Cell agglomeration algorithm for coupling microkinetic modeling and steady-state CFD simulations of catalytic reactors

We propose the application of a Cell Agglomeration (CA) algorithm for coupling detailed microkinetic models with multi-region steady-state Computational Fluid Dynamics (CFD) simulations of catalytic reactors. This numerical methodology - originally developed for dynamic CFD simulation with detailed gas-phase kinetics - is herein applied in the context of steady-state microkinetic CFD simulations of catalytic reactors by exploiting the particular structure of the governing equations of the adsorbed species, which are characterized by the absence of the transport term. The potentialities of the method are assessed by the analysis of different reactor geometries and microkinetic mechanisms in a wide range of operating conditions. Our tests show this method to allow for a reduction of the computational time up to an order of magnitude. Thus, the CA algorithm turns out to be a useful tool to enable the detailed and fundamental simulation of catalytic devices in steady-state conditions. (C) 2016 Elsevier Ltd. All rights reserved.