Phase coexistence properties of polarizable water models

Kenji Kiyohara, Keith E. Gubbins, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

96 Scopus citations

Abstract

Vapour–liquid coexistence densities near the critical point are reported for polarizable water models, determined by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. Previously proposed point charge models rescaled to match the experimental permanent dipole moment in the gas phase were used. Isotropic polarizability was added to account for three-body and higher order interactions in dense phases. The coexistence density, vapour pressure and heat of vaporization of the models were calculated. The models used in this study, including a recently introduced polarizable model that gives good agreement with the experimental structure, do not give quantitative agreement with the experimental coexistence properties. The potential parameters of the models were varied in an attempt to improve agreement with experimental values for the coexistence properties.

Original languageEnglish (US)
Pages (from-to)803-808
Number of pages6
JournalMolecular Physics
Volume94
Issue number5
DOIs
StatePublished - Aug 1 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Phase coexistence properties of polarizable water models'. Together they form a unique fingerprint.

  • Cite this