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

Research output: Contribution to journalArticlepeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)237-241
Number of pages5
JournalChemical Physics Letters
Volume145
Issue number3
Publication statusPublished - 1 Apr 1988

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