Structure of a soft-sphere fluid at a soft repulsive wall: A comparison of weighted density-functional theories | Zendy

Rachel Sibug-Aga | Zendy; Brian B. Laird | Zendy

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Structure of a soft-sphere fluid at a soft repulsive wall: A comparison of weighted density-functional theories

Author(s) -

Rachel Sibug-Aga,

Brian B. Laird

Publication year - 2004

Publication title -

physical review e

Language(s) - English

Resource type - Journals

eISSN - 1550-2376

pISSN - 1539-3755

DOI - 10.1103/physreve.69.051502

Subject(s) - inverse , physics , monte carlo method , statistical physics , density functional theory , classical mechanics , mathematics , quantum mechanics , geometry , statistics

Density-functional theory is used to investigate the structure of a soft-sphere fluid at a soft wall. The fluid is modeled by an inverse sixth-power repulsive pair potential and the fluid particles interact with a flat stationary wall defined by an inverse-twelth power repulsive external potential. For comparison we examine results using three weighted density approximations (WDA), namely those due to Phys. Rev. A 32, 2909 (1985)]], Phys. Rev. A 39, 426 (1989)]], and the partitioned WDA of Mol. Phys. 90, 951 (1997)]]. The degree to which each of these approximations can accurately predict the structure of the fluid at the wall is evaluated for several densities through comparison with Monte Carlo simulation data.

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