Weighted-density approximation for general nonuniform fluid mixtures

Citation
Rl. Davidchack et Bb. Laird, Weighted-density approximation for general nonuniform fluid mixtures, PHYS REV E, 60(3), 1999, pp. 3417-3420
Citations number
12
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW E
ISSN journal
1063651X → ACNP
Volume
60
Issue
3
Year of publication
1999
Pages
3417 - 3420
Database
ISI
SICI code
1063-651X(199909)60:3<3417:WAFGNF>2.0.ZU;2-0
Abstract
In order to construct a general density-functional theory for nonuniform fl uid mixtures, we propose an extension to multicomponent systems of the weig hted-density approximation of Curtin and Ashcroft [Phys. Rev. A 32, 2909 (1 985)]. This extension corrects a deficiency in a similar extension proposed earlier by Denton and Ashcroft [Phys. Rev. A 42, 7312 (1990)], in that tha t functional cannot be applied to the multicomponent nonuniform fluid syste ms with spatially varying composition, such as solid-fluid interfaces. As a test of the accuracy of our functional, we apply it to the calculation of the freezing phase diagram of a binary hard-sphere fluid, and compare the r esults to simulation and the Denton-Ashcroft extension. [S1063-651X(99)0350 9-6].