Thermodynamic stability of hydrogen hydrates of ice Ic and II structures

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The occupancy of hydrogen inside the voids of ice Ic and ice II, which gives two stable hydrogen hydrate compounds at high pressure and temperature, has been examined using a hybrid grand-canonical Monte Carlo simulation in wide ranges of pressure and temperature. The simulation reproduces the maximum hydrogen-to-water molar ratio and gives a detailed description on the hydrogen influence toward the stability of ice structures. A simple theoretical model, which reproduces the simulation results, provides a global phase diagram of two-component system in which the phase transitions between various phases can be predicted as a function of pressure, temperature, and chemical composition. A relevant thermodynamic potential and statistical-mechanical ensemble to describe the filled-ice compounds are discussed, from which one can derive two important properties of hydrogen hydrate compounds: the isothermal compressibility and the quantification of thermodynamic stability in term of the chemical potential.

Original languageEnglish
Article number144105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number14
DOIs
Publication statusPublished - Oct 13 2010

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Ice
Hydrates
hydrates
Hydrogen
ice
Thermodynamic stability
thermodynamics
hydrogen
simulation
Chemical potential
Compressibility
Temperature
compressibility
Phase diagrams
voids
chemical composition
Phase transitions
phase diagrams
Thermodynamics
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Thermodynamic stability of hydrogen hydrates of ice Ic and II structures. / Hakim, Lukman; Koga, Kenichiro; Tanaka, Hideki.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 82, No. 14, 144105, 13.10.2010.

Research output: Contribution to journalArticle

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