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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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.
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