Anisotropic lattice expansion of structure H clathrate hydrates induced by help guest: Experiments and molecular dynamics simulations

Kotaro Murayama, Satoshi Takeya, Saman Alavi, Ryo Ohmura

研究成果: Article査読

21 被引用数 (Scopus)

抄録

The structure H (sH) clathrate hydrates of neo-hexane with argon, krypton, and methane help gases are synthesized to study the effect of the help gas on the crystal lattice structure. Powder X-ray diffraction (PXRD) measurements on these hydrates were performed for temperatures in the range of 93-183 K, and the a-axis and c-axis lattice constants and the small and medium sH cage occupancies were determined. The PXRD results show that the a-axis lattice constants of the three clathrate hydrates are close in magnitude, but at each temperature, for the c-axis lattice constants c(CH4) > c(Kr) > c(Ar). Parrinello-Rahman molecular dynamics (MD) simulations were performed on the three sH clathrate hydrate phases. The PXRD observed trends in the a-axis and c-axis lattice constants at different temperatures were reproduced by the simulations. The dynamics of the small cage guests are characterized by the velocity autocorrelation functions. The experiments and computations show the complex interplay of the molecular size and interaction energies in determining the lattice structure and stability of even relatively simple clathrate hydrates of nonpolar, hydrophobic molecules.

本文言語English
ページ(範囲)21323-21330
ページ数8
ジャーナルJournal of Physical Chemistry C
118
37
DOI
出版ステータスPublished - 2014 9 18

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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