Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

Temirlan Zhekenov, Nursultan Toksanbayev, Zhanna Kazakbayeva, Dhawal Shah*, Farouq S. Mjalli

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

175 Citations (SciVal)


Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular level, which in turn would assist in further designing of DESs. We herein performed molecular dynamics simulations on three of the commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol, and glycerol with choline chloride at eutectic composition. Our results explain the role of inter-molecular and intra-molecular hydrogen bonding and energies on formation of these DESs. Furthermore, the ability of these DESs to be altered in a desired way through a simple addition of water makes it versatile solution for several other applications. Hence, simulations are also performed on the aqueous DES solutions, which reveal the effect of water on intermolecular network of interaction existing within these DESs.

Original languageEnglish
Pages (from-to)43-48
Number of pages6
JournalFluid Phase Equilibria
Publication statusPublished - Jun 15 2017
Externally publishedYes


  • Deep Eutectic Solvents
  • Hydrogen bond
  • Ionic liquids
  • Molecular dynamics simulations
  • Molecular interactions

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions'. Together they form a unique fingerprint.

Cite this