Accurate description of phase diagram of clathrate hydrates at the molecular level

Rodion V. Belosludov, Oleg S. Subbotin, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Vladimir R. Belosludov

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

In order to accurately estimate the thermodynamic properties of hydrogen clathrate hydrates, we developed a method based on the solid solution theory of van der Waals and Platteeuw. This model allows one to take into account the influence of guest molecules on the host lattice and guest-guest interactions-especially when more than one guest molecule occupies a cage. The free energies, equations of state, and chemical potentials of hydrogen and mixed propane-hydrogen clathrate hydrates of cubic structure II with different cage fillings have been estimated using this approach. Moreover, the proposed theory has been used for construction p-T phase diagrams of hydrogen hydrate and mixed hydrogen-propane hydrates in a wide range of pressures and temperatures. For the systems with well defined interactions the calculated curves of "guest gas-hydrate-ice Ih" equilibrium agree with the available experimental data. We also believe that the present model allows one not only to calculate the hydrogen storage ability of known hydrogen hydrate but also predict this value for structures that have not yet been realized by experiment.

Original languageEnglish
Article number244510
JournalJournal of Chemical Physics
Volume131
Issue number24
DOIs
Publication statusPublished - 2009 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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