Optimization-based design and analysis of tailor-made ionic liquids

TL;DR

This paper discusses the design and analysis of tailor-made ionic liquids using optimization techniques, highlighting their environmental benefits and vast structural diversity for potential solvent applications.

Contribution

It introduces an optimization-based framework for designing ionic liquids with specific properties, advancing the understanding of their environmental impacts and structural customization.

Findings

Ionic liquids have significantly lower vapor pressure than traditional solvents.

Structural variations in ionic liquids can be systematically optimized for desired properties.

Potential for over a trillion unique ionic liquid structures exists.

Abstract

Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban air-quality and human illness. Room temperature ionic liquids (RTIL), on the other hand, have low vapor pressure and are not flammable or explosive, thereby resulting in fewer environmental burdens and health hazards. However, their life cycle environmental impacts as well as freshwater ecotoxicity implications are poorly understood. RTILs are molten salts that exist as liquids at relatively low temperatures and have unique properties. Ionic liquids consist of a large organic cation and charge-delocalized inorganic or organic anion of smaller size and asymmetric shape. The organic cation can undergo unlimited structural variations through modification of the alkyl groups attached to the side chain of the base cation skeleton and most of these structural variations are feasible, from chemical synthesis point of view, due to the easy nature of preparation of their components. Functionally, ionic liquids can be tuned to impart specific desired properties by switching anions/cations or by incorporating functionalities into the cations/anions. It is estimated that theoretically more than a trillion ionic liquid structures can be formed. Due to their tunable nature, these molten salts have the potential to be used as solvents for variety of applications.