Structural properties and thermodynamics of water clusters: a Wang-Landau study

The temperature dependence of structural properties and thermodynamic behavior of water clusters has been studied using Wang-Landau sampling. Four potential models, simple point charge/extended (SPC/E), transferable intermolecular potential 3 point (TIP3P), transferable intermolecular potential 4 po...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 134; no. 7; p. 074501
Main Authors Yin, Junqi, Landau, D P
Format Journal Article
LanguageEnglish
Published United States 21.02.2011
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Summary:The temperature dependence of structural properties and thermodynamic behavior of water clusters has been studied using Wang-Landau sampling. Four potential models, simple point charge/extended (SPC/E), transferable intermolecular potential 3 point (TIP3P), transferable intermolecular potential 4 point (TIP4P), and Gaussian charge polarizable (GCP), are compared for ground states and properties at finite temperatures. Although the hydrogen bond energy and the distance of the nearest-neighbor oxygen pair are significantly different for TIP4P and GCP models, they approach to similar ground state structures and melting transition temperatures in cluster sizes we considered. Comparing with TIP3P, SPC/E model provides properties closer to that of TIP4P and GCP.
ISSN:1089-7690
DOI:10.1063/1.3555761