Water under high pressure

Jeffry D. Madura, Bernard Pettitt, Daniel F. Calef

Research output: Contribution to journalArticle

39 Scopus citations

Abstract

The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0.1 MPa to 1.0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.

Original languageEnglish (US)
Pages (from-to)325-336
Number of pages12
JournalMolecular Physics
Volume64
Issue number2
DOIs
StatePublished - Jun 10 1988
Externally publishedYes

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ASJC Scopus subject areas

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

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