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Molecular dynamics studies on zeolites: 6. Temperature dependence of diffusion of methane in silicalite

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Fois, Ettore Silvestro and Quartieri, Simona (1992) Molecular dynamics studies on zeolites: 6. Temperature dependence of diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 96 (3), p. 1482-1492. eISSN 1541-5740. Article.

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DOI: 10.1021/j100182a084

Abstract

The effect of the temperature on the diffusion of methane in silicalite was studied by molecular dynamics both using a model where the vibrations of the zeolite framework are taken into account and keeping the framework fixed. Methane molecules were represented by Lennard-Jones particles. The diffusion coefficients were evaluated at four different temperatures in the range 150-450 K and resulted in good agreement with experiment. The effect of the vibrating framework on the diffusive process is discussed and a detailed analysis of the behavior of methane molecules in silicalite is reported.

Item Type:Article
ID Code:3585
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolites, molecular dynamics, methane molecules, silicalite
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1541-5740
Deposited On:19 Apr 2010 18:38

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