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

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Title:Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall
Creators:
Boublík, Tomáš
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 75, 3, pp. 289-302
Uncontrolled Keywords:Hard sphere–hard dumbbell mixture, Thermodynamics, Heteronuclear dumbbell, Density functional theory, Local density approximation, Hard body, Statistical geometry, Residual chemical potential, Enlarged hard dumbbell, Inhomogeneous system

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 (σ<sub>2</sub>/σ<sub>1</sub> = 0.5) and site–site separation (<i>l</i>/σ<sub>1</sub> = 0.625)) near a wall; in the case of mixtures of hard spheres and hard heteronuclear dumbbells the hard sphere diameter σ<i><sub>hs</sub></i> = σ<sub>1</sub>.

Title:Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall
Creators:
Boublík, Tomáš
Uncontrolled Keywords:Hard sphere–hard dumbbell mixture, Thermodynamics, Heteronuclear dumbbell, Density functional theory, Local density approximation, Hard body, Statistical geometry, Residual chemical potential, Enlarged hard dumbbell, Inhomogeneous system
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:75
Number:3
Page Range:pp. 289-302
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2009524UNSPECIFIED
ID Code:5398
Item Type:Article
Deposited On:04 May 2010 12:51
Last Modified:04 May 2010 10:51

Citation

Boublík, Tomáš (2010) Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall. Collection of Czechoslovak Chemical Communications, 75 (3). pp. 289-302.

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