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Molecular dynamical calculations of the transport properties of a square-well fluid: V. The coefficient of self-diffusion

✍ Scribed by J.P.J. Michels; N.J. Trappeniers


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
545 KB
Volume
116
Category
Article
ISSN
0378-4371

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Self-diffusion coefficients for a dense fluid of particles interacting with a square-well potential employing high temperature approximation have been described. Further, the dependence of the diffusion coefficient and shear viscosity on the excess entropy have been analyzed for a square-well potent

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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

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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.