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Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent.

Alessandro Triolo1, Maria Enrica Di Pietro2, Andrea Mele2

  • 1Laboratorio Liquidi Ionici, Istituto Struttura della Materia, Consiglio Nazionale delle Ricerche (ISM-CNR), Rome, Italy.

The Journal of Chemical Physics
|July 9, 2021
PubMed
Summary
This summary is machine-generated.

This study investigates choline acetate:urea deep eutectic solvent, revealing strong hydrogen bonding between acetate and urea. This network influences the solvent's unique liquid and dynamic properties.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Supramolecular Chemistry

Background:

  • Deep eutectic solvents (DESs) are emerging as tunable alternatives to conventional solvents.
  • Understanding the structure-property relationships in DESs is crucial for their application.
  • Choline acetate and urea form a DES with potential for unique thermophysical behavior.

Purpose of the Study:

  • To characterize the thermodynamic, structural, and dynamic properties of the choline acetate:urea (1:2) deep eutectic solvent.
  • To elucidate the role of hydrogen bonding in the solvent's behavior.
  • To provide atomistic insights into the liquid structure and dynamics.

Main Methods:

  • Synchrotron high-energy X-ray scattering experiments.
  • Reverse Monte Carlo (RMC) analysis for atomistic structural modeling.
  • 1H nuclear magnetic resonance (NMR) spectroscopy for dynamic property analysis.

Main Results:

  • Choline acetate:urea (ChAc:U) exhibits a melting point of 36-38 °C and can be supercooled to a liquid state with a glass transition at -50 °C.
  • Atomistic structural analysis reveals significant hydrogen bonding interactions, particularly between acetate and urea.
  • Urea and acetate species show higher translational activation energy than choline, indicating stronger involvement in the hydrogen bond network.

Conclusions:

  • Hydrogen bonding is the dominant force governing interspecies correlations in ChAc:U.
  • The distinct interactions of choline versus acetate and urea lead to unique structural and dynamic properties.
  • ChAc:U demonstrates potential as a functional material due to its tunable hydrogen bonding network and accessible liquid range.