Collect. Czech. Chem. Commun. 2010, 75, 289-302
Published online 2010-03-08 15:55:21

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

Tomáš Boublík

Department of Chemistry, J. E. Purkinje University, 400 96 Ústí nad Labem, Czech Republic


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 (σ21 = 0.5) and site–site separation (l1 = 0.625)) near a wall; in the case of mixtures of hard spheres and hard heteronuclear dumbbells the hard sphere diameter σhs = σ1.

Keywords: Statistical geometry; Residual chemical potential; Inhomogeneous system; Hard body; Heteronuclear dumbbell; Enlarged hard dumbbell; Hard sphere–hard dumbbell mixture; Thermodynamics; Local density approximation; Density functional theory.

References: 18 live references.