Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane + Carbon Dioxide + Water) Mixture: Experimental Measurements and Molecular Dynamics Simulations

Panagiotis Kastanidis, Vasileios K. Michalis, George E. Romanos, Athanassios K. Stubos, Ioannis Economou, Ioannis N. Tsimpanogiannis

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

New experimental measurements (at 10 MPa and 323.15 K) and molecular dynamics (MD) simulations (at 10 MPa and 323.15 K, 50 MPa and 344.25 K, and 50 MPa and 375.5 K) are reported in order to measure/predict the aqueous solubilities of the ternary methane-carbon dioxide-water system under two-phase (vapor-liquid) equilibrium conditions. The TIP4P/ice, TraPPE-UA, and OPLS-UA force fields for water, carbon dioxide, and methane, respectively, are used, according to the modifications introduced in the recent study by Michalis et al. (Phys. Chem. Chem. Phys., 2016, 18, 23538-23548) for the binary methane-carbon dioxide hydrate. The MD calculated values for the solubility are in good agreement with the newly available experimental measurements. The molecular dynamics simulations clearly indicate that the solubility of each gas decreases by the addition of the other gas. The particular conclusion is in excellent agreement with the conclusion obtained from the new experimental measurements reported in the current study, as well as the analysis of previously reported experimental measurements. The new experimental solubility measurements are found to be in very good agreement with the limited available experimental data in the literature for the ternary mixture.

Original languageEnglish
Pages (from-to)1027-1035
Number of pages9
JournalJournal of Chemical and Engineering Data
Volume63
Issue number4
DOIs
Publication statusPublished - 12 Apr 2018

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Methane
Carbon Dioxide
Molecular dynamics
Carbon dioxide
Solubility
Water
Computer simulation
Gases
Ice
Hydrates
Phase equilibria

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane + Carbon Dioxide + Water) Mixture : Experimental Measurements and Molecular Dynamics Simulations. / Kastanidis, Panagiotis; Michalis, Vasileios K.; Romanos, George E.; Stubos, Athanassios K.; Economou, Ioannis; Tsimpanogiannis, Ioannis N.

In: Journal of Chemical and Engineering Data, Vol. 63, No. 4, 12.04.2018, p. 1027-1035.

Research output: Contribution to journalArticle

Kastanidis, Panagiotis ; Michalis, Vasileios K. ; Romanos, George E. ; Stubos, Athanassios K. ; Economou, Ioannis ; Tsimpanogiannis, Ioannis N. / Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane + Carbon Dioxide + Water) Mixture : Experimental Measurements and Molecular Dynamics Simulations. In: Journal of Chemical and Engineering Data. 2018 ; Vol. 63, No. 4. pp. 1027-1035.
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