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, M. Carignano, I. Szleifer, H. Corti

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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
Issue number11
Publication statusPublished - 1 Nov 2011


ASJC Scopus subject areas

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

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