Theoretical study of clathrate hydrates with multiple occupation

Talgat M. Inerbaev, Vladimir R. Belosludov, Rodion Vladimirovich Belosludov, Marcel Sluiter, Yoshiyuki Kawazoe, Jun-Ichi Kudoh

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

In this work, the electronic, structural, dynamic and thermodynamic properties of structure II, H and tetragonal Ar clathrate hydrates have been calculated and the effect of multiple occupancy on their stability has been examined using first-principle and lattice dynamics calculations. The dynamic properties of these clathrates have been investigated depending on the number of guest molecules in a clathrate cage. It has been found that selected hydrate structures are dynamically stable. The calculated cell parameters are in agreement with experimental data. We also report the results of a systematic investigation of cage-like water structures using first-principle calculations. It has been observed that Ar clusters can be stabilized in different water cages and the stability is strongly dependent on the number of argon atoms inside the cages.

Original languageEnglish
Pages (from-to)55-60
Number of pages6
JournalJournal of Inclusion Phenomena
Volume48
Issue number1-2
DOIs
Publication statusPublished - 2004 Feb 1

Keywords

  • Clathrate hydrate
  • Equation of state
  • First-principle calculations
  • Lattice dynamics
  • Phonon density of states

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics

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