Molecular dynamics model of adsorbed layer at a plane fluid interface

Abstract

Adsorption of spherical particles at a planar fluid interface is modelled by means of a molecular dynamics simulation of a periodic system of 500 Lennard-Jones particles in the presence of an external Gaussian potential of narrow width and adjustable depth. Numerical results are presented as a function of temperature, density and well depth for the density profile perpendicular to the interface, the pair distribution function in the adsorbed monolayer, and the lifetimes and diffusion coefficients of particles in the monolayer. The appearance of secondary layers is noted at low temperature. The simulation provides a basis for modelling the statics and dynamics of competitive adsorption at fluid interfaces.