Compartmental models for continuous flow reactors derived from CFD simulations.

Reactor modeling is of major interest in environmental technology. In this context, new contaminants with higher degradation requirements increase the importance of reactor hydraulics. CFD (Computational Fluid Dynamics) may meet this challenge but is expensive for everyday use. In this paper, we provide research and practice with a methodology designed to automatically reduce the complexity of such a high-dimensional flow model to a compartmental model. The derivation is based on the concentration field of a reacting species which is included in the steady state CFD simulation. While still capturing the most important flow features, the compartmental model is fast, easy to use, and open for process modeling with yet unknown compounds. The inherent overestimation of diffusion by compartmental models has been corrected by locally adjusting turbulent fluxes. We successfully applied the methodology to the ozonation process and experimentally verified it with tracer experiments. The loss of information was quantified as a deviation from CFD performance prediction for different reactions. With increasing discretisation of the compartmental model, these deviations diminish. General advice on the necessary discretisation is given.