Strathprints Home | Open Access | Browse | Search | User area | Copyright | Help | Library Home | SUPrimo

Weighted density-functional theory for simple fluids; prewetting of a Lennard-Jones fluid

Sweatman, M.B. (2001) Weighted density-functional theory for simple fluids; prewetting of a Lennard-Jones fluid. Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 65 (1). 011102. ISSN 1063-651X

Full text not available in this repository. (Request a copy from the Strathclyde author)

Abstract

The prewetting of a Lennard-Jones fluid is studied using weighted density-functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. An accurate functional for hard spheres is used for the repulsive functional and a weighted density-functional method is used for the attractive part. The results for this theory are compared against mean-field density-functional theory, the theory of Velasco and Tarazona [E. Velasco and P. Tarazona, J. Chem. Phys. 91, 7916 (1989)] and grand canonical ensemble simulation results. The results demonstrate that the weighted density functional for attractive forces may offer a significant increase in accuracy over the other theories. The density-functional and simulation results also indicate that a previous estimate of the wetting temperature for a model of the interaction of argon with solid carbon dioxide, obtained from simulations [J. E. Finn and P. A. Monson, Phys. Rev. A, 39, 6402 (1989)], is incorrect. The weighted density-functional method indicates that triple-point prewetting is observed for this model potential.

Item type: Article
ID code: 13480
Keywords: density, fluids, prewetting, chemical engineering, Engineering (General). Civil engineering (General), Physics
Subjects: Technology > Engineering (General). Civil engineering (General)
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Related URLs:
    Depositing user: Dr Martin Sweatman
    Date Deposited: 18 Nov 2009 15:09
    Last modified: 16 Jul 2013 22:29
    URI: http://strathprints.strath.ac.uk/id/eprint/13480

    Actions (login required)

    View Item