The melting temperature of the six site potential model of water

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

Research output: Contribution to journalArticle

59 Citations (Scopus)

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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Melting point
melting
Hamiltonians
Water
Ice
Freezing
water
Free energy
Melting
freezing
temperature
ice
Liquids
free energy
liquids

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The melting temperature of the six site potential model of water. / Abascal, Joś L F; Fernández, Ramón García; Vega, Carlos; Carignano, Marcelo.

In: Journal of Chemical Physics, Vol. 125, No. 16, 166101, 06.11.2006.

Research output: Contribution to journalArticle

Abascal, Joś L F ; Fernández, Ramón García ; Vega, Carlos ; Carignano, Marcelo. / The melting temperature of the six site potential model of water. In: Journal of Chemical Physics. 2006 ; Vol. 125, No. 16.
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