Can the molecular Ornstein-Zernike theory be used to study water under supercritical conditions?

Johannes Richardi, P. Jedlovszky, Pascal H. Fries, Claude Millot

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The molecular Ornstein-Zernike (MOZ) theory and Monte Carlo simulations are used to calculate the fluid properties of water for the well-known SPC/E model and a recently published polarizable model at four thermodynamic states. At ambient conditions the MOZ theory significantly underestimates the internal energies, the dielectric constants and the heights of the distribution function peaks. The agreement between simulation and theory considerably improves at supercritical states. The MOZ approach correctly describes the partially connected H bond network at high temperatures, whereas it fails to reproduce the tetrahedral network at ambient conditions. The self-consistent mean-field (SCMF) treatment is successfully applied to take the effects of the molecular polarizability into account. We conclude that the MOZ/SCMF method is a fast and well suited tool to study water under supercritical conditions.

Original languageEnglish
Pages (from-to)177-189
Number of pages13
JournalJournal of Molecular Liquids
Volume87
Issue number2
DOIs
Publication statusPublished - Sep 2000

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Water
water
Distribution functions
Permittivity
Thermodynamics
internal energy
Fluids
simulation
distribution functions
permittivity
thermodynamics
fluids
Temperature
Monte Carlo simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Can the molecular Ornstein-Zernike theory be used to study water under supercritical conditions? / Richardi, Johannes; Jedlovszky, P.; Fries, Pascal H.; Millot, Claude.

In: Journal of Molecular Liquids, Vol. 87, No. 2, 09.2000, p. 177-189.

Research output: Contribution to journalArticle

Richardi, Johannes ; Jedlovszky, P. ; Fries, Pascal H. ; Millot, Claude. / Can the molecular Ornstein-Zernike theory be used to study water under supercritical conditions?. In: Journal of Molecular Liquids. 2000 ; Vol. 87, No. 2. pp. 177-189.
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