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Interpretation of the difference in the surface diffusion coefficients determined by dynamic and static methods

✍ Scribed by Yasuro Ikuma; Wazo Komatsu

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
100 KB
Volume
26
Category
Article
ISSN
0167-2738

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Determination of the self-diffusion coef
Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics
✍ L. Leherte; G.C. Lie; K.N. Swamy; E. Clementi; E.G. Derouane; J.M. AndrΓ© πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 420 KB

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 x 10mJ cm's\_ ' and agrees with experimental results.