16-O-05-Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes

Publisher Summary This chapter describes the molecular modeling of multicomponent diffusion in zeolites and zeolite membranes. Molecular dynamics (MD) simulations have been used to simulate non-equilibrium binary diffusion in zeolites. Highly anisotropic diffusion in boggsite provides evidence in support of molecular traffic control. For mixtures in faujasite, Fickian, or transport, diffusivities have been obtained from equilibrium MD through appropriate correlation functions and used in macroscopic models to predict fluxes through zeolite membranes under co- and counter-diffusion conditions. For some systems, MD cannot access the relevant time scales for diffusion, and more appropriate simulation techniques are being developed.