Structure, dynamics and thermodynamic stability of high-pressure ices and clathrate hydrates

Takuma Yagasaki, Kazuhiro Himoto, Tatsuya Nakamura, Masakazu Matsumoto, Hideki Tanaka

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We present the recent development of simulation studies on structure and dynamics of high-pressure ices and filled ices. After surveying the representative structures of ices, focus is placed on some properties of one of the ice polymorphs, plastic ice, which has been theoretically predicted but not yet been found experimentally. Its intervention between ice VII and liquid water enables to account for large discrepancies among various experimental melting curves of ice VII. We also examine the dynamical properties of the filled ice in which hydrogen molecules are contained in void space of the low-pressure cubic ice. In contrast to the plastic ice, which has a bearing on ice VII, it exhibits a gradual change to each rotator phase of guest hydrogen and/or host water molecules.

Original languageEnglish
Pages (from-to)868-873
Number of pages6
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - Aug 13 2015

Keywords

  • dynamics
  • filled ice
  • ice
  • structure
  • thermodynamic stability

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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