMATION; EQUILIBRIUM CALCULATION; EQUILIBRIUM COMPOSITIONS; FIRST-PRINCIPLES; FLAME; HIGH TEMPERATURE; INDUSTRIAL PROCESSS; KINETIC MODELS; METHANE FLAME; NEW SPECIES; SIGNIFICANT IMPACTS; SUPPLEMENTARY DATA; THERMOCHEMICAL DATA; TIO; TITANIUM TETRACHLORIDE; TITANIUM TETRACHLORIDES;

CHLORINE; DENSITY FUNCTIONAL THEORY; METHANE; OXIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; STATISTICAL MECHANICS; THERMOCHEMISTRY; TITANIUM; TITANIUM DIOXIDE;

COMBUSTION;

EID: 78650879002     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2010.05.011     Document Type: Article

References (33)

1. J. Emsley Molecules at an Exhibition 1999 Oxford University Press
2. 2, US Patent 5,508,015, 1996.
3. J.C. Deberry, M. Robinson, M. Pomponi, A.J. Beach, Y. Xiong, K. Akhtar, Controlled vapor phase oxidation of titanium tetrachloride to manufacture titanium dioxide, US Patent 6,387,347, 2002.
4. J.C. Magyar, A.J. Morris, G.D. Wootten, W.A. Yuill, Method and apparatus for producing titanium dioxide, US Patent 6,207,131, 2006.
5. B. Karlemo, P. Koukkari, and J. Paloniemi Formation of gaseous intermediates in titanium(IV) chloride plasma oxidation Plasma Chem. Plasma Process. 16 1996 59 77 10.1007/BF01465217
6. 4 J. Phys. Chem. A 111 18 2007 3560 3565 10.1021/jp0661950
7. 4 Ind. Eng. Chem. Res. 46 19 2007 6147 6156 10.1021/ie0706414
8. 4 Combust. Flame 156 2009 1764 1770 10.1016/j.combustflame.2009.04.011
9. 3 mixture J. Phys. Chem. A 113 49 2009 13790 13796 10.1021/jp905244w
10. 2 diffusion flame J. Aerosol Sci. 32 9 2001 1045 1067
11. 2 nanoparticles by propane/air turbulent flame CVD process Particuology 7 3 2009 204 210 10.1016/j.partic.2009.03.003
12. 2 particles by in-situ FTIR spectroscopy and thermophoretic sampling Combustion Flame 124 4 2001 560 572
13. H. Kammler, R. Jossen, P. Morrison, S. Pratsinis, and G. Beaucage The effect of external electric fields during flame synthesis of titania Powder Technol. 135 1 2003 310 320
14. G.P. Smith, D.M. Golden, M. Frenklach, et al., GRI-Mech 3.0, Software Package, 2008, available at http://me.berkeley.edu/gri-mech/.
15. W. Phadungsukanan, S. Shekar, R. Shirley, M. Sander, R.H. West, and M. Kraft First-principles thermochemistry for silicon species in the decomposition of tetraethoxysilane J. Phys. Chem. A 113 31 2009 9041 9049 10.1021/jp905494s
16. R. Guha, M.T. Howard, and G.R. Hutchison The blue obelisk interoperability in chemical informatics J. Chem. Inf. Model. 46 3 2006 991 998 10.1021/ci050400b
17. N. O'Boyle, C. Morley, and G. Hutchison Pybel: a python wrapper for the openbabel cheminformatics toolkit Chem. Cent. J. 2 1 2008 5 10.1186/1752-153X-2- 5
18. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy Development and assessment of new exchange-correlation functionals J. Chem. Phys. 109 15 1998 6264 6271 10.1063/1.477267
19. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople Self-consistent molecular-orbital methods. xx. Basis set for correlated wave-functions J. Chem. Phys. 72 1980 650 654
20. A.D. McLean, and G.S. Chandler Contracted gaussian-basis sets for molecular calculations. i. 2nd row atoms, z = 11-18 J. Chem. Phys. 72 1980 5639 5648
21. A.J. Wachters Gaussian basis set for molecular wavefunctions containing third-row atoms J. Chem. Phys. 52 1970 1033 1036 10.1063/1.1673095
22. P.J. Hay Gaussian basis sets for molecular calculations. the representation of 3D orbitals in transition-metal atoms J. Chem. Phys. 66 1977 4377 4384 10.1063/1.433731
23. K. Raghavachari, and G.W. Trucks Highly correlated systems-excitation- energies of 1st row transition-metals Sc-Cu J. Chem. Phys. 91 1989 1062 1065
24. A.D. Boese, J.M.L. Martin, and N.C. Handy The role of the basis set: assessing density functional theory J. Chem. Phys. 119 6 2003 3005 3014 10.1063/1.1589004
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision C.02, 2004, Gaussian, Inc., Wallingford, CT, 2003.
26. S. Gordon, B.J. McBride, Computer program for calculation of complex chemical equilibrium composition, rocket performance, incident and reflected shocks and chapman-jouguet detonations, Tech. Rep. NASA-SP-273, NASA, Glenn Research Center, Cleveland, OH, 1976, available at http://hdl.handle.net/2060/ 19780009781.
27. D.G. Goodwin, An open source, extensible software suite for CVD process simulation, in: M. Allendorff, F. Maury, F. Teyssandier (Eds.), Chemical Vapor Deposition XVI and EUROCVD 14, Vol. 2003-08 of ECS Proceedings, The Electrochemical Society, Pennington, New Jersey, USA, 2003, pp. 155-162, available at code.google.com/p/cantera/.
28. D. Weininger SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules J. Chem. Inf. and Comput. Sci. 28 1 1988 31 36 10.1021/ci00057a005
29. D. Weininger, A. Weininger, and J. Weininger SMILES. 2. Algorithm for generation of unique SMILES notation J. Chem. Inf. Comput. Sci. 29 2 1989 97 101 10.1021/ci00062a008
30. W.J. Hehre, R. Ditchfield, L. Radom, and J.A. Pople Molecular orbital theory of the electronic structure of organic compounds. v. molecular theory of bond separation J. Am. Chem. Soc. 92 16 1970 4796 4801 10.1021/ja00719a006
31. B.J. McBride, M.J. Zehe, S. Gordon, Tech. Rep. TP-2002-211556, NASA, Glenn Research Center, Cleveland, OH, 2002, available at http://hdl.handle.net/ 2060/20020085330.
32. M.W. Chase Jr., NIST-JANAF thermochemical tables, fourth edition, J. Phys. Chem. Ref. Data Monograph 9 (1998) I-II.
33. J. Cox, D. Wagman, and V. Medvedev CODATA Key Values for Thermodynamics 1984 Hemisphere Publishing Corp. New York