Multiscale Modeling of a Packed Bed Chemical Looping Reforming (PBCLR) Reactor

Packed bed reactors are broadly used in industry and are under consideration for novel reactor concepts such as packed bed chemical looping reforming (PBCLR). Mass and heat transfer limitations in and around the particles in packed bed reactors strongly affect the behavior of these units. This study employs a multiscale modeling methodology to simulate a PBCLR reactor. Specifically, small-scale particle-resolved direct numerical simulation is utilized to improve large-scale mass transfer models for use in an industrial scale 1D model. Existing intra-particle mass transfer models perform well for simple first order reactions, but several model enhancements were required to model the more complex steam methane reforming reaction system. Three specific aspects required enhanced modeling: the generation of additional gas volume by the reforming reactions, the lack of clear reaction orders in the equilibrium reactions, and the diffusion of multiple reactant species into the particle. Large-scale simulations of the PBCLR reactor with the enhanced 1D model showed that the highly reactive Ni-based catalyst/oxygen carrier employed allows for the use of large particle sizes and high gas flowrates, offering potential for process intensification.