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Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

✍ Scribed by J. J. Erpenbeck; J. M. Kincaid

Publisher
Springer
Year
1986
Tongue
English
Weight
549 KB
Volume
7
Category
Article
ISSN
0195-928X

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πŸ“œ SIMILAR VOLUMES

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