Structural and thermodynamic properties of different phases of supercooled liquid water

P. Jedlovszky, Lívia B. Pártay, Albert P. Bartók, Vladimir P. Voloshin, Nikolai N. Medvedev, Giovanni Garberoglio, Renzo Vallauri

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs Ih, III, and VI exists.

Original languageEnglish
Article number244503
JournalThe Journal of Chemical Physics
Volume128
Issue number24
DOIs
Publication statusPublished - 2008

Fingerprint

Ice
Structural properties
ice
Thermodynamic properties
thermodynamic properties
interstitials
Water
Liquids
liquids
water
Molecules
molecules
polyhedrons
Angular distribution
Neutron scattering
neutron scattering
Polymorphism
angular distribution
computerized simulation
Hydrogen

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Jedlovszky, P., Pártay, L. B., Bartók, A. P., Voloshin, V. P., Medvedev, N. N., Garberoglio, G., & Vallauri, R. (2008). Structural and thermodynamic properties of different phases of supercooled liquid water. The Journal of Chemical Physics, 128(24), [244503]. https://doi.org/10.1063/1.2939119

Structural and thermodynamic properties of different phases of supercooled liquid water. / Jedlovszky, P.; Pártay, Lívia B.; Bartók, Albert P.; Voloshin, Vladimir P.; Medvedev, Nikolai N.; Garberoglio, Giovanni; Vallauri, Renzo.

In: The Journal of Chemical Physics, Vol. 128, No. 24, 244503, 2008.

Research output: Contribution to journalArticle

Jedlovszky, P, Pártay, LB, Bartók, AP, Voloshin, VP, Medvedev, NN, Garberoglio, G & Vallauri, R 2008, 'Structural and thermodynamic properties of different phases of supercooled liquid water', The Journal of Chemical Physics, vol. 128, no. 24, 244503. https://doi.org/10.1063/1.2939119
Jedlovszky, P. ; Pártay, Lívia B. ; Bartók, Albert P. ; Voloshin, Vladimir P. ; Medvedev, Nikolai N. ; Garberoglio, Giovanni ; Vallauri, Renzo. / Structural and thermodynamic properties of different phases of supercooled liquid water. In: The Journal of Chemical Physics. 2008 ; Vol. 128, No. 24.
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