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Fundamental measure theory for pure systems with soft, spherically repulsive interactions

Sweatman, M.B. (2002) Fundamental measure theory for pure systems with soft, spherically repulsive interactions. Journal of Physics: Condensed Matter, 14 (46). pp. 11921-11932. ISSN 0953-8984

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Abstract

Fundamental measure theory (FMT) has recently been extended to penetrable spheres and soft spherical interactions (soft-FMT) (Schmidt M 1999 Phys. Rev. E 60 R6291; 2000 J. Phys.: Condens. Matter 11 10 163). This paper presents these theories in a unified description for a pure system and also describes a simple procedure that is thought to improve the accuracy of FMT for soft, spherically repulsive interactions. An ultra-soft interaction, which is a model for the interaction of star polymers with arm number about 8 in a good solvent, is investigated and a simple procedure is found to significantly improve the accuracy of bulk thermodynamic and pair-correlation functions generated by soft-FMT when compared to Monte Carlo simulation results. The simple procedure also improves prediction of the bulk pressure-density relationship for a square-shoulder system. Similar gains in accuracy are expected for a wide range of soft interactions.

Item type: Article
ID code: 13478
Keywords: physics, measure theory, chemical engineering, chemistry, Engineering (General). Civil engineering (General), Physics, Materials Science(all), Condensed Matter Physics
Subjects: Technology > Engineering (General). Civil engineering (General)
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Depositing user: Dr Martin Sweatman
Date deposited: 18 Nov 2009 16:21
Last modified: 22 Mar 2017 10:13
URI: https://strathprints.strath.ac.uk/id/eprint/13478
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