Phase behavior of different forms of ice filled with hydrogen molecules

Lukman Hakim; Kenichiro Koga; Hideki Tanaka

doi:10.1103/PhysRevLett.104.115701

Phase behavior of different forms of ice filled with hydrogen molecules

Lukman Hakim^*
, Kenichiro Koga
, Hideki Tanaka

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.

Original language	English
Article number	115701
Journal	Physical Review Letters
Volume	104
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.104.115701
Publication status	Published - 16 Mar 2010
Externally published	Yes

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10.1103/PhysRevLett.104.115701

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title = "Phase behavior of different forms of ice filled with hydrogen molecules",

abstract = "A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.",

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N2 - A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.

AB - A hybrid grand-canonical Monte Carlo simulation has been performed to investigate the hydrogen hydrate compounds in which hydrogen molecules are stored in ice II and ice Ic. A simple theoretical model, which can reproduce the simulation results, provides the phase diagrams of the two-component system in the pressure-composition plane. Stability enhancement of the two ice forms by hydrogen is quantified by the chemical potential calculation of water. The phase transitions among various phases including the two hydrogen hydrates are predicted as functions of pressure, hydrogen occupancy, and temperature.

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DO - 10.1103/PhysRevLett.104.115701

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Phase behavior of different forms of ice filled with hydrogen molecules

Abstract

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