Tetrahedrality and hydrogen bonds in water

Eszter Székely, Imre K. Varga, A. Baranyai

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We carried out extensive calculations of liquid water at different temperatures and pressures using the BK3 model suggested recently [P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013)]. In particular, we were interested in undercooled regions to observe the propensity of water to form tetrahedral coordination of closest neighbors around a central molecule. We compared the found tetrahedral order with the number of hydrogen bonds and with the partial pair correlation functions unfolded as distributions of the closest, the second closest, etc. neighbors. We found that contrary to the number of hydrogen bonds, tetrahedrality changes substantially with state variables. Not only the number of tetrahedral arrangements increases with lowering the pressure, the density, and the temperature but the domain size of connecting tetrahedral structures as well. The difference in tetrahedrality is very pronounced between the two sides of the Widom line and even more so between the low density amorphous (LDA) and high density amorphous (HDA) phases. We observed that in liquid water and in HDA, the 5th water molecule, contrary to ice and LDA, is positioned between the first and the second coordination shell. We found no convincing evidence of structural heterogeneity or regions referring to structural transition.

Original languageEnglish
Article number224502
JournalJournal of Chemical Physics
Volume144
Issue number22
DOIs
Publication statusPublished - Jun 14 2016

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Hydrogen bonds
hydrogen bonds
Water
water
Molecules
Ice
Liquids
liquids
molecules
ice
Temperature
temperature

ASJC Scopus subject areas

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

Cite this

Tetrahedrality and hydrogen bonds in water. / Székely, Eszter; Varga, Imre K.; Baranyai, A.

In: Journal of Chemical Physics, Vol. 144, No. 22, 224502, 14.06.2016.

Research output: Contribution to journalArticle

Székely, Eszter ; Varga, Imre K. ; Baranyai, A. / Tetrahedrality and hydrogen bonds in water. In: Journal of Chemical Physics. 2016 ; Vol. 144, No. 22.
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