Thermal expansivities of cubic ice I and ice VII

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The free energies of low pressure cubic ice I and high pressure ice VII are calculated over a wide range of temperature in order to examine whether the negative thermal expansivity observed in ice I is a common feature across various ice morphologies. The Gibbs free energies for several proton disordered structures are minimized with respect to volume variation. This enables us to evaluate the thermal expansivity at fixed temperature and pressure from only intermolecular interaction potential. While the negative thermal expansivity of the low pressure ice I in low temperature regime is successfully reproduced, it is found that the expansivity is always positive for the high pressure ice VII.

Original languageEnglish
Pages (from-to)561-567
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume461-462
DOIs
Publication statusPublished - Apr 2 1999

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pressure ice
Ice
ice
Hot Temperature
Pressure
low pressure
Gibbs free energy
Temperature
free energy
temperature
protons
Free energy
Protons
interactions

Keywords

  • Cubic ice
  • Ice VII
  • Thermal expansivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Thermal expansivities of cubic ice I and ice VII. / Tanaka, Hideki.

In: Journal of Molecular Structure: THEOCHEM, Vol. 461-462, 02.04.1999, p. 561-567.

Research output: Contribution to journalArticle

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