Thermodynamic phase behavior of binary clathrate hydrates: Computational prediction

V. R. Belosludov, O. S. Subbotin, R. V. Belosludov, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The numerical method has been developed to predict structural, dynamical and thermodynamic properties of binary clathrate hydrates with the possibility of multiple filling of cavities by guest molecules. The thermodynamic conditions of hydrate formation at equilibrium of guest gas phase with ice are determined within proposed model. As an example, the binary H2 + CH4 hydrates have been analyzed. For the mixed hydrogen + methane hydrates it has been demonstrated that thermodynamic stability depends on the filling degree of small cavities by methane molecules and stability area extends to lower pressure with increasing filling. Regions of stability of hydrate phases sI and sII in p-T plane have been determined.

Original languageEnglish
Pages (from-to)S187-S193
JournalComputational Materials Science
Volume49
Issue number4 SUPPL.
DOIs
Publication statusPublished - 2010 Oct

Keywords

  • Binary clathrate hydrates
  • Dynamical properties
  • Structural properties
  • Theory
  • Thermodynamic stability

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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