Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Laurence Leherte, E.G. Derouane, Jean-Marie Andre, G.C. Lie, K.N. Swamy, E. Clementi

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Résumé

The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 × 10 cm s and agrees with experimental results.
langue originaleAnglais
Pages (de - à)237-241
Nombre de pages5
journalChemical Physics Letters
Volume145
Numéro de publication3
Etat de la publicationPublié - 1 avr. 1988

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