Rearrangement of the hydrogen-bonded network of the clathrate hydrates encaging polar guest

Kenichiro Koga, Hideki Tanaka, Koichiro Nakanishi

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Abstract

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.

Original languageEnglish
Pages (from-to)151-165
Number of pages15
JournalMolecular Simulation
Volume16
Issue number1-3
Publication statusPublished - 1996
Externally publishedYes

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Keywords

  • Clathrate hydrates
  • Hydrogen-bonded network
  • Polar guest
  • Rearrangement

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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