Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective-A Tutorial Review.

Area of Science:

• Chemistry
• Materials Science
• Computational Science

Background:

• Deep eutectic solvents (DESs) offer tunable properties for green chemistry, pharmaceuticals, and energy storage.
• Mixing DESs with cosolvents like ethanol or acetonitrile modifies their characteristics.
• Water is the most studied cosolvent, but non-aqueous mixtures are crucial for specific applications.

Purpose of the Study:

• To provide a comprehensive overview of molecular modeling studies on DES-cosolvent mixtures (excluding water).
• To highlight the role of computational techniques in understanding DES behavior in non-aqueous mixtures.
• To discuss recent advancements, challenges, and future directions in this emerging field.

Main Methods:

• Quantum mechanical calculations
• Molecular dynamics simulations
• Analysis of structural organization, transport, phase, and thermodynamic properties

Main Results:

• Molecular modeling elucidates the complex behavior of DESs in various cosolvent mixtures.
• Studies reveal insights into structural organization, transport phenomena, and phase equilibria.
• Computational approaches enable the prediction of thermodynamic properties for tailored solvent design.

Conclusions:

• Modern molecular modeling is essential for understanding DES-cosolvent systems at a molecular level.
• This understanding facilitates the design of novel solvent mixtures with specific properties.
• Further research in computational modeling will drive innovation in DES applications.