Anomalous thermodynamic properties of ice XVI and metastable hydrates

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


A new ice polymorph, called ice XVI, has recently been discovered experimentally by extracting the guest molecules from Ne hydrate. The ice and its filled form (clathrate hydrate) have a unique network topology which results in several interesting properties. Here we provide a theoretical method to calculate thermodynamic properties of a semiopen system in equilibrium with guest gas and thus occupancy of the guest can be varied with temperature and pressure. Experimental observations such as the disappearance of negative thermal expansivity and contraction of the host lattice upon encaging guest molecules are well reproduced, and those behaviors are elucidated in terms of the free energy of cage occupation and its temperature and pressure dependence. We propose an application of the method for preparing ice XVI to create metastable clathrate hydrates having intriguing properties with much lower occupancy of guest molecules than that at equilibrium, which otherwise cannot form.

Original languageEnglish
Article number054118
JournalPhysical Review B
Issue number5
Publication statusPublished - Feb 29 2016

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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