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Structure and dynamics of zeolites investigated by molecular dynamics

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Structure and dynamics of zeolites investigated by molecular dynamics. Chemical Reviews, Vol. 97 (8), p. 2845-2878. eISSN 1520-6890. Article.

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DOI: 10.1021/cr950253o


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.

Item Type:Article
ID Code:3755
Uncontrolled Keywords:Zeolites, molecular dynamics (MD) simulation, diffusion
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
Deposited On:19 Apr 2010 15:57

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