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Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations

Veesam, SK and Punnathanam, SN (2020) Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations. In: Journal of Physical Chemistry B, 124 (41). pp. 9195-9203.

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Official URL: https://doi.org/10.1021/acs.jpcb.0c05238


Quaternary ammonium salts such as tetra-n-butyl ammonium bromide (TBAB) are known to form semiclathrate hydrates. Since they form at much milder conditions compared to gas hydrates, they have evoked much interest in development of new technologies for gas storage and gas separations. In this work, we present a method to compute the phase equilibrium of TBAB semiclathrate. The TBAB molecule is modeled using OPLS-AA and GAFF force fields and the results from simulations are compared with experimental data to determine the ability of the force fields to accurately predict the semiclathrate phase equilibria. It was observed that the OPLS-AA force field outperforms the GAFF force field in predicting the experimental phase equilibrium data. © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Journal of Physical Chemistry B
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to American Chemical Society.
Keywords: Digital storage; Gas hydrates; Hydration; Salts, Dissociation temperature; Experimental phase equilibria; Gas separations; Molecular simulations; OPLS-AA force field; Quaternary ammonium salt; Semi-clathrate hydrates; Tetra-n-butyl ammonium bromides, Phase equilibria, aqueous solution; article; dissociation; simulation
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 11 Feb 2023 04:03
Last Modified: 11 Feb 2023 04:03
URI: https://eprints.iisc.ac.in/id/eprint/80185

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