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 |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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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. |
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ISSN: | 0036-0295 1555-6255 1531-8648 |
DOI: | 10.1134/S0036029511080064 |