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

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 - 1994
Externally publishedYes

Fingerprint

Chemical potential
Phase Transition
Molecular Dynamics Simulation
Molecular dynamics
Phase transitions
molecular dynamics
Water
water
Temperature
Ice
Freezing
freezing
Phase diagrams
Glass
ice
phase diagrams
Pressure
temperature dependence
glass
temperature

ASJC Scopus subject areas

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

Cite this

Phase transitions of water at constant excess chemical potential an application of grand molecular dynamics. / Ji, Jie; Pettitt, Bernard.

In: Molecular Physics, Vol. 82, No. 1, 1994, p. 67-83.

Research output: Contribution to journalArticle

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