Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 4 December 2021 / Approved: 6 December 2021 / Online: 6 December 2021 (16:16:32 CET)

A peer-reviewed article of this Preprint also exists.

Tolmachev, D.; Lukasheva, N.; Ramazanov, R.; Nazarychev, V.; Borzdun, N.; Volgin, I.; Andreeva, M.; Glova, A.; Melnikova, S.; Dobrovskiy, A.; Silber, S.A.; Larin, S.; de Souza, R.M.; Ribeiro, M.C.C.; Lyulin, S.; Karttunen, M. Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives. Int. J. Mol. Sci. 2022, 23, 645. Tolmachev, D.; Lukasheva, N.; Ramazanov, R.; Nazarychev, V.; Borzdun, N.; Volgin, I.; Andreeva, M.; Glova, A.; Melnikova, S.; Dobrovskiy, A.; Silber, S.A.; Larin, S.; de Souza, R.M.; Ribeiro, M.C.C.; Lyulin, S.; Karttunen, M. Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives. Int. J. Mol. Sci. 2022, 23, 645.

Journal reference: Int. J. Mol. Sci. 2022, 23, 645
DOI: 10.3390/ijms23020645

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.

Keywords

deep eutectic solvents; computer simulation; quantum mechanics; molecular dynamics; machine leaning.

Subject

CHEMISTRY, Applied Chemistry

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