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

文献情報

出版日 2000-03-08

DOI 10.1039/A907446E

インパクトファクター 3.676

著者

Pierfranco Demontis, Jörg Kärger, Giuseppe B. Suffritti, Antonio Tilocca

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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