Structural characterization of curved interfacial films of T and S-LJ fluid by molecular simulation

Abstract

The structure of curved interfacial films formed by the adsorption of the simple T and S-LJ fluid between two structureless planar surfaces was investigated by the means of Grand Canonical Ensemble Monte Carlo (GCEMC) simulation. Our specific aim was to study the formation of a semi-spherical droplet on the planer surface. The surfaces were simulated using Steele's U 10-4-3 ( z ) potential. The droplet was created by truncating the surface potential with a sharp circular cut-off. The remainder of the surface consists of an infinitely hard reflective wall, with rectangular periodic boundary conditions (PBCs) in the xy -plain. This system produced three distinct stages in the structure adsorbed curved films, over an increasing range of relative pressure, p ': at low p ' the film consists of circular monolayers with decreasing radii the farther from the surface; at mid range p ', the film closes to semi-spherical interface with a cap of liquid-like fluid at the pole, at p ' low p ' the film consists of circular monolayers with decreasing radii the farther from the surface; at mid range p ', the film closes to semi-spherical interface with a cap of liquid-like fluid at the pole, at p ' above the saturated vapour pressure of the bulk fluid, a liquid-gas (LG) film of cylindrical symmetry forms an "hour-glass" interface bridging the droplets on opposite surfaces.