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

✍ Scribed by L. Leherte; G.C. Lie; K.N. Swamy; E. Clementi; E.G. Derouane; J.M. André

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
420 KB
Volume
145
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

📜 SIMILAR VOLUMES

Molecular-dynamical calculations of the
Molecular-dynamical calculations of the self-diffusion coefficient below the critical density
✍ J.P.J. Michels; N.J. Trappeniers 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 497 KB

By inems of 2 moiecul~ dynemic d method the s=lfdXfusion coelficient of gseous systems hzve been c;i!cul~ted at densities below the critic& it has been four,d thei the artrzctive pxt of tie ilXCiZlOICcUls~ potcr+I !lZS 2 EZ2rk&!e ii!fluence on the density dependence of diffution. h:oreowr, sho;t-tim