Structure and thermodynamics of square-well and square-shoulder fluids

Citation
A. Lang et al., Structure and thermodynamics of square-well and square-shoulder fluids, J PHYS-COND, 11(50), 1999, pp. 10143-10161
Citations number
38
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
50
Year of publication
1999
Pages
10143 - 10161
Database
ISI
SICI code
0953-8984(199912)11:50<10143:SATOSA>2.0.ZU;2-A
Abstract
We have reinvestigated the structural and thermodynamic properties of the s quare-well and the square-shoulder system using two different theoretical f rameworks, i.e., the optimized random-phase approximation and the Rogers-Yo ung integral equation. We discuss the limits of applicability of the respec tive concepts and compare the results with 'exact' Monte Carlo simulation r esults and with data obtained from a semi-analytic method proposed by Nezbe da for narrow wells. Using these correlation functions, we study in the fra mework of the modified-weighted-density approximation the isostructural sol id-solid transition predicted for narrow wells and narrow shoulders.