✦ LIBER ✦

The structure and dynamical properties of the simple fluid in porous media

✍ Scribed by T. Patsahan; A. Trokhymchuk; M. Holovko

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 348 KB
Volume: 92
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(01)00183-0

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✦ Synopsis

The molecular dynamics (MD) simulations and replica integral equation theory are employed for the study of the structure and dynamical properties of Kamiusky-Monson molecular model of Lennard-Jones fluid in contact with an adsorbing porous medium. Both theory and MD simulations predict quite similar results for the radial distributions of the fluid-fluid and fluid-matrix correlations which agree well with the Monte Carlo data already reported in the papers. The mean-square displacement and the velocity autocorrelation functions of fluid particlea are calculated from the MD simulations and are used to analyze their self-diinsion coeiRcients. It is shown that the presence of porous media reduces the mobility of Buid particles and hence decreases the self-diffusion coefficient.

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