Numerical assessment of diffusion–convection–reaction model for the catalytic abatement of phenolic wastewaters in packed-bed reactors under trickling flow conditions

Computational fluid dynamics (CFD) modeling of trickle-bed reactors with detailed interstitial flow solvers has remained elusive mostly due to the extreme CPU and memory intensive constraints. Here, we developed a comprehensible and scalable CFD model based on the conservative unstructured finite volume methodology to bring new insights from the perspective of catalytic reactor engineering to gas–liquid–solid catalytic wet oxidation. First, the heterogeneous flow constitutive equations of the trickle bed system have been derived by means of diffusion–convection–reaction model coupled within a Volume-of-Fluid framework. The multiphase model was investigated to gain further evidence on how the effect of process variables such as liquid velocity, surface tension and wetting phenomena affect the overall performance of high-pressure trickle-bed reactor. Second, as long as the application of under-relaxation parameters, mesh density, and time stepping strategy play a major role on the final corroboration, several computational runs on the detoxification of liquid pollutants were validated accordingly and evaluated in terms of convergence and stability criteria. Finally, the analysis of spatial mappings for the reaction properties enables us to identify the existence of relevant dry zones and unveil the channeling phenomena within in the trickle-bed reactor.