Elucidating the Properties of Graphene-Deep Eutectic Solvents Interface.

Area of Science:

• Materials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Deep eutectic solvents (DES) are gaining attention as sustainable alternatives to traditional solvents.
• Graphene's unique properties make it an interesting substrate for studying interfacial phenomena.
• Understanding DES behavior at interfaces is crucial for applications in coatings, lubrication, and energy storage.

Purpose of the Study:

• To theoretically investigate the interfacial properties of five DES based on choline chloride.
• To analyze the influence of different hydrogen bond donors on DES structure, dynamics, and wetting on graphene.
• To explore the effect of an external electric field on DES nanodroplets on graphene.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Classical Molecular Dynamics (MD) simulations.
• Analysis of molecular structuring, angular orientation, densification, and dynamic properties at graphene interfaces.

Main Results:

• DES exhibit distinct molecular structuring and orientation at graphene interfaces.
• The choice of hydrogen bond donor significantly impacts DES properties and their interaction with graphene.
• Simulations predicted contact angles and nanowetting behavior of DES nanodroplets on graphene.
• An external electric field was shown to influence DES nanodroplet properties.

Conclusions:

• The study provides fundamental insights into the interfacial behavior of DES on graphene.
• Results highlight the tunability of DES properties by selecting appropriate hydrogen bond donors.
• This work contributes to the rational design of DES for graphene-based applications.