loading page

Structure and Hydrogen Bonds of Hydrophobic Deep Eutectic Solvent-Aqueous Liquid-Liquid Interfaces
  • +2
  • Usman Abbas,
  • Qi Qiao,
  • Manh Tien Nguyen,
  • Jian Shi,
  • Qing Shao
Usman Abbas
University of Kentucky

Corresponding Author:[email protected]

Author Profile
Qi Qiao
University of Kentucky
Author Profile
Manh Tien Nguyen
University of Kentucky
Author Profile
Qing Shao
University of Kentucky
Author Profile


Hydrophobic deep eutectic solvents (DESs) emerge as candidates to extract organic substrates from aqueous solutions. The DES-aqueous liquid-liquid interface plays a vital role in the extraction ability of hydrophobic DES because the non-bulk structure of molecules at the interface could cause thermodynamic and kinetic barriers. One question is how the DES compositions affect the structural features of the DES-aqueous liquid-liquid interface. We investigate the density profile, dipole moment and hydrogen bonds of eight hydrophobic DES-aqueous liquid-liquid interfaces using molecular dynamics simulations. The eight DESs are composed of four organic compounds: decanoic acid, menthol, thymol, and lidocaine. The simulation results show the variations of dipole moment and hydrogen bond structure and dynamics at the liquid-liquid interfaces. Such variations could influence the extraction ability of DES through adjusting the partition and kinetics of organic substrates in the DES-aqueous biphasic systems.
13 May 2021Submitted to AIChE Journal
15 May 2021Submission Checks Completed
15 May 2021Assigned to Editor
26 May 2021Reviewer(s) Assigned
18 Jul 2021Editorial Decision: Revise Minor
08 Aug 20211st Revision Received
09 Aug 2021Submission Checks Completed
09 Aug 2021Assigned to Editor
23 Aug 2021Editorial Decision: Accept
Dec 2021Published in AIChE Journal volume 67 issue 12. 10.1002/aic.17427