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 language | English |
|---|---|
| Pages (from-to) | 19876-19881 |
| Number of pages | 6 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 13 |
| Issue number | 44 |
| DOIs | |
| Publication status | Published - Nov 28 2011 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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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 journal › Article
}
TY - JOUR
T1 - Lattice- and network-structure in plastic ice
AU - Himoto, Kazuhiro
AU - Matsumoto, Masakazu
AU - Tanaka, Hideki
PY - 2011/11/28
Y1 - 2011/11/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=80455123706&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=80455123706&partnerID=8YFLogxK
U2 - 10.1039/c1cp21871a
DO - 10.1039/c1cp21871a
M3 - Article
C2 - 21915405
AN - SCOPUS:80455123706
VL - 13
SP - 19876
EP - 19881
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 44
ER -