Kärger, Jörg and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) "Two-step" model of molecular diffusion in silicalite. The Journal of Chemical Physics, Vol. 110 (2), p. 1163-1172. eISSN 1089-7690. Article.
The influence of the particle "memory" on long-range diffusion in the channel network of silicalite is taken into account by considering pairs of subsequent steps between the channel intersections. It is shown that in this case the correlation rule between the principal elements of the diffusion tensor has to be modified by including an additional term, which takes account of the deviation of molecular propagation from complete randomness. The obtained relations are discussed in terms of molecular dynamics simulations of ethane in silicalite.
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