Demontis, Pierfranco and Fois, Ettore Silvestro and Suffritti, Giuseppe Baldovino and Quartieri, Simona (1990) Molecular dynamics studies on zeolites: 4. Diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 94 (10), p. 4329-4334. eISSN 1541-5740. Article.
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The diffusion of methane in silicalite was simulated by molecular dynamics using a simplified model but very long (0.2 ns) trajectories. The calculated diffusion coefficient, 6.58 x 10-9 m2 s-1, resulted in good agreement with experiment [(6.5 x 1.0) x 10-9 m2 s-1, and some details of the diffusive motion were evidenced. Structural changes induced by the sorbate and experimentally detected were also found in the simulated silicalite.
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