Renormalization of the indirect correlation function to extract the bridgefunction of simple fluids

Citation
Jm. Bomont et Jl. Bretonnet, Renormalization of the indirect correlation function to extract the bridgefunction of simple fluids, J CHEM PHYS, 114(9), 2001, pp. 4141-4148
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
114
Issue
9
Year of publication
2001
Pages
4141 - 4148
Database
ISI
SICI code
0021-9606(20010301)114:9<4141:ROTICF>2.0.ZU;2-P
Abstract
The standard integral equation approach is used to extract the bridge funct ion and other correlation functions of simple fluids. To do this, we firstl y use the hybridized mean spherical approximation (HMSA), which involves a renormalization of the indirect correlation function. Secondly, we propose a new division scheme for the pair potential founded on the merging process of a test particle into the system. Thirdly, we take advantage of the ther modynamic consistent condition put forward in the HMSA to optimize the dept h of the long-range part of the pair potential inside the core, making the procedure autonomous and state dependent. The method is tested on the pure Lennard-Jones fluid in supercritical conditions. Very good agreement is obt ained for structural quantities and thermodynamic properties as compared to the Monte Carlo (MC) results for the bridge function and to the molecular dynamics (MD) results for the thermodynamic properties. (C) 2001 American I nstitute of Physics.