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.
Highlights
Over the past two decades, deep eutectic solvents (DESs) have become increasingly sought after for a wide range of applications [1,2]
The second available polarizable force fields (FFs) for DESs is the model from Jeong et al [141], which we will refer to as symmetry-adapted perturbation theory [144] (SAPT)-FF since it is completely obtained from scratch based on a SAPT protocol [148]
The results showed that there is no oneto-one correspondence between the order of DES melting points and the strength of the H-bonds between urea and anion; a complex network of interactions is formed in which the anions try to maximize their H-bond interactions with the other components of the system
Summary
Over the past two decades, deep eutectic solvents (DESs) have become increasingly sought after for a wide range of applications [1,2]. The extensive growth in DES development has led to the appearance of new types of DESs. in 2018 Verma et al [19] discovered a deep depression in the melting temperature of the mixture of non-ionic compounds (menthol and organic acids). Abranches et al [20] discovered this effect in a mixture of thymol and menthol and suggested classifying it as a new type of DES-non-ionic DES This discovery expands the properties and possible applications of DESs and has instilled a lot of interest from both experimental and computational researchers. It gives a unique opportunity to screen large amounts of DES compounds for developing DESs with desired properties This technique can be used for validations of MD simulations [48]. It has been shown that the interactions between urea and chloride do not necessarily lead to a decrease in the melting point [54,55]
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