Scott M. Auerbach, Fabien Jousse and Daniel P. Vercauteren,
``Dynamics of Sorbed Molecules in Zeolites,''
in Computer Modelling of Microporous and
Mesoporous Materials,'' edited by C. R. A. Catlow, R. A.
van Santen and B. Smit, Elsevier, Amsterdam, pp. 49-108 (2004).
Abstract
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.
Prof SM Auerbach
18 May 2004