Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Deep eutectic solvents (DESs) offer tunable properties for various chemical applications.
• Understanding surfactant micelle behavior in DESs is crucial for optimizing their use.
• Surfactant-solvent interactions influence system structure, dynamics, and function.

Purpose of the Study:

• To investigate the structural and transport properties of SDS, CTAB, and SB3-12 micelles in Ethaline, Glyceline, and Reline DESs.
• To elucidate the impact of DES composition on micelle morphology, interactions, and dynamics.
• To correlate micelle behavior with potential applications in electrodeposition, nanomaterial templating, and drug delivery.

Main Methods:

• Utilized molecular dynamics (MD) simulations to model micelle systems.
• Performed structural analyses including eccentricity and radius of gyration.
• Analyzed radial distribution functions and hydrogen bonding to assess interactions.
• Investigated transport properties, focusing on diffusion coefficients.

Main Results:

• Micelle shape and compactness varied significantly across different DESs (Ethaline, Glyceline, Reline).
• SDS micelles showed strong interactions with hydrogen bond donor components, while SB3-12 micelles exhibited self-interaction.
• Micelles minimally disrupted the DES hydrogen bond network, with SB3-12 forming the most hydrogen bonds.
• Larger micelles decreased diffusion coefficients, whereas smaller micelles enhanced DES component mobility.

Conclusions:

• The study provides fundamental insights into micelle formation and behavior within diverse DES environments.
• Findings highlight the tunability of DES-surfactant systems for targeted applications.
• Results pave the way for optimizing DES-surfactant systems in areas like electrodeposition and drug delivery.