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Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite

Demontis, Pierfranco and Kärger, Jörg and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite. Physical Chemistry Chemical Physics, Vol. 2 (7), p. 1455-1463. eISSN 1463-9084. Article.

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DOI: 10.1039/a907446e

Abstract

Molecular dynamics simulations of the diffusion of diatomic oscillators representing the halogen molecules and of linear flexible triatomic species modelling CO2 and CS2 have been carried out in the zeolite silicalite. The main purpose was to compare the performance of the random walk model to that of its "two-step" extension in representing molecular migration inside such an interconnected 3-D pore network. The two-step model always gives a better estimate of the elements of the diffusion tensor, and also provides some interesting insight into the features of the molecular motion of the studied species. The analysis of the two-step event probabilities is also applied to assess the extent of diffusive memory in each case.

Item Type:Article
ID Code:444
Status:Published
Refereed:Yes
Uncontrolled Keywords:Zeolite, molecular dynamics, carbon dioxide, carbon disulfide, diatomic molecule
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Royal Society of Chemistry
eISSN:1463-9084
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:02

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