Catalytic flow with a coupled Finite Difference -- Lattice Boltzmann scheme

TL;DR

This paper introduces a comprehensive coupled finite difference and lattice Boltzmann scheme to model complex heat and mass transport in catalytic porous structures, enabling detailed simulation of reactive gas flows.

Contribution

It presents a novel coupled thermal FD-LBM model that integrates chemical reactions and heat transfer in catalytic porous media.

Findings

Validated the model through benchmarking of macroscopic transport.

Demonstrated conservation of enthalpy across interfaces.

Simulated water-gas-shift reaction in microporous catalysts.

Abstract

Many catalyst devices employ flow through porous structures, which leads to a complex macroscopic mass and heat transport. To unravel the detailed dynamics of the reactive gas flow, we present an all-encompassing model, consisting of thermal lattice Boltzmann model by Kang et al., used to solve the heat and mass transport in the gas domain, coupled to a finite differences solver for the heat equation in the solid via thermal reactive boundary conditions for a consistent treatment of the reaction enthalpy. The chemical surface reactions are incorporated in a flexible fashion through flux boundary conditions at the gas-solid interface. We scrutinize the thermal FD-LBM by benchmarking the macroscopic transport in the gas domain as well as conservation of the enthalpy across the solid-gas interface. We exemplify the applicability of our model by simulating the reactive gas flow through a microporous material catalysing the so-called water-gas-shift reaction.