Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

Ioannis N. Tsimpanogiannis, Joseph Costandy, Panagiotis Kastanidis, Sally El Meragawi, Vasileios K. Michalis, Nikolaos I. Papadimitriou, Stylianos N. Karozis, Nikolaos I. Diamantonis, Othonas A. Moultos, George E. Romanos, Athanassios K. Stubos, Ioannis G. Economou

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14 Citations (Scopus)


Clathrate hydrates have characteristic properties that render them attractive for a number of industrial applications. Of particular interest are the following two cases: (i) the incorporation of large amounts of gas molecules into the solid structure has resulted in considering hydrates as possible material for the storage/transportation of energy or environmental gases, and (ii) the selective incorporation of guest molecules into the solid structure has resulted in considering hydrates for gas-mixture separations. For the proper design of such industrial applications, it is essential to know accurately a number of thermodynamic, structural and transport properties. Such properties can either be measured experimentally or calculated at different scales that span the molecular scale-up to the continuum scale. By using clathrate hydrates as a particular case study, we demonstrate that performing studies at multiple length scales can be utilised in order to obtain properties that are essential to process design.

Original languageEnglish
Pages (from-to)2041-2060
Number of pages20
JournalMolecular Physics
Issue number15-16
Publication statusPublished - 15 Apr 2018


  • Clathrate hydrate
  • experimental
  • grand canonical Monte Carlo
  • molecular dynamics
  • three-phase equilibria

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