The melting temperature of the six site potential model of water

Joś L F Abascal, Ramón García Fernández, Carlos Vega, Marcelo Carignano

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Abstract

The melting temperature of the six site potential of water is calculated using two different methods. The first one combines free energy calculations with Hamiltonian Gibbs-Duhem integration. The second method is based on the evolution (melting or freezing) of an explicit liquid-ice interface. Both methods yield very similar results, so we propose 289 K as the melting temperature of the model.

Original languageEnglish
Article number166101
JournalJournal of Chemical Physics
Volume125
Issue number16
DOIs
Publication statusPublished - 6 Nov 2006
Externally publishedYes

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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