Multi-Scale Modeling and Controlled Synthesis of Titania Nanoparticles.

      Аннотация: The Chemical and Manufacturing Industry is expected to benefit from the results of this work which proposed and implemented a tailor-made scheme for the continuous synthesis of Titania nanoparticles to develop a process with improved energy efficiency, predictable particle size, narrower size distribution, polymorph selectivity, and better controllability. The study investigated and modelled six polymorphs of Titania: Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, under constant pressure. The simulated thermodynamic, mechanical and optical properties compared favourably with known references and were used to simulate stable optimized nanoparticles. The simulated properties were used as parameters to model the network reactor system comprising of a spinning disc in the aerosol reacting volume, CSTR in the “sol” volume and settling volume according to the two-step reaction chemistry for precipitating TiO2 in a pilot scale set-up was used to validate the simulated results. The results led to an overall conclusion that the SD-CSTR is a more efficient reactor mode for the continuous synthesis of TiO2.

Ключевые слова: molecular modelling, Multi-Scale Modelling, Titania Nanoparticles