Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Abstract

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Current understanding and insights towards protein stabilization and activation in deep eutectic solvents as sustainable solvent media

“…There are some reviews that focus on simulations of DESs as a central topic. [166][167][168] Most of the applications are related to the interactions of DESs with different compounds and media. However, in some research fields, such as solubility studies with biomolecules and molecular mechanisms of the interactions between DESs and nanoparticles, there are currently very limited investigations.…”

The Impact of Water on Choline‐2‐Octenoic Ionic Liquid‐Facilitated Transdermal Transport

“…[1,2] The primary difference between ILs and DES is the mode of interaction: ILs are governed by electrostatic interactions, [9] while DES are a result of the formation of networks of directed dipole-dipole interactions (hydrogen bonding). [10] Note that choline carboxylic acid-based ILs contain both electrostatic and directed dipole-dipole interactions but are formed through an irreversible chemical reaction and are thus referred to henceforth as ILs. [11] ILs have been shown to transport proteins across the epithelia to allow for efficacious delivery buccally, [12] orally, [13] and transdermally.…”

Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study

“…Choline Chloride (ChCl) is reported to be a safe, non‐toxic, and biodegradable molecule that could be used as a potential component of deep eutectic solvents (DESs) [29–35] . In their recent publication, Chakrabarti and coworkers observed that choline molecule is responsible for the loss in tetrahedrality of water molecules in a water‐choline chloride mixture [11] .…”