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

Junqi Yin; D. P. Landau

doi:10.1063/1.3555761

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

Junqi Yin, D. P. Landau

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Abstract

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.

Original language	English
Article number	074501
Journal	Journal of Chemical Physics
Volume	134
Issue number	7
DOIs	https://doi.org/10.1063/1.3555761
State	Published - Feb 21 2011
Externally published	Yes

Funding

We are grateful to P. T. Cummings for insightful comments. This research was supported by National Science Foundadtion (NSF) Grant No. OCI-0904685.

Funders	Funder number
National Science Foundadtion
National Science Foundation

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

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