The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study

Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis Economou, Athanassios K. Stubos

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9 Citations (Scopus)


We use grand canonical Monte Carlo simulations to examine the effect of the size of hydrate cavities (as reflected through the lattice constant of the hydrate unit cell) on the efficiency of clathrate hydrates in storing hydrogen gas. With this approach, the hydrate lattice is treated as a solid substrate where gas absorption takes place. Of practical interests are cases, where the lattice-size parameters are changed in such a way that they can promote/enhance multiple cavity occupancy, namely the presence of more than one guest-gas molecule in the same hydrate cavity. This phenomenon is commonly observed in the case of hydrogen hydrates and could increase their storage capacity. A parametric analysis is also carried out to quantify the correlation between the change in the lattice constant and the storage capacity since small changes in the size of the crystal unit cell may induce significant changes in the storage capacity especially in cases where multiple cavity occupancy occurs.

Original languageEnglish
Pages (from-to)2664-2671
Number of pages8
JournalMolecular Physics
Issue number18
Publication statusPublished - 16 Sep 2016



  • cavity occupancy
  • Clathrate hydrate
  • gas storage capacity
  • grand canonical Monte Carlo
  • hydrogen hydrate

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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