Distribution functions in systems of hard dumbbells and linear hard triatomics near a hard wall.
An extension of the theoretical approach to determine the distribution function in the inhomogeneous systems of hard spheres near a planar hard wall (based on the evaluation of the background correlation function in terms of the residual chemical potentials of the hard particle, hard wall, and the corresponding combined body) is extended to inhomogeneous systems of hard dumbbells (HD) and hard triatomics (HT). The perpendicular and parallel orientations of both HD and HT with respect to the hard wall are considered, and the way of the evaluation of the residual chemical potentials in terms of the geometric quantities-a volume, surface area, and the mean curvature integral, divided by 4pi-of a particle, hard wall, and the corresponding combined body is outlined. The inhomogeneous systems hard wall + hard dumbbell with the site-site distance L* = 0.6 and reduced density rho* = 0.491 and hard wall + hard triatomics with L* = 1.6 and packing fraction y = 0.409 are studied, and the obtained distribution functions are compared with simulation data. A fair agreement in the most important range of distances was found.
Boublik
Tomás
T
Department of Chemistry, J. E. Purkinje University, Ustí nad Labem, Czech Republic. boublik@sci.ujep.cz