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Molecular dynamics study of zeolites: the role of disorder

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco (1994) Molecular dynamics study of zeolites: the role of disorder. Phase Transitions, Vol. 52 (2 e 3), p. 191-211. eISSN 1029-0338. Article.

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DOI: 10.1080/01411599408201209


The aim of this paper is to describe what kind of influence of structural and dynamical disorder on diffusive processes and vice versa could be detected in Molecular Dynamics computer experiments in zeolites. The simulation of structural changes induced by guest molecules in silicalite are reviewed, and results of calculations on the mobility of charge compensating cations in anhydrous and hydrated zeolites are discussed. Moreover, some new results are reported, in particular about the influence of structural defects on the diffusion of small molecules and on the disorder connected with the mobility of the ions present in the zeolite micropores.

Item Type:Article
ID Code:394
Uncontrolled Keywords:Molecular dynamics, zeolites, diffusion in microporous solids
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Taylor & Francis
Deposited On:18 Aug 2009 10:02

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