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Molecular simulation of confined ethaline-based deep eutectic solvents for separations of carbon dioxide from methane
  • Jiaming Xu,
  • Francisco Hung
Jiaming Xu
Northeastern University
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Francisco Hung
Northeastern University

Corresponding Author:[email protected]

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Classical molecular dynamics simulations were used to study the separation of carbon dioxide from methane by three formulations of the deep eutectic solvent (DES) ethaline (choline chloride: ethylene glycol at 1:2, 1:4 and 1:8 molar ratios), in the bulk and confined inside carbon and titania slit pores of two different pore widths, 2 nm and 5 nm. The highest permselectivities (~20) are observed for 1:2 ethaline in a 5 nm carbon pore, followed by the 1:4 DES in a 5 nm graphite pore, 1:2 ethaline in a 2 nm carbon pore and the 1:8 bulk DES. Our results indicate that variations in the ratio of ethylene glycol, which in turn affect the interactions of all DES species with the gas molecules and the different pore walls, plus confinement effects resulting from varying the pore sizes, can affect the gas separation performance of these systems in complex ways.
13 Dec 2022Submitted to AIChE Journal
14 Dec 2022Submission Checks Completed
14 Dec 2022Assigned to Editor
14 Dec 2022Review(s) Completed, Editorial Evaluation Pending
07 Jan 2023Reviewer(s) Assigned
05 Feb 2023Editorial Decision: Revise Minor
15 Feb 20231st Revision Received
18 Feb 2023Submission Checks Completed
18 Feb 2023Assigned to Editor
18 Feb 2023Review(s) Completed, Editorial Evaluation Pending
07 Mar 2023Editorial Decision: Accept