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Soft fundamental measure theory functional for the Weeks-Chandler-Andersen repulsive potential.

Authors :
Finster KL
Krebs EJ
May CJ
Kreitzberg PA
Roundy D
Source :
Physical review. E [Phys Rev E] 2022 Dec; Vol. 106 (6-1), pp. 064134.
Publication Year :
2022

Abstract

We introduce a soft fundamental measure theory functional for the purely repulsive Weeks-Chandler-Andersen (WCA) fluid. This classical density functional could serve as a reference fluid for functionals created using thermodynamic perturbation theory instead of the hard-sphere fluid. Our functional incorporates temperature-dependent parameters describing the length scale and effective softness of the particle interaction, and which reproduce the second virial coefficient of the WCA fluid. We find that this approach is comparable in accuracy to the Barker-Henderson approach combined with the White Bear density functional for the hard-sphere fluid.

Subjects

Subjects :
Thermodynamics
Temperature

Details

Language :
English
ISSN :
2470-0053
Volume :
106
Issue :
6-1
Database :
MEDLINE
Journal :
Physical review. E
Publication Type :
Academic Journal
Accession number :
36671089
Full Text :
https://doi.org/10.1103/PhysRevE.106.064134