Study of the Effect of Tetrabutylammonium Halide Aqueous Solutions on the Gas Storage of Methane and Carbon Dioxide

Parisa Naeiji (), Tom K. Woo, Ryo Ohmura and Saman Alavi ()
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Parisa Naeiji: Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON K1A 0R6, Canada
Tom K. Woo: Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON K1A 0R6, Canada
Ryo Ohmura: Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-Ku, Yokohama 223-8522, Japan
Saman Alavi: Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON K1A 0R6, Canada

Energies, 2023, vol. 16, issue 13, 1-11

Abstract: In this study, the effect of tetrabutylammonium halide aqueous solutions on the gas storage of CH 4 and CO 2 gases were studied with molecular dynamics (MD) simulations. The results show that the surface tension and the gas molecules adsorbed at the interface decreases and increases, respectively, in the presence of TBAX (X: Br, Cl, F) in the aqueous phase compared to pure water at similar gas pressures. Both of these factors may facilitate gas uptake into cages during semi-clathrate hydrate formation. CO 2 showed a stronger intermolecular interaction with the water molecules since it was preferentially adsorbed at the interface, leading to a higher surface density as compared to CH 4 . Moreover, the relative increase in CH 4 adsorption on the surface was because of the hydrophobic interactions between the CH 4 molecules and the n-alkyl chains of the cation. The counter-ions of TBAXs can affect their surface activity. TBAX salts enhance the tetrahedral ordering of water molecules at the interface compared to the bulk, leading to a potential mechanism for forming semi-clathrate hydrates.

Keywords: interfacial tension; gas storage; tetrabutylammonium aqueous solutions; methane; carbon dioxide; gas hydrate (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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