Title

Lennard-Jones Fluids In Cavities

Document Type

Article

Publication Date

3-1-1989

Published In

International Journal Of Thermophysics

Abstract

Static and dynamic properties of Lennard-Jones particles in spherical cavities of molecular dimension are studied by molecular dynamics (MD) simulation. The local density is a function of the radial coordinate; a layered density profile is reproduced by the iterative solution of an approximate BGY equation. The pair correlation function exhibits a broadened first-neighbor peak and a second-neighbor peak which is shifted inward from its location in the homogeneous fluid. The viscosity, as measured by the relaxation of a rotor in the cavity, is a function of the cavity radius and may actually decrease as the cavity radius decreases. This qualitative trend is reversed when the smooth cavity is replaced by a cavity with rough, molecular walls.

Keywords

dimer, Lennard-Jones, molecular dynamics, porous media, rotational relaxation