The structure of associating hard spheres adsorbed on crystalline solids: a density functional approach

Abstract

Adsorption of associating hard spheres at a crystalline (100) fcc plane is studied using the density functional theory and isobaric-isothermal Monte Carlo simulation. The model of hard spheres with one bonding site per particle is considered. The influence of the surface periodicity on the structure of the fluid is discussed. The simulational results are compared with theoretical predictions. It is shown that the density functional approach is capable of predicting the structure of the fluid reasonably well.