Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate

被引：0
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作者：
Tanaka, Hideki [1 ]
Koga, Kenichiro [1 ]
机构：
[1] Department of Chemistry, Faculty of Science, Okayama University, 3-1-1 Tsushima, Okayama 700-8530
来源：
Bulletin of the Chemical Society of Japan | 2006年 / 79卷 / 11期
关键词：
We have investigated various anomalous properties of water such as the divergent character of the thermodynamic functions and liquid-liquid transition in supercooled water; the phase behaviors of water and new ices in nanoscale confinement; the thermodynamic stability of clathrate hydrates over a wide range of pressure; and anomalous thermodynamic and structural properties of ices. These are studied by some theoretical calculations and Monte Carlo/molecular dynamics computer simulations. It is demonstrated that the potential energy surface and the connectivity of supercooled water are keys to understand why liquid-liquid transition can take place in deeply supercooled water. A tetrahedral coordination of water is preserved even in extreme confinements; forming tubule ice and bilayer crystalline (or amorphous) ice; although the heavy stress makes the bond angles and lengths different from the ideal values. Thermodynamic stability of clathrate hydrates; including double occupancy; is more accurately predicted by considering the host-guest coupling and other factors. The negative thermal expansivity and the change in slope of the Debye-Waller factor of ice are explained with a simple model of water. © 2006 The Chemical Society of Japan;
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页码：1621 / 1644
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