Potential energy landscape equation of state

Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based onl...

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Veröffentlicht in:Physical review letters 2002-06, Vol.88 (22), p.225701-225701, Article 225701
Hauptverfasser: La Nave, Emilia, Mossa, Stefano, Sciortino, Francesco
Format: Artikel
Sprache:eng
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Zusammenfassung:Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based only on the volume dependence of these landscape properties is derived. Vibrational and configurational contributions to pressure are sorted out in a transparent way. Predictions are successfully compared with data from extensive molecular dynamics simulations of a simple model for the fragile liquid orthoterphenyl.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.88.225701