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Communication: An exact bound on the bridge function in integral equation theories.

Authors :
Kast SM
Tomazic D
Source :
The Journal of chemical physics [J Chem Phys] 2012 Nov 07; Vol. 137 (17), pp. 171102.
Publication Year :
2012

Abstract

We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.

Details

Language :
English
ISSN :
1089-7690
Volume :
137
Issue :
17
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
23145709
Full Text :
https://doi.org/10.1063/1.4766465