Summary: Dynamics of Sorbed Molecules in Zeolites
Scott M. Auerbach
Department of Chemistry and Department of Chemical Engineering,
University of Massachusetts, Amherst, MA 01003
and Daniel P. Vercauteren
Computational Chemical Physics Group, Institute for Studies in Interface Science,
Facult´es Universitaires Notre-Dame de la Paix, Rue de Bruxelles 61, B-5000 Namur, Belgium
We explore recent efforts to model the dynamics of sorbed molecules in
zeolites with either atomistic methods or lattice models. We discuss the as-
sumptions 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
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: firstname.lastname@example.org.