Molecular Modeling of Multicomponent Diffusion in Zeolites and Zeolite Membranes

摘要

Molecular dynamics (MD) simulations have been used to simulate non-equilibrium binaryrndiffusion in zeolites. Highly anisotropic diffusion in boggsite provides evidence in supportrnof “molecular traffic control.” For mixtures in faujasite, Fickian, or transport, diffusivitiesrnhave been obtained from equilibrium MD through appropriate correlation functions and usedrnin macroscopic models to predict fluxes through zeolite membranes under co- and counterdiffusionrnconditions. For some systems, MD cannot access the relevant time scales forrndiffusion, and more appropriate simulation techniques are being developed.