Hard-sphere mixtures near a hard wall

We report a study of hard-sphere mixtures of different sizes near a hard wall using both the Monte Carlo method and density functional theory. The theory is based on a semiempirical free-energy functional for an inhomogeneous hard-sphere mixture and is similar to that developed by Tarazona for pure...

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Bibliographic Details
Published in:The Journal of chemical physics 1989-04, Vol.90 (7), p.3704-3712
Main Authors: ZIMING TAN, MARINI BETTOLO MARCONI, U, VAN SWOL, F, GUBBINS, K. E
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Structure of liquids
Structure of solids and liquids
crystallography
Theory and models of liquid structure
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Summary:We report a study of hard-sphere mixtures of different sizes near a hard wall using both the Monte Carlo method and density functional theory. The theory is based on a semiempirical free-energy functional for an inhomogeneous hard-sphere mixture and is similar to that developed by Tarazona for pure hard-sphere fluids. Comparison between the theoretical results and the simulations for the density profiles of both species and the mole fraction profile shows that the present theory is capable of describing the structure of hard-sphere mixtures against a hard wall up to a size ratio, R≡σ2/σ1, of about 3. For R values greater than 3 the theory gives some discrepancies for densities very close to the wall.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.455828