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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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
Volume114
Issue number18
DOIs
Publication statusPublished - 16 Sep 2016

Fingerprint

Methane
Molecular Dynamics Simulation
Hydrates
dioxides
Carbon Dioxide
hydrates
Lattice constants
Molecular dynamics
carbon dioxide
methane
molecular dynamics
Derivatives
Temperature
Computer simulation
Compressibility
Pressure
Thermal expansion
simulation
Hot Temperature
compressibility

Keywords

  • 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

Cite this

Molecular dynamics simulations of pure methane and carbon dioxide hydrates : lattice constants and derivative properties. / Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis.

In: Molecular Physics, Vol. 114, No. 18, 16.09.2016, p. 2672-2687.

Research output: Contribution to journalArticle

Costandy, Joseph ; Michalis, Vasileios K. ; Tsimpanogiannis, Ioannis N. ; Stubos, Athanassios K. ; Economou, Ioannis. / Molecular dynamics simulations of pure methane and carbon dioxide hydrates : lattice constants and derivative properties. In: Molecular Physics. 2016 ; Vol. 114, No. 18. pp. 2672-2687.
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