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Analysis of free energy functional density expansion theories

Sweatman, M.B. (2000) Analysis of free energy functional density expansion theories. Molecular Physics, 98 (9). pp. 573-581. ISSN 0026-8976

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Abstract

Density expansion theories are often used, within the density functional formalism, to approximate the Helmholtz free-energy functional of simple classical fluids. An overview of the theoretical framework of density expansion theories is presented. Several density functional theories that employ truncated density expansions are then analysed with attention focused on their thermodynamic properties. It is found that, of these theories, only the commonly used mean-field theory satisfies the Gibbs adsorption equation; the inconsistencies within the other theories arise from truncation of the density expansion without appropriate modification of the expansion coefficients. Other repercussions of truncating the density expansion are discussed.

Item type: Article
ID code: 13485
Keywords: atomic physics, nuclear physics, chemical physics, group theory, mathematical physics, physical chemistry, quantum mechanics, theoretical physics, thermodynamics theory, kinetic theory, Engineering (General). Civil engineering (General), Physics, Molecular Biology, Physical and Theoretical Chemistry, Biophysics, Condensed Matter 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 12:17
    Last modified: 04 Sep 2014 21:38
    URI: http://strathprints.strath.ac.uk/id/eprint/13485

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