Soft core thermodynamics from self-consistent hard core fluids
Author(s) -
Elisabeth Schöll-Paschinger,
Albert Reiner
Publication year - 2006
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.2363385
Subject(s) - hard core , perturbation theory (quantum mechanics) , statistical physics , core (optical fiber) , thermodynamics , physics , self consistent , perturbation (astronomy) , quantum mechanics , quantum electrodynamics , optics
In an effort to generalize the self-consistent Ornstein-Zernike approximation(SCOZA) -- an accurate liquid-state theory that has been restricted so far tohard-core systems -- to arbitrary soft-core systems we study a combination ofSCOZA with a recently developed perturbation theory. The latter was constructedby Ben-Amotz and Stell [J. Phys. Chem. B 108,6877-6882 (2004)] as areformulation of the Week-Chandler-Andersen perturbation theory directly interms of an arbitrary hard-sphere reference system. We investigate the accuracyof the combined approach for the Lennard-Jones fluid by comparison withsimulation data and pure perturbation theory predictions and determine thedependence of the thermodynamic properties and the phase behavior on the choiceof the effective hard-core diameter of the reference system.Comment: 38 pages, 10 figure
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom