Molecular dynamics simulations of heterogeneous hydrogen bond environment in hydrophobic deep eutectic solvents

Usman L. Abbas, Qi Qiao, Manh Tien Nguyen, Jian Shi, Qing Shao

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

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. Understanding this heterogeneous hydrogen bond environment can help 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 to 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.

Original languageEnglish
Article numbere17382
JournalAICHE Journal
Volume68
Issue number1
DOIs
StatePublished - Jan 2022

Bibliographical note

Funding Information:
Usman L. Abbas, Manh Tien Nguyen, Qi Qiao, and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854. We would like to thank the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for their support and use of the Lipscomb Compute Cluster and associated research computing resources.

Funding Information:
Usman L. Abbas, Manh Tien Nguyen, Qi Qiao, and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854. We would like to thank the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for their support and use of the Lipscomb Compute Cluster and associated research computing resources.

Publisher Copyright:
© 2021 American Institute of Chemical Engineers.

Keywords

  • heterogeneity
  • hydrogen bonding
  • hydrophobic deep eutectic solvents
  • molecular dynamics simulation

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering (all)

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