Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

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

Dmitry Tolmachev
* ORCID logo ,
Natalia Lukasheva
,
Ruslan Ramazanov
,
Victor Nazarychev
ORCID logo ,
Natalia Borzdun
ORCID logo ,
Igor Volgin
ORCID logo ,
Maria Andreeva
,
Artyom Glova
,
Sofia Melnikova
,
Alexey Dobrovskiy
,
Steven A. Silber
,
Sergey Larin
ORCID logo ,
Rafael Maglia de Souza
,
Mauro Carlos Costa Ribeiro
,
Sergey Lyulin
,
Mikko Karttunen
* ORCID logo
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.

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 and Materials Science, Applied Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Download PDF

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0
Metrics 0
Get PDF Cite Share 0
Bookmark BibSonomy Mendeley Reddit Delicious
×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.