Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model

J. Gelman Constantin, A. Rodriguez Fris, G. Appignanesi, Marcelo Carignano, I. Szleifer, H. Corti

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The structure of water clusters (H 2O) n (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the two-state picture derived from the analysis of the inherent dynamics of bulk SPC/E water. The water molecules at the outer interface of the coldest clusters are more structured than those in the inner core. The geometrical constraint of the interface forces the surface molecules to lose one neighbor and adopt a local angular distribution of hydrogen bonds resembling that found in the basal plane of ice Ih.

Original languageEnglish
Article number126
JournalEuropean Physical Journal E
Volume34
Issue number11
DOIs
Publication statusPublished - 1 Nov 2011
Externally publishedYes

Fingerprint

Ice
ice
Water
water
Molecules
Angular distribution
Molecular Dynamics Simulation
Molecular dynamics
molecules
Hydrogen
Hydrogen bonds
angular distribution
hydrogen bonds
molecular dynamics
Temperature
Computer simulation
simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Surfaces and Interfaces
  • Chemistry(all)
  • Biophysics
  • Biotechnology

Cite this

Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water : Results from the TIP4P-ice model. / Gelman Constantin, J.; Rodriguez Fris, A.; Appignanesi, G.; Carignano, Marcelo; Szleifer, I.; Corti, H.

In: European Physical Journal E, Vol. 34, No. 11, 126, 01.11.2011.

Research output: Contribution to journalArticle

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