1996年
Rearrangement of the hydrogen-bonded network of the clathrate hydrates encaging polar guest
Molecular Simulation
- ,
- ,
- 巻
- 16
- 号
- 1-3
- 開始ページ
- 151
- 終了ページ
- 165
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1080/08927029608024069
- 出版者・発行元
- Taylor and Francis Inc.
Rearrangement process of the hydrogen-bonded network of clathrate hydrate of the polar guest ethylamine is examined by the molecular dynamics simulation. The hydrogen-bonded network rearrangements with reorientation of water or migration of water are observed in the 10 ns trajectories and analyzed in term of a representative connectivity pattern of a time zone longer than a time scale of vibrational motion of molecules. The most frequent rearrangement is the reorientation of single water molecule rotating 180° around its twofold axis in the network unlike Bjerrum's picture of molecular rotation in ice. Migration of water in the host lattice rarely occurs and very long time (several hundred pico second) is required to complete the rearrangement process since cooperative reorientation of many neighboring water is necessarily accompanied. The correlation of reorientational motion of water appears to decay not with the Debye type but rather with a power-law behavior.
- ID情報
-
- DOI : 10.1080/08927029608024069
- ISSN : 0892-7022
- SCOPUS ID : 1842559269