Dynamical properties of supercooled water close to the liquidliquid coexistence lines, and their relation to those at ambient conditions

P. Jedlovszky, Giovanni Garberoglio, Renzo Vallauri

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We report results of molecular dynamics simulations of supercooled bulk water at 180 K, close to the liquid/liquid coexistence lines recently discovered in the supercooled regime, both experimentally and by computer simulations. Despite the considerable differences in the densities of the three states considered, the obtained velocity autocorrelation functions display very similar behaviour in every case. On the other hand, the corresponding spectra show the presence of three well-defined modes. The two modes at higher frequencies are assigned to the symmetric and asymmetric stretching motions, respectively, whereas the lowest frequency mode to the bending and torsional motions in clusters of five hydrogen-bonded water molecules. A careful fitting procedure demonstrates the presence of such clusters also in the normal liquid phase of water at ambient conditions.

Original languageEnglish
Article number284105
JournalJournal of Physics Condensed Matter
Volume22
Issue number28
DOIs
Publication statusPublished - Jul 21 2010

Fingerprint

Water
Liquids
water
Computer simulation
Molecular Dynamics Simulation
liquids
Autocorrelation
Computer Simulation
autocorrelation
Stretching
Molecular dynamics
Hydrogen
liquid phases
computerized simulation
molecular dynamics
low frequencies
Molecules
hydrogen
molecules
simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Medicine(all)

Cite this

Dynamical properties of supercooled water close to the liquidliquid coexistence lines, and their relation to those at ambient conditions. / Jedlovszky, P.; Garberoglio, Giovanni; Vallauri, Renzo.

In: Journal of Physics Condensed Matter, Vol. 22, No. 28, 284105, 21.07.2010.

Research output: Contribution to journalArticle

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