A Numerical Test of a High-Penetrability Approximation for the One-Dimensional Penetrable-Square-Well Model

0355069 - ÚCHP 2012 RIV US eng J - Journal Article
Fantoni, R. - Giacometti, A. - Malijevský, Alexandr - Santos, A.
A Numerical Test of a High-Penetrability Approximation for the One-Dimensional Penetrable-Square-Well Model.
Journal of Chemical Physics. Roč. 133, č. 2 (2010), 024101-14. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA400720710
Grant - others:MIUR(IT) PRIN-COFIN 2007B57EAB; MEC(ES) FIS2007-60977
Institutional research plan: CEZ:AV0Z40720504
Keywords : phase-transition * systems * simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0193918