Validation of a lattice Boltzmann model for gas–solid reactions with experiments

A lattice Boltzmann method is used to model gas–solid reactions where the composition of both the gas and solid phase changes with time, while the boundary between phases remains fixed. The flow of the bulk gas phase is treated using a multiple relaxation time MRT D3Q19 model; the dilute reactant is treated as a passive scalar using a single relaxation time BGK D3Q7 model with distinct inter- and intraparticle diffusivities. A first-order reaction is incorporated by modifying the method of Sullivan et al. [13] to include the conversion of a solid reactant. The detailed computational model is able to capture the multiscale physics encountered in reactor systems. Specifically, the model reproduced steady state analytical solutions for the reaction of a porous catalyst sphere (pore scale) and empirical solutions for mass transfer to the surface of a sphere at Re = 10 (particle scale). Excellent quantitative agreement between the model and experiments for the transient reduction of a single, porous sphere of Fe2O3 to Fe3O4 in CO at 1023 K and 105 Pa is demonstrated. Model solutions for the reduction of a packed bed of Fe2O3 (reactor scale) at identical conditions approached those of experiments after 25 s, but required prohibitively long processor times. The presented lattice Boltzmann model resolved successfully mass transport at the pore, particle and reactor scales and highlights the relevance of LB methods for modelling convection, diffusion and reaction physics.