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.