Refine your search�ソスF     
Report No.

Structural transformation of methane hydrate from cage clathrate to filled ice

Ikeda, Takashi; Terakura, Kiyoyuki*

The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the $textit{ab initio}$ constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5GPa. 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 $textquotedblleft filled icetextquotedblright proposed by Loveday textit{et al.}$ [Phys. Rev. Lett. $textbf{87}$, 215501 (2001).]



- Accesses




Category:Chemistry, Physical



[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.