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A Molecular dynamics study of diffusion of methane in silicalite molecular sieve at high dilution

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Mura, Pasquale (1992) A Molecular dynamics study of diffusion of methane in silicalite molecular sieve at high dilution. Chemical Physics Letters, Vol. 191 (6), p. 553-560. ISSN 0009-2614. Article.

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DOI: 10.1016/0009-2614(92)85588-2

Abstract

The diffusion of methane in silicalite at high dilution was studied by molecular dynamics both using a vibrating framework model, and keeping the framework fixed. Methane molecules were represented by Lennard-Jones particles. The diffusion coefficients resulted in agreement with experiment. The effect of the vibrating framework on the diffusive process is discussed and a detailed analysis of the behaviour of methane molecules in silicalite is reported.

Item Type:Article
ID Code:3730
Status:Published
Refereed:Yes
Uncontrolled Keywords:Methane diffusion, silicalite, high dilution
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
002 Altri enti e centri di ricerca del Nord Sardegna > CNR-Consiglio Nazionale delle Ricerche > Istituto di chimica biomolecolare, Sassari
Publisher:Elsevier Science
ISSN:0009-2614
Deposited On:23 Apr 2010 10:15

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