An improved first-order mean spherical approximation theory for the square-shoulder fluid

The theory, which utilizes an exponential enhancement of the first-order mean spherical approximation (FMSA) for the radial distribution functions of the hard-core plus square-well fluid, is adopted to study the properties of the simplest model of the core-softened fluids, i.e., the hard spheres wit...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 138; no. 16; p. 164107
Main Authors Hlushak, S P, Hlushak, P A, Trokhymchuk, A
Format Journal Article
LanguageEnglish
Published United States 28.04.2013
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Summary:The theory, which utilizes an exponential enhancement of the first-order mean spherical approximation (FMSA) for the radial distribution functions of the hard-core plus square-well fluid, is adopted to study the properties of the simplest model of the core-softened fluids, i.e., the hard spheres with a square-shoulder interaction. The results for structure and thermodynamic properties are reported and compared against both the Monte Carlo simulation data as well as with those obtained within the conventional FMSA theory. We found that in the region of low densities and low temperatures, where the conventional FMSA theory fails, the exponential-based FMSA theory besides being qualitatively correct also provides with a notable quantitative improvement of the theoretical description.
ISSN:1089-7690
DOI:10.1063/1.4801659