Mean-Spherical Approximation for the Lennard-Jones-like Two Yukawa Model: Comparison against Monte Carlo Data

0368365 - ÚCHP 2012 RIV UA eng J - Journal Article
Krejčí, J. - Nezbeda, Ivo - Melnyk, R. - Trokhymchuk, A.
Mean-Spherical Approximation for the Lennard-Jones-like Two Yukawa Model: Comparison against Monte Carlo Data.
Condensed Matter Physics. Roč. 14, č. 3 (2011), Article Number 33005. ISSN 1607-324X. E-ISSN 2224-9079
R&D Projects: GA AV ČR IAA400720710
Institutional research plan: CEZ:AV0Z40720504
Keywords : two Yukawa potential * Lennard-Jones fluid * mean-spherical approximation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.811, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0202733