New method for determining the Helmholtz energy of a reference system in the WCA method

The method of deriving an expression for calculating the entropy of a liquid with a known pair correlation function proposed earlier by us is applied to a reference system in the Anderson-Weeks-Chandler (WCA) method. As a result, an expression is obtained for the Helmholtz energy that was earlier de...

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Veröffentlicht in:Russian metallurgy Metally 2011-08, Vol.2011 (8), p.751-753
Hauptverfasser: Dubinin, N. E., Yur’ev, A. A., Vatolin, N. A.
Format: Artikel
Sprache:eng
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Zusammenfassung:The method of deriving an expression for calculating the entropy of a liquid with a known pair correlation function proposed earlier by us is applied to a reference system in the Anderson-Weeks-Chandler (WCA) method. As a result, an expression is obtained for the Helmholtz energy that was earlier derived in the WCA method by group expansion with respect to a system of hard spheres. Formulas are presented for the calculation of the entropy and internal energy of the system that significantly simplify the calculation procedure.
ISSN:0036-0295
1555-6255
1531-8648
DOI:10.1134/S0036029511080064