Transferable model of water with variable molecular size

Péter T. Kiss, A. Baranyai

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

By decreasing the steepness of the repulsive wing in the intermolecular potential, one can extend the applicability of a water model to the high pressure region. Exploiting this trivial possibility, we published a polarizable model of water which provided good estimations not only of gas clusters, ambient liquid, hexagonal ice, but ice VII at very high pressures as well [A. Baranyai and P. Kiss, J. Chem. Phys. 133, 144109 (2010)10.1063/1.3490660]. This straightforward method works well provided the closest O-O distance is reasonably shorter in the high pressure phase than in hexagonal ice. If these O-O distances are close to each other and we fit the interactions to obtain an accurate picture of hexagonal ice, we underestimate the density of the high-pressure phases. This can be overcome if models use contracted molecules under high external pressure.In this paper we present a method, which is capable to describe the contraction of water molecules under high pressure by using two simple repulsion-attraction functions. These functions represent the dispersion interaction under low pressure and high pressure. The switch function varies between 0 and 1 and portions the two repulsions among the individual particles. The argument of the switch function is a virial-type expression, which can be interpreted as a net force compressing the molecule. We calculated the properties of gas clusters, densities, and internal energies of ambient water, hexagonal ice, ice III, ice VI, and ice VII phases and obtained excellent match of experimental data.

Original languageEnglish
Article number214111
JournalThe Journal of Chemical Physics
Volume134
Issue number21
DOIs
Publication statusPublished - Jun 7 2011

Fingerprint

Ice
ice
Water
water
Molecules
switches
Gases
Switches
molecules
internal energy
gases
compressing
wings
contraction
attraction
low pressure
flux density
interactions
slopes
Liquids

ASJC Scopus subject areas

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

Cite this

Transferable model of water with variable molecular size. / Kiss, Péter T.; Baranyai, A.

In: The Journal of Chemical Physics, Vol. 134, No. 21, 214111, 07.06.2011.

Research output: Contribution to journalArticle

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