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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A Numerical Test of a High-Penetrability Approximation for the One-Dimensional Penetrable-Square-Well Model Tvůrce(i) Fantoni, R. (IT)
Giacometti, A. (IT)
Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI
Santos, A. (ES)Zdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 2 (2010), 024101-14Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova phase-transition ; systems ; simulation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA400720710 GA AV ČR - Akademie věd CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000279917700003 DOI 10.1063/1.3455330 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2012
Počet záznamů: 1