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

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 intera...

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Published inThe Journal of chemical physics Vol. 131; no. 24; p. 244510
Main Authors Belosudov, Rodion V, Subbotin, Oleg S, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki, Belosludov, Vladimir R
Format Journal Article
LanguageEnglish
Published United States 28.12.2009
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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 I(h)" 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.
AbstractList 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 I(h)" 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.
Author Mizuseki, Hiroshi
Belosludov, Vladimir R
Belosudov, Rodion V
Kawazoe, Yoshiyuki
Subbotin, Oleg S
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  givenname: Rodion V
  surname: Belosudov
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  email: rodion@imr.edu
  organization: Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan. rodion@imr.edu
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  givenname: Oleg S
  surname: Subbotin
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  givenname: Hiroshi
  surname: Mizuseki
  fullname: Mizuseki, Hiroshi
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  givenname: Yoshiyuki
  surname: Kawazoe
  fullname: Kawazoe, Yoshiyuki
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  givenname: Vladimir R
  surname: Belosludov
  fullname: Belosludov, Vladimir R
BackLink https://www.ncbi.nlm.nih.gov/pubmed/20059082$$D View this record in MEDLINE/PubMed
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Snippet In order to accurately estimate the thermodynamic properties of hydrogen clathrate hydrates, we developed a method based on the solid solution theory of van...
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Title Accurate description of phase diagram of clathrate hydrates at the molecular level
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