Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

Original languageEnglish
Article number124512
JournalJournal of Chemical Physics
Volume144
Issue number12
DOIs
Publication statusPublished - 28 Mar 2016

Fingerprint

Methane
Hydrates
dioxides
Carbon Dioxide
hydrates
Lattice constants
Molecular dynamics
carbon dioxide
methane
molecular dynamics
Gas hydrates
field theory (physics)
Thermal expansion
thermal expansion
trends
Temperature
Water
Computer simulation
coefficients
gases

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies. / Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis.

In: Journal of Chemical Physics, Vol. 144, No. 12, 124512, 28.03.2016.

Research output: Contribution to journalArticle

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