Definition of a procedure for mechanistic modelling of TiO2 nanoparticle photocatalysis based on computational fluid dynamics

In this work, the definition of a procedure for the mechanistic modelling of TiO2 nanoparticle photocatalysis based on computational fluid dynamics (CFD) is discussed. In particular, the degradation of a model compound, terephthalic acid, in a batch photocatalytic reactor at the lab scale has been identified as an interesting case study. The three chemical-physical phenomena occurring in the photoreactor volume have been modelled by means of experimental data collected in laboratory tests or reported in literature. As for the computational tools, a general-purpose CFD software, ANSYS Fluent, has been used in combination with Mathworks MATLAB for coding the model and computing numerical simulations. A reliable and reproducible methodology for the mechanistic modelling of TiO2 nanoparticle photocatalysis was defined and validated, in which the mutual interactions of radiation transfer, fluid dynamics and chemical reactions were considered, allowing for significant advances in the design of optimized scaled-up photoreactors