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Preprint 55 Published

25th January, 2008

Preprint 55, "A Detailed Kinetic model for Combustion Synthesis of Titania from TiCl4", has been published on the CoMo Group website.


Figure for Preprint 55 showing simulation results compared with data from the literature.Building on the group's previous work on the gas phase reactions involved in the combustion of titanium tetrachloride, Richard West et al. present a new improved mechanism. Some of the intermediate reaction rates were improved using a computational quantum chemistry technique called Density Functional Theory and some new reactions were included. This new mechanism was then coupled to the group's population balance solver (SWEEP) and compared to experiments in the literature. There is an encouraging agreement between predicted and measured rates. Further to this, surface reactions are shown to be more significant than the gas phase in a tubular reactor of small diameter (under 5 cm). This sets out a course for further work in which the surface reactions may be modelled in as detailed a way as the gas phase.