Multiscale reaction model coupling dual-site microkinetics with bulk diffusion and CFD-DEM for a perovskite oxygen carrier.

ABSTRACT: Non-catalytic heterogeneous reactions in fluidized beds involve physical and chemical processes spanning across the atom, surface, grain, particle, and reactor scales. However, a multiscale modeling framework covering all scales has not been fulfilled due to the incomplete coupling strategies. This study develops a multiscale model coupling all five scales. The elementary reaction path is derived from first-principles calculation, which is applied to a dual-site mean-field microkinetics describing the states of active site pairs; bulk-phase ion diffusion is treated by a lumped parameter method considering the asymmetrical effects of different site types. The intrinsic reaction kinetics is coupled with intraparticle gas diffusion and fluidization computed via CFD-DEM; experimental validatio

SUBMITTER: Wang R 

PROVIDER: S-EPMC12445058 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature