Multi-scale studies of aqueous neoteric liquids ─ ionic liquids and deep eutectic solvents

Aqueous ionic liquids (ILs)/deep eutectic solvents (DESs) play an increasingly important role in developing technologies for emerging applications and behavior uniquely compared to mixed solvents and aqueous electrolyte solutions.

The complicated microstructures and interactions manifest unpredictable properties, calling for careful model development to accurately describe the properties all the way from molecular to laboratory and industry scales.

No single modeling method is capable of describing these complex systems.In this project, we combine our two decade’s long experience on both pure ILs and aqueous electrolyte solutions to develop a seamless multi-scale modeling tool for aqueous ILs/DESs.

We uniquely combine “bottom-up” multi-scale methodology with “top-down” fluid theory, in which experiments at corresponding scales will be used to verify and improve the models.

Additionally, hydration equilibria will be coupled into the state-of-the-art theoretical fluid models to reflect the heterogeneous microstructures, making it possible to predict the properties needed for emerging applications.The project will also provide knowledge to understand how the addition of H2O changes the microstructure and then properties, and what are the intrinsic differences of ILs/DESs compared to the ordinary-solvents and electrolytes.

The developed methodology will also be possible to apply on (IL/DES+polar solvent) or (IL/DES+H2O+polar solvent) for different novel applications.