Hydrogen bonds between water molecules: Thermal expansivity of ice and water

Hideki Tanaka

doi:10.1016/S0167-7322(01)00136-2

Hydrogen bonds between water molecules: Thermal expansivity of ice and water

Hideki Tanaka

Research output: Contribution to journal › Conference article › peer-review

23 Citations (Scopus)

Abstract

The free energy components of two low pressure crystalline ices and an amorphous form of water are calculated over a wide range of temperatures. The Gibbs free energy at a given temperature is minimized with respect to volume of a system. This enables us to evaluate a thermal expansivity at fixed temperature and pressure from only intermolecular interaction potential. The negative thermal expansivity at low temperature is obtained for both crystalline ices and an amorphous form, which arises from the bending motion of hydrogen bonded molecules.

Original language	English
Pages (from-to)	323-332
Number of pages	10
Journal	Journal of Molecular Liquids
Volume	90
Issue number	1-3
DOIs	https://doi.org/10.1016/S0167-7322(01)00136-2
Publication status	Published - Feb 2001
Event	26th International Conference on Solution Chemistry (26 ICSC) - Fukuoka, Japan Duration: Jul 26 1999 → Jul 31 1999

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry

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10.1016/S0167-7322(01)00136-2

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title = "Hydrogen bonds between water molecules: Thermal expansivity of ice and water",

abstract = "The free energy components of two low pressure crystalline ices and an amorphous form of water are calculated over a wide range of temperatures. The Gibbs free energy at a given temperature is minimized with respect to volume of a system. This enables us to evaluate a thermal expansivity at fixed temperature and pressure from only intermolecular interaction potential. The negative thermal expansivity at low temperature is obtained for both crystalline ices and an amorphous form, which arises from the bending motion of hydrogen bonded molecules.",

author = "Hideki Tanaka",

note = "Funding Information: The author thanks Prof. R. J. Speedy and Dr. 0. Mishima for useful discussion on the origin the negative thermal expansivity. He is also grateful to I. Okabe for providing proton-disordered ice Ih and Ic. This work is supported partially by Grant-in-Aid by the Ministry of Education. Most of calculation was carried out with the use of supercomputers in Institute for Molecular Science.; 26th International Conference on Solution Chemistry (26 ICSC) ; Conference date: 26-07-1999 Through 31-07-1999",

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N1 - Funding Information: The author thanks Prof. R. J. Speedy and Dr. 0. Mishima for useful discussion on the origin the negative thermal expansivity. He is also grateful to I. Okabe for providing proton-disordered ice Ih and Ic. This work is supported partially by Grant-in-Aid by the Ministry of Education. Most of calculation was carried out with the use of supercomputers in Institute for Molecular Science.

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N2 - The free energy components of two low pressure crystalline ices and an amorphous form of water are calculated over a wide range of temperatures. The Gibbs free energy at a given temperature is minimized with respect to volume of a system. This enables us to evaluate a thermal expansivity at fixed temperature and pressure from only intermolecular interaction potential. The negative thermal expansivity at low temperature is obtained for both crystalline ices and an amorphous form, which arises from the bending motion of hydrogen bonded molecules.

AB - The free energy components of two low pressure crystalline ices and an amorphous form of water are calculated over a wide range of temperatures. The Gibbs free energy at a given temperature is minimized with respect to volume of a system. This enables us to evaluate a thermal expansivity at fixed temperature and pressure from only intermolecular interaction potential. The negative thermal expansivity at low temperature is obtained for both crystalline ices and an amorphous form, which arises from the bending motion of hydrogen bonded molecules.

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DO - 10.1016/S0167-7322(01)00136-2

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AN - SCOPUS:0035245811

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SP - 323

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JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - 1-3

Y2 - 26 July 1999 through 31 July 1999

ER -

Hydrogen bonds between water molecules: Thermal expansivity of ice and water

Abstract

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