Prediction of physical properties of water under extremely supercritical conditions

A molecular dynamics study

Hiroshi Sakuma, Masahiro Ichiki, Katsuyuki Kawamura, Kiyoshi Fuji-Ta

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The physical properties of water under a wide range of pressure and temperature conditions are important in fundamental physics, chemistry, and geoscience. Molecular simulations are useful for predicting and understanding the physical properties of water at phases extremely different from ambient conditions. In this study, we developed a new five-site flexible induced point charge model to predict the density, static dielectric constant, and transport properties of water in the extremely supercritical phase at high temperatures and pressures of up to 2000 K and 2000 MPa. The model satisfactorily reproduced the density, radial distribution function, static dielectric constant, reorientation time, and self-diffusion coefficients of water above the critical points. We also developed a database of the static dielectric constant, which is useful for discussing the electrical conductivity of aqueous fluids in the earths crust and mantle.

Original languageEnglish
Article number134506
JournalThe Journal of Chemical Physics
Volume138
Issue number13
DOIs
Publication statusPublished - Apr 7 2013

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Molecular dynamics
Physical properties
physical properties
molecular dynamics
Permittivity
Water
permittivity
predictions
water
Earth crust
radial distribution
Transport properties
retraining
Distribution functions
critical point
Earth mantle
Physics
diffusion coefficient
transport properties
Earth (planet)

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Prediction of physical properties of water under extremely supercritical conditions : A molecular dynamics study. / Sakuma, Hiroshi; Ichiki, Masahiro; Kawamura, Katsuyuki; Fuji-Ta, Kiyoshi.

In: The Journal of Chemical Physics, Vol. 138, No. 13, 134506, 07.04.2013.

Research output: Contribution to journalArticle

Sakuma, Hiroshi ; Ichiki, Masahiro ; Kawamura, Katsuyuki ; Fuji-Ta, Kiyoshi. / Prediction of physical properties of water under extremely supercritical conditions : A molecular dynamics study. In: The Journal of Chemical Physics. 2013 ; Vol. 138, No. 13.
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