Molecular dynamics studies on zeolites. Part 5.—Discussion of the structural changes of silicalite

Abstract

Molecular dynamics simulations of silicalite, with and without sorbed methane molecules, at different temperatures, have been performed using a simple model potential. The results for sorption energetics and diffusion of methane were satisfactory, but the structural properties of the silicalite framework and their dependence on temperature and sorbate loading were reproduced only qualitatively. Suggestions for improvement of model potentials for zeolites are presented.