Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall

Abstract

The recently proposed method to determine the hard body distribution function on the basis of values of the residual chemical potentials of a pair of hard molecules and that of the corresponding combined body is applied to describe behavior of the inhomogeneous systems of pure heteronuclear hard dumbbells or a mixture of heteronuclear dumbbells with hard spheres near a hard wall. Two variants of the main orientation of the dumbbells – i.e. the perpendicular orientation with respect to the hard planar wall – are studied and several values of the packing fraction are considered. The used simple method yields a fair prediction of the slices of the distribution function or average correlation function for the heteronuclear dumbbell (composed of two hard spheres with rather different diameters (σ2/σ1 = 0.5) and site–site separation (l/σ1 = 0.625)) near a wall; in the case of mixtures of hard spheres and hard heteronuclear dumbbells the hard sphere diameter σhs = σ1.

Interfacial properties of linear molecules modelled by dimer near a hard wall. A Monte Carlo and a density functional theory investigation

“…Formally, this means that the dimer can take any configuration against the first hard sphere located at the contact distance when the diameter of the second sphere tends to zero, and no configuration is possible for the second sphere being infinitely large. Let us note that the surface properties of size asymmetric dimer have been studied by Boublík [23]. However, his investigation was restricted to the high dimer densities.…”