Topological building blocks of hydrogen bond network in water

M. Matsumoto, A. Baba, I. Ohmine

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

Basic three-dimensional units of the network, called fragments, are introduced to characterize the hydrogen bond (HB) network structure of water. Topological differences among normal liquid water, water at low temperature, and water under high pressure are elucidated by their fragment statistics. Water at low temperature has almost defect-free network and is filled with stable fragments with small distortion. It is found that there exists a certain way on how fragments mutually aggregate. Well-formed aggregates heterogeneously constitute very stable network structures. HB network rearrangements occur scarcely inside these aggregated domains but take place in their surface areas. The heterogeneity of HB structure and rearrangement in water is thus explained in terms of the fragment structure and its rearrangements. The fragment analysis thus elucidates the intermediate-range order in water HB network.

Original languageEnglish
Article number134504
JournalJournal of Chemical Physics
Volume127
Issue number13
DOIs
Publication statusPublished - Oct 11 2007
Externally publishedYes

ASJC Scopus subject areas

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

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