Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

Joseph Costandy, Vasileios K. Michalis, Ioannis N. Tsimpanogiannis, Athanassios K. Stubos, Ioannis Economou

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11 Citations (Scopus)


We report extensive molecular dynamics simulation results of pure methane and carbon dioxide hydrates at pressure and temperature conditions that are of interest to various practical applications. We focus on the calculation of the lattice constants of the two pure hydrates and their dependence on pressure and temperature. The calculated lattice constants are correlated using second order polynomials which are functions of either temperature or pressure. Finally, the obtained correlations are used in order to calculate two derivative properties, namely the isothermal compressibility and the isobaric thermal expansion coefficient. The current simulation results are also compared against reported experimental measurements and other simulation studies and good agreement is found for the case of isothermal compressibility. On the other hand, for the case of isobaric thermal expansion coefficient good agreement is found only with other simulation studies, while the simulation studies are in disagreement with experiments, particularly at low temperatures.

Original languageEnglish
Pages (from-to)2672-2687
Number of pages16
JournalMolecular Physics
Issue number18
Publication statusPublished - 16 Sep 2016



  • carbon dioxide hydrates
  • derivative properties
  • lattice constant
  • Methane hydrates
  • molecular dynamics simulation

ASJC Scopus subject areas

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

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