Lattice- and network-structure in plastic ice

Research output: Contribution to journalArticle

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Abstract

We have investigated structural and energetic characteristics of plastic ice, which was found in a high pressure region such as 10 GPa by molecular dynamics simulation and free energy calculation. It was predicted that plastic ice intervenes between ice VII and liquid water, in which diffusion is suppressed but rotation is allowed. In the present work, the structure in plastic ice is explored from both local and global view points and focus is placed on the local arrangement, the extent of deviation from the ideal lattice position, and the hydrogen-bonded patterns. The roles of the attractive interaction and the repulsive part of Lennard-Jones potential are also examined. It is found that the higher interaction energy in plastic ice induces a large dislocation of water molecules, which eventually conducts a facile rotation. There are a large amount of hydrogen-bonds which do not orient to the tetrahedral directions. These orientational defects give rise to fusion of the two interpenetrating sublattices of ice VII leading to a plastic phase rather than defect-containing ice VII, which results in a unique network structure of the plastic ice.

Original languageEnglish
Pages (from-to)19876-19881
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number44
DOIs
Publication statusPublished - Nov 28 2011

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Ice
ice
plastics
Plastics
high energy interactions
Lennard-Jones potential
Defects
Water
defects
water
sublattices
Free energy
Molecular dynamics
Hydrogen
Hydrogen bonds
Fusion reactions
fusion
free energy
hydrogen bonds
molecular dynamics

ASJC Scopus subject areas

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

Cite this

Lattice- and network-structure in plastic ice. / Himoto, Kazuhiro; Matsumoto, Masakazu; Tanaka, Hideki.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 44, 28.11.2011, p. 19876-19881.

Research output: Contribution to journalArticle

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