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Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Deep eutectic solvents (DES) like reline (choline chloride:urea) are promising electrolytes.
  • Understanding DES behavior at electrode interfaces is crucial for electrochemical applications.
  • Graphene electrodes offer unique surface properties for studying interfacial phenomena.

Purpose of the Study:

  • To elucidate the bulk and interfacial structure of reline near graphene electrodes using molecular dynamics.
  • To investigate the influence of electrode charge density on reline's interfacial organization.
  • To analyze the role of hydrogen bonding and correlations in reline's structure.

Main Methods:

  • All-atom molecular dynamics (MD) simulations.
  • Analysis of radial distribution functions, scattering functions, and partial components for bulk structure.
  • Examination of number density profiles, orientational order parameters, and electrostatic potentials for interfacial structure.

Main Results:

  • Reline exhibits significant structural layering of choline ions, urea, and chloride ions near graphene electrodes.
  • Choline ions and urea molecules show distinct orientations dependent on electrode charge density.
  • Multilayer structures extend up to 1.2 nm from the electrodes.
  • Non-electrostatic attraction exists between choline cations and graphene.
  • Differential capacitance shows asymmetric behavior with electrode potential.

Conclusions:

  • Hydrogen bonding and long-range correlations are key to reline's bulk structure.
  • Profound interfacial layering and orientation changes occur near graphene electrodes.
  • Reline's interfacial behavior is complex and charge-dependent, impacting its electrochemical performance.