Recent advances in numerical modeling of catalytic monolith reactors

Abstract

This work focuses on the development and improvement of numerical tools for the simulation of catalytic monolith reactors. These simulations cover detailed descriptions of reaction mechanisms, transport in gas-phase and washcoats, fluid flow in single channels, and the entire reactor. In DETCHEM MONOLITH, the concept of building a transient model of the monolith reactor by the calculation of steady-state solutions of representative channels has been improved. Thus, simulations with inlet conditions varying in space and time become feasible. Furthermore, reactors with alternating channel properties can be considered. Another extension concerns storage catalysts that accounts for transient surface coverages of the storage medium. As example, three numerical studies are shown: a catalytic combustion device with alternating active and inactive channels, a catalytic combustion monolith with spatially varying inlet conditions, and a NO x storage catalyst with alternating inlet conditions.