Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations

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

Research output: Contribution to journalArticle

6 Citations (Scopus)


In the current study, we report an extensive series of Grand Canonical Monte Carlo simulations of H2 hydrates at pressures up to 500 MPa. The study examines the three most common hydrate structures (sI, sII, and sH). The average occupancy is calculated individually for each cavity by considering the enclathration mechanism as a process of gas adsorption in a porous solid. The correlation between chemical potential and pressure is determined through NVT Monte Carlo simulations. Simulations are performed for three water models (SPC/E, TIP4P/Ice, and TIP5P); the effect of quantum behaviour of H2 is also examined. In terms of engineering-type practical calculations, all of the examined models give similar results concerning the H2 content of the hydrate. Finally, the calculated cage occupancy values are utilised for the prediction of H2 content in hydrate systems with promoters (H2 + tetrahydrofuran) and an extensive comparison with experimental values is reported with good agreement between calculations and experiments.

Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalMolecular Physics
Publication statusAccepted/In press - 1 Jan 2017



  • cavity occupancy
  • Clathrate hydrate
  • gas storage capacity
  • Grand Canonical Monte Carlo
  • H hydrate
  • Langmuir absorption

ASJC Scopus subject areas

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

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