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A Numerical Test of a High-Penetrability Approximation for the One-Dimensional Penetrable-Square-Well Model
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SYSNO ASEP 0355069 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A Numerical Test of a High-Penetrability Approximation for the One-Dimensional Penetrable-Square-Well Model Author(s) Fantoni, R. (IT)
Giacometti, A. (IT)
Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI
Santos, A. (ES)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 2 (2010), 024101-14Number of pages 14 s. Language eng - English Country US - United States Keywords phase-transition ; systems ; simulation 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 000279917700003 DOI 10.1063/1.3455330 Annotation The one-dimensional penetrable-square-well fluid is studied using both analytical tools and specialized Monte Carlo simulations. The model consists of a penetrable core characterized by a finite repulsive energy combined with a short-range attractive well. This is a many-body one-dimensional problem, lacking an exact analytical solution, for which the usual van Hove theorem on the absence of phase transition does not apply. We determine a high-penetrability approximation complementing a similar low-penetrability approximation presented in previous work. This is shown to be equivalent to the usual Debye–Hückel theory for simple charged fluids for which the virial and energy routes are identical. The internal thermodynamic consistency with the compressibility route and the validity of the approximation in describing the radial distribution function is assessed by a comparison against numerical simulations. 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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