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

The molecular dynamics (MD) simulations and replica integral equation theor y are employed for the study of the structure and dynamical properties of K aminsky-Monson molecular model of Lennard-Jones fluid in contact with an ad sorbing porous medium. Both theory and MD simulations predict quite similar results for the radial distributions of the fluid-fluid and fluid-matrix c orrelations which agree well with the Monte Carlo data already reported in the papers. The mean-square displacement and the velocity autocorrelation f unctions of fluid particles are calculated from the MD simulations and are used to analyze their self-diffusion coefficients. It is shown that the pre sence of porous media. reduces the mobility of fluid particles and hence de creases the self-diffusion coefficient. (C) 2001 Elsevier Science B.V. All rights reserved.