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A Molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) A Molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A. Molecular Physics, Vol. 91 (4), p. 669-680. ISSN 1362-3028. Article.

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DOI: 10.1080/002689797171166

Abstract

The diffusion of methane in partially dealuminated zeolite Na A has been studied by molecular dynamics using a vibrating framework model at different loadings and with different aluminium content. Methane molecules were represented by Lennard-Jones particles. The computed diffusion coefficients increase with increasing loading and decreasing aluminium content, in agreement with experiment. The mechanism of the diffusive process is discussed and a detailed analysis of the behaviour of methane molecules in partially dealuminated zeolite Na A is reported.

Item Type:Article
ID Code:387
Status:Published
Refereed:Yes
Uncontrolled Keywords:Molecular dynamics, methane, zeolite Na A
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Taylor & Francis
ISSN:1362-3028
Deposited On:18 Aug 2009 10:02

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