Deep Eutectic Solvent Interaction with Graphene Oxide: A Combined Experimental and Molecular Dynamics...

Area of Science:

• Materials Science
• Physical Chemistry
• Nanotechnology

Background:

• Graphene oxide (GO) and deep eutectic solvents (DESs) are crucial components in advanced functional materials.
• Understanding the molecular interactions between GO and DESs is essential for material design.
• Ethaline and reline serve as model DESs for investigating GO-liquid interactions.

Purpose of the Study:

• To elucidate the structural and molecular organization of graphene oxide-deep eutectic solvent systems.
• To investigate the influence of DESs on GO's properties and vice versa.
• To establish a validated computational protocol for studying GO-DES hybrid systems.

Main Methods:

• Synthesis and characterization of graphene oxide (GO) using X-ray photoelectron spectroscopy (XPS).
• Spectroscopic analysis (Infrared and Raman) to study GO-DES interactions.
• Thermal analysis using differential scanning calorimetry (DSC).
• Atomistic simulations using classical molecular dynamics (MD).

Main Results:

• XPS provided precise data on GO's oxygen-containing functional groups.
• Spectroscopic and thermal analyses revealed significant changes upon GO-DES interaction.
• MD simulations confirmed the formation of hydrogen-bond networks between DES components and GO functionalities.
• A reciprocal structural influence between GO and DES at the molecular level was observed.

Conclusions:

• The study established a realistic molecular model of GO for reliable simulations.
• Validated computational protocols for GO-DES systems were developed.
• The findings advance the understanding of GO-DES interactions for functional material design.