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

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1621-1644
Number of pages24
JournalBulletin of the Chemical Society of Japan
Volume79
Issue number11
DOIs
Publication statusPublished - 2006

Fingerprint

Ice
Hydrates
Water
Liquids
Thermodynamic stability
Potential energy surfaces
Phase behavior
Molecular dynamics
Structural properties
Thermodynamic properties
Thermodynamics
Crystalline materials
Computer simulation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

@article{afe9d2891c8e46a5a5fe7d64c3a9a862,
title = "Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate",
abstract = "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.",
author = "Hideki Tanaka and Kenichiro Koga",
year = "2006",
doi = "10.1246/bcsj.79.1621",
language = "English",
volume = "79",
pages = "1621--1644",
journal = "Bulletin of the Chemical Society of Japan",
issn = "0009-2673",
publisher = "Chemical Society of Japan",
number = "11",

}

TY - JOUR

T1 - Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate

AU - Tanaka, Hideki

AU - Koga, Kenichiro

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33750979569&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33750979569&partnerID=8YFLogxK

U2 - 10.1246/bcsj.79.1621

DO - 10.1246/bcsj.79.1621

M3 - Article

AN - SCOPUS:33750979569

VL - 79

SP - 1621

EP - 1644

JO - Bulletin of the Chemical Society of Japan

JF - Bulletin of the Chemical Society of Japan

SN - 0009-2673

IS - 11

ER -