Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations

The diffusion rates of molecules inside nanoporous materials lie at the heart of many large-scale industrial applications of these materials. Quantitatively describing this diffusion, particularly diffusion of chemical mixtures in situations leading to net mass transport, remains challenging. Molecular dynamics ( MD) simulations can play an important complementary role to experiments in this area. This Account describes applications of MD to diffusion in nanoporous materials with a particular focus on macroscopic diffusion, that is, diffusion involving mass transport. These methods have made useful contributions to developing mixing theories for predicting multicomponent diffusion from single-component data and to screening new classes of materials for practical applications.