Melting points and thermal expansivities of proton-dlsordered hexagonal ice with several model potentials

Yuji Koyama, Hideki Tanaka, Guangtu Gao, X. C. Zeng

Research output: Contribution to journalArticlepeer-review

69 Scopus citations

Abstract

A method of free energy calculation, which enables to cover a wide range of pressure and temperature, was proposed. The melting point of the proton-disordered hexagonal TIP5P model ice was calculated over wide temperature-pressure range. The free energy of liquid water was calculated for TIP4P and TIP5P models. It was found that the melting temperature decreased as the pressure was increased. The thermal expansivity of the model ices were calculated, and negative thermal expansivity was observed at the low temperature region for the TIP4P ice.

Original languageEnglish (US)
Pages (from-to)7926-7931
Number of pages6
JournalJournal of Chemical Physics
Volume121
Issue number16
DOIs
StatePublished - Oct 22 2004
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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