Topological building blocks of hydrogen bond network in water

Masakazu Matsumoto, A. Baba, I. Ohmine

Research output: Contribution to journalArticle

66 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
JournalThe Journal of Chemical Physics
Volume127
Issue number13
DOIs
Publication statusPublished - 2007
Externally publishedYes

Fingerprint

Hydrogen bonds
hydrogen bonds
fragments
Water
water
Statistics
statistics
Temperature
Defects
defects
Liquids
liquids

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Topological building blocks of hydrogen bond network in water. / Matsumoto, Masakazu; Baba, A.; Ohmine, I.

In: The Journal of Chemical Physics, Vol. 127, No. 13, 134504, 2007.

Research output: Contribution to journalArticle

@article{f8e2d9568f444502b1fd474e2040b8e9,
title = "Topological building blocks of hydrogen bond network in water",
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.",
author = "Masakazu Matsumoto and A. Baba and I. Ohmine",
year = "2007",
doi = "10.1063/1.2772627",
language = "English",
volume = "127",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - Topological building blocks of hydrogen bond network in water

AU - Matsumoto, Masakazu

AU - Baba, A.

AU - Ohmine, I.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=34948884688&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34948884688&partnerID=8YFLogxK

U2 - 10.1063/1.2772627

DO - 10.1063/1.2772627

M3 - Article

AN - SCOPUS:34948884688

VL - 127

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 134504

ER -