Comprehensive multiphysics modeling of photocatalytic processes by computational fluid dynamics based on intrinsic kinetic parameters determined in a differential photoreactor

- Intrinsic kinetic parameters determined in an optically differential photoreactor.
- Predictive multiphysics CFD simulation of an annular photocatalytic reactor.
- Good correlation between experimental and simulation results for velocity field.
- Optimal TiO2 concentration calculated by radiation absorption simulation.
- Successful experimental validation of CFD conversion predictions with error <10%.

This work describes the procedure for the simulation of the operation of a photocatalytic reactor by using a multiphysics computational fluid dynamics (CFD) model based on the determination of the intrinsic kinetics parameters in an optically differential photoreactor. The model includes the rigorous description of the hydrodynamics, radiation transfer, mass transport and chemical reaction rate based on a mechanistic kinetic model. Possible existence of dead and recirculation zones has been identified from the flow field, showing a non-uniform flow through the reactor domain. The theoretical laminar profile is not reached due to the short length of the annular core and the departure from the ideal models has been quantified. The predicted velocity field has been experimentally validated with good agreement by injecting a tracer. The radiation field was simulated for slurry TiO2 suspensions with concentrations between 0.005 and 5 g·L−1, showing an optimum catalyst loading around 0.1-0.2 g·L−1. Above this value, the increase in the absorption of radiation is negligible, whereas a more non-uniform radiation profile develops, keeping the most external regions of the reactor in the dark. The results of photocatalytic activity, using methanol oxidation as test reaction, showed good agreement between model predictions and experimental data, with errors between 2% and 10% depending on the catalyst concentration. The successful validation confirms not only the scientific background of the model, but also supports its applicability for engineering purposes in the design and optimization of large scale photocatalytic reactor to overcome some of limitations hindering the industrial development of this technology.