Structural transformation of methane hydrate from cage clathrate to filled ice

DOI PDF 被引用文献3件
  • Takashi Ikeda
    JRCAT, Angstrom Technology Partnership (ATP), 1-1-1 Higashi, Tsukuba, Ibaraki 305-0046, Japan
  • Kiyoyuki Terakura
    Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

書誌事項

公開日
2003-10-01
DOI
  • 10.1063/1.1606437
公開者
AIP Publishing

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説明

<jats:p>The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the ab initio constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5 GPa. After the breakdown of cage structures water molecules form a channel surrounding a chain of methane molecules prominent in MH-III. In our MH-III there exists a single peak of C-D stretching mode showing blueshift in agreement with experiment. Our study supports the existence of “filled ice” proposed by Loveday et al. [Phys. Rev. Lett. 87, 215501 (2001)].</jats:p>

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