Advances in mathematical modeling of hydrogen adsorption and desorption in metal hydride beds with lattice Boltzmann method

Abstract This study presents numerical modeling and simulations of thermal fluid flows in high-volumetric-density metal hydride beds during hydrogen (H2) adsorption and desorption within the lattice Boltzmann method (LBM) framework. A novel LBM is developed for predicting the flow and conjugate heat transfer in a practical lab apparatus involving a combination of solid chamber, free expansion zone, and porous media metal hydride that have not been addressed to date. With a correction term in the collision operator and a new equilibrium distribution function, the present model has a consistent expression of the heat capacity ratio for different fluid regions and derives the correct form of macroscopic energy and generalized momentum equations (including Darcy, Brinkman, and Forchheimer terms). The model is then validated through comparisons of the simulated results with previous experimental data under different initial pressure and temperature conditions for LaNi5–H2 storage systems as well Mg–H2 reactors, achieving excellent agreement. In addition, accounting for conjugate heat transfer and other porous forces in the present LBM yields improved predictions over prior numerical approaches.