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Molecular Dynamics Simulations of Heterogeneous Hydrogen Bond Environment in Hydrophobic Deep Eutectic Solvents
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  • Usman Abbas,
  • Manh Tien Nguyen,
  • Qi Qiao,
  • Jian Shi,
  • Qing Shao
Usman Abbas
University of Kentucky

Corresponding Author:[email protected]

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Manh Tien Nguyen
University of Kentucky
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Qi Qiao
University of Kentucky
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Jian Shi
University of Kentucky
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Qing Shao
University of Kentucky
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Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. Their performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. An understanding of this heterogeneous hydrogen bond environment can be used to develop principles for designing high-performance DESs for extraction and other separation applications. We investigate the structure and dynamics of hydrogen bonds in eight hydrophobic DESs formed by decanoic acid, menthol, thymol, and Lidocaine using molecular dynamics simulations. The results show the diversity of hydrogen bonds in the eight DESs and their impact on diffusivity and molecular association. Each DES possesses four-six types of hydrogen bonds and one or two of them overwhelm the others in quantity and lifetime. The dominating hydrogen bonds determine whether the DESs are governed by intra- or inter-component associations. The component diffusivity presents an inverse relationship with the hydrogen bond strength.
07 Jan 2021Submitted to AIChE Journal
07 Jan 2021Submission Checks Completed
07 Jan 2021Assigned to Editor
17 Feb 2021Reviewer(s) Assigned
29 Mar 2021Editorial Decision: Revise Major
10 May 20211st Revision Received
14 May 2021Submission Checks Completed
14 May 2021Assigned to Editor
26 May 2021Reviewer(s) Assigned
11 Jul 2021Editorial Decision: Accept
28 Jul 2021Published in AIChE Journal. 10.1002/aic.17382