MOLECULAR MODELING OF MULTICOMPONENT DIFFUSION IN ZEOLITES

摘要

Molecular dynamics (MD) simulations have been used to calculate self-diffusivities for binary systems in zeolites. In addition, non-equilibrium properties, in particular the phenomenological coefficients and the Fickian "transport" diffusivities, have been obtained from the MD simulations through appropriate correlation functions. For some systems, MD cannot access the relevant time scales for diffusion, and more appropriate simulation techniques are under development.