Abstract

It is very important to understand the relation between the structure of a zeolite and the adsorption and fate of specific molecules. In this review, we will restrict our interest to molecular dynamics (MD) simulation of zeolites. Our goal is to illustrate this powerful technique and outline results and problems in its application to these complex systems. We shall not follow a chronological order, because the studies in this field are devoted to different phenomena occurring in zeolites, which will be treated separately. The basic features of the MD simulation technique are illustrated first. The application to zeolites of closely related simulation techniques like the Monte Carlo (MC) method (refs 7−11 are recent examples) will not be treated, because the review would become cumbersome and too complex, and we do not feel sufficiently involved in this field.

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