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Molecular-dynamics study of the velocity-autocorrelation function and the self-diffusion coefficient in multicomponent mixtures

✍ Scribed by Schaink, H.; Hoheisel, C.

Book ID
115462625
Publisher
The American Physical Society
Year
1992
Tongue
English
Weight
272 KB
Volume
45
Category
Article
ISSN
1050-2947

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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.