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Preparation of Binary and Ternary Deep Eutectic Systems
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How Hydration Affects the Microscopic Structural Morphology in a Deep Eutectic Solvent.

Supreet Kaur1, Aditya Gupta1, Hemant K Kashyap1

  • 1Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.

The Journal of Physical Chemistry. B
|February 28, 2020
PubMed
Summary
This summary is machine-generated.

Hydration significantly alters the nanostructure of choline chloride (ChCl) based deep eutectic solvents (DESs). Water disrupts DES interactions, leading to potential segregation of ethylene glycol at high hydration levels.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Supramolecular Chemistry

Background:

  • Choline chloride ([Ch][Cl]) based deep eutectic solvents (DESs) exhibit nanostructures.
  • Chloride ions are crucial in forming the hydrogen bond network in DESs.

Purpose of the Study:

  • Investigate the effect of hydration on the nanostructure of ethaline, a [Ch][Cl] based DES.
  • Understand the role of water in altering the structural morphology and intermolecular interactions of ethaline.

Main Methods:

  • Molecular dynamics simulations were employed.
  • Gradual addition of water to the DES was simulated.

Main Results:

  • A nonlinear change in ethaline's structural morphology was observed with increasing water content.
  • Disruption of the DES native structure initiated around 40 mol % water.
  • At high hydration, chloride ions preferentially hydrogen bond with water, weakening DES interactions.
  • Ethylene glycol-ethylene glycol hydrogen bonding strengthened with increasing hydration.

Conclusions:

  • Water incorporation significantly impacts the nanostructure and interactions within ethaline.
  • Chloride ion's role as a hydrogen bond bridge diminishes at high hydration levels.
  • Ethylene glycol segregation is predicted in highly aqueous [Ch][Cl] mixtures.