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 predict and 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.

Deep Eutectic Solvent as Green Solvent in Extraction of Biological Macromolecules: A Review

“…For DES, these properties include phase behavior, melting temperature, density, conductivity, surface tension, viscosity, and polarity [ 48 , 57 , 73 , 74 ]. For DES application as a green extraction solvent, viscosity and polarity have been identified as the two DES properties that have large influence on the extraction performance [ 75 , 76 ]. One of the advantages of using DES is that its properties can be easily tailored by changing the type of DES components, the molar ratio between the components, and by water addition.…”

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. 166–168 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.…”

Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent

“…Nonpolarizable force fields were used in almost all MD simulations of the DES . Only recently have efforts been focused on polarizable ones. ,− The CL&Pol has the advantage of being a transferable polarizable model. As a result, the CL&Pol parameters are the obvious choice for parameters.…”

“…However, various spectroscopic evidences and theoretical investigations using quantum chemistry calculations and molecular dynamics (MD) simulations have suggested that there is no single source of melting point drop in a DES. , The analysis of vibrational spectra obtained by infrared (IR), Raman, and inelastic neutron scattering (INS) spectroscopies have been particularly beneficial in revealing the intricate pattern of intermolecular interactions in a DES. − Using as an example choline chloride/urea 1:2, which is the most studied DES, it has been shown in a combined study using IR, Raman, and INS, that, in addition to the HBA–HBD interaction, changes in the local structure and conformational flexibility of the molecules in comparison to the crystal structure and the formation of urea dimers in the liquid phase should all be considered as contributors to the reduction in the melting temperature . Owing to the occurrence of many interactions between the cation, anion, and molecular species, the use of classical or ab initio MD simulations , reveal the complex pattern of interactions and substantially assist the interpretation of vibrational spectra of a DES.…”