CatchyCFDEM: Open-source microkinetic modeling of heterogeneous catalysis in Eulerian-Lagrangian CFD applied to oxidative coupling of methane

Abstract

This work introduces catchyCFDEM, an OpenFOAM-based open-source CFD-DEM framework designed for simulating reactive gas–solid fluidized beds with both gas-phase chemistry and heterogeneous catalytic chemistry. A convective gas–solid heat transfer model is implemented and validated using experimental data gathered in a non-reactive pseudo-2D fluidized bed. Catalytic chemistry including different levels of complexity are included: pseudo-homogeneous, heterogeneous without mass transfer, and heterogeneous with diffusive mass transfer. Verification studies are performed by simulating a packed bed reactor using catchyCFDEM and comparing mass fraction profiles to a 1D plug flow simulation in Cantera. To enhance the computational efficiency of the resource-intensive reactive CFD-DEM simulations, speed-up algorithms such as Particle Agglomeration (PA) and in-situ adaptive tabulation (ISAT) are integrated in catchyCFDEM. As a case study, a gas–solid vortex reactor (GSVR) is simulated using the validated framework. The applicability of the GSVR for the oxidative coupling of methane (OCM) is evaluated based on an isothermal analysis evaluating the influence of several operational and geometrical parameters on the process. Finally, a proof-of-concept adiabatic simulation of the GSVR is presented. The catchyCFDEM framework is made publicly available on GitHub.