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Molecular dynamics investigation of the diffusion of methane in a cubic symmetry zeolite of type ZK4

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Molecular dynamics investigation of the diffusion of methane in a cubic symmetry zeolite of type ZK4. Chemical Physics Letters, Vol. 223 (4), p. 355-362. ISSN 0009-2614. Article.

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DOI: 10.1016/0009-2614(94)00455-2

Abstract

Extensive molecular dynamics simulations of methane diffusion in a cubic-type zeolite ZK4 have been performed by using a model including the vibrations of the silicate framework. In order to understand the role of the lattice dynamics in assisting the diffusive motion of the sorbed molecules we studied the same system also in the rigid framework approximation. Even more evidently than in the case of zeolite structures where the micropores are essentially cylindrical, the framework oscillations are confirmed to be an essential factor in determining the magnitude of the intracrystalline diffusion coefficient.

Item Type:Article
ID Code:2663
Status:Published
Refereed:Yes
Uncontrolled Keywords:Methane diffusion, molecular dynamics simulations, zeolite ZK4
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier Science
ISSN:0009-2614
Deposited On:19 Apr 2010 17:57

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