(433d) Particle-Resolved CFD Modeling of Packed Bed Reactors: Application to Methane Conversion Processes

The performance of a heterogeneous catalytic process is the result of a complex interaction of phenomena at very different time and length scales. Even in the simplest reactor configurations (i.e., a packed bed reactor), conversion and selectivities are affected by transport phenomena at the pellet scale as well as concentration, temperature, pressure and velocity gradients at the reactor scale. Fundamental multi-scale modeling is a key element to obtain a better understanding of various gas-solid (catalytic) processes, to optimize existing reactor configurations and develop novel reactor concepts.

Previously, we developed catchyFOAM (CATalytic CHemistrY FOAM), a combination of tools as an extension to the open-source CFD-package OpenFOAM, specifically for Euler-Euler simulations of catalytic packed and fluidized bed reactors using detailed microkinetic mechanisms for both the gas phase and catalytic surface chemistry. The combination of Euler-Euler simulations with detailed chemistry is already a major step forward to improve and design gas-solid catalytic processes, but it is still a rather qualitative method because of the unphysical nature of the closure laws in the Euler-Euler approach. With today’s capabilities in computational power it is gradually becoming possible to use a particle-scale approach for simulating the solid phase in reactive gas-solid systems. Therefore, in this contribution we will show the benefit of dynamic particle-resolved packed bed reactor simulations using a new multi-region CFD approach within catchyFOAM. The new modeling approach is applied to reactor simulations of two catalytic methane conversion technologies: dry reforming (DRM) and oxidative coupling of methane (OCM). Detailed kinetic mechanisms are hereby used for the heterogeneous catalytic chemistry, and in case of OCM also for the gas-phase chemistry.