Dynamics of Sorbed Molecules in Zeolites∗

We explore recent efforts to model the dynamics of sorbed molecules in zeolites with either atomistic methods or lattice models. We discuss the assumptions underlying modern atomistic and lattice approaches, and detail the techniques and applications of modeling both rapid dynamics and activated diffusion. We summarize the major findings discovered over the last several years, and enumerate future needs for the frontier of modeling dynamics in zeolites. ∗Submitted as a chapter in “Computer Modelling of Microporous and Mesoporous Materials,” Editors C. R. A. Catlow, R. A. van Santen and B. Smit. †Corresponding author; email: [email protected]. ‡Email: [email protected].