Engineering a molecular model for water phase equilibrium over a wide temperature range

Georgios C. Boulougouris, Ioannis Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

139 Citations (Scopus)

Abstract

The pure water phase equilibrium is calculated over a wide temperature range using the Gibbs ensemble Monte Carlo method with simple two-body molecular models. The Ewald summation method is used to account for the long-range Coulombic interactions. Coexisting liquid and vapor densities and vapor pressure at different temperatures are calculated explicitly. A new expression is developed for the direct calculation of pressure suitable for systems where the Ewald method is used. To improve agreement with experimental data, a simple scaling procedure is proposed that allows reparametrization of the molecular models without the need for additional calculations. Critical constants, second virial coefficient, and heat of vaporization are calculated from the different models. Finally, water structure is examined at low and high temperature. In all cases, comparison with experimental data is shown.

Original languageEnglish
Pages (from-to)1029-1035
Number of pages7
JournalJournal of Physical Chemistry B
Volume102
Issue number6
Publication statusPublished - 5 Feb 1998
Externally publishedYes

Fingerprint

Molecular Models
Phase equilibria
engineering
Temperature
Water
water
Vapor Pressure
Monte Carlo Method
heat of vaporization
Density of liquids
Density of gases
Volatilization
virial coefficients
Vapor pressure
Vaporization
vapor pressure
temperature
Monte Carlo method
Monte Carlo methods
Hot Temperature

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Engineering a molecular model for water phase equilibrium over a wide temperature range. / Boulougouris, Georgios C.; Economou, Ioannis; Theodorou, Doros N.

In: Journal of Physical Chemistry B, Vol. 102, No. 6, 05.02.1998, p. 1029-1035.

Research output: Contribution to journalArticle

Boulougouris, Georgios C. ; Economou, Ioannis ; Theodorou, Doros N. / Engineering a molecular model for water phase equilibrium over a wide temperature range. In: Journal of Physical Chemistry B. 1998 ; Vol. 102, No. 6. pp. 1029-1035.
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