Phase transitions of water at constant excess chemical potential an application of grand molecular dynamics

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Abstract

The grand molecular dynamics (GMD) method has been extended and applied to examine the chemical potential and temperature dependence of a three-site water model in dense phase. The study demonstrates the utility of GMD in the study of phase transitions. Cuts through the phase diagram of water in terms of temperature, as well as excess chemical potential, are obtained. The density maximum of water just above freezing is well reproduced. High-pressure glass forms of solid ice are also examined.

Original languageEnglish (US)
Pages (from-to)67-83
Number of pages17
JournalMolecular Physics
Volume82
Issue number1
DOIs
StatePublished - May 1994
Externally publishedYes

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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