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Mean-Spherical Approximation for the Lennard-Jones-like Two Yukawa Model: Comparison against Monte Carlo Data
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SYSNO ASEP 0368365 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Mean-Spherical Approximation for the Lennard-Jones-like Two Yukawa Model: Comparison against Monte Carlo Data Author(s) Krejčí, J. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
Melnyk, R. (UA)
Trokhymchuk, A. (UA)Source Title Condensed Matter Physics - ISSN 1607-324X
Roč. 14, č. 3 (2011), Article Number 33005Number of pages 8 s. Language eng - English Country UA - Ukraine Keywords two Yukawa potential ; Lennard-Jones fluid ; mean-spherical approximation Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400720710 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000295900600006 DOI 10.5488/CMP.14.33005 Annotation Monte Carlo simulation studies are performed for the Lennard-Jones-like two Yukawa (LJ2Y) potential to show how properties of this model fluid depend on the replacement of soft repulsion by hard-core repulsion. Different distances for the positioning of hard-core have been explored. We have found that for temperatures slightly lower and slightly higher than the critical point temperature for the Lennard-Jones fluid, the placement of the hard-core at distances shorter than zero-potential energy is well justified by thermodynamic properties that are practically the same as in the original LJ2Y model without hard-core. However, going to extreme conditions with the high temperature one should be careful since the presence of the hard-core provokes changes in the properties of the system. The later is extremely important when the mean-spherical approximation (MSA) theory is applied to the treatment of the Lennard-Jones-like fluid. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2012
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