Grand ensemble Monte Carlo studies of physical adsorption

Abstract

A grand canonical ensemble, Monte Carlo method has been used to simulate 12-6 argon-like molecules in the potential field of a plane, uniform homogeneous solid. The adsorbent field was assumed to be entirely due to dispersion forces, and parameters corresponding to graphite were used. Thermodynamic equations appropriate for a multicomponent adsorption system in the grand ensemble are discussed. The methods for realization of the various parameters in a single component system are presented. Results have been obtained for temperatures of 80 and 120 K and mainly for coverages above a statistical monolayer. Isotherms, isosteric heats and other thermodynamic properties are presented and where possible compared with nearby experimental data.