Molecular dynamic study of alcohol-based deep eutectic solvents

The applicability of deep eutectic solvents is determined by their physicochemical properties. In turn, the properties of eutectic mixtures are the result of the components’ molar ratio and chemical composition. Owing to the relatively low viscosities displayed by alcohol-based deep eutectic solvent...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2021-08, Vol.155 (6), p.064506-064506
Main Authors: Ferreira, Elisabete S. C., Voroshylova, Iuliia V., Figueiredo, Nádia M., Cordeiro, M. Natália D. S.
Format: Article
Language:English
Subjects:
Chemical composition
Choline
Coordination numbers
Distribution functions
Eutectics
Hydrogen bonding
Hydrogen bonds
Industrial applications
Molecular dynamics
Simulation
Solvents
Spatial distribution
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The applicability of deep eutectic solvents is determined by their physicochemical properties. In turn, the properties of eutectic mixtures are the result of the components’ molar ratio and chemical composition. Owing to the relatively low viscosities displayed by alcohol-based deep eutectic solvents (DESs), their application in industry is more appealing. Modeling the composition–property relationships established in polyalcohol-based mixtures is crucial for both understanding and predicting their behavior. In this work, a physicochemical property–structure comparison study is made between four choline chloride polyalcohol-based DESs, namely, ethaline, propeline, propaneline, and glyceline. Physicochemical properties obtained from molecular dynamic simulations are compared to experimental data, whenever possible. The simulations cover the temperature range from 298.15 to 348.15 K. The simulated and literature experimental data are generally in good agreement for all the studied DESs. Structural properties, such as radial and spatial distribution functions, coordination numbers, hydrogen bond donor (HBD)–HBD aggregate formation, and hydrogen bonding are analyzed in detail. The higher prevalence of HBD:HBD and HBD:anion hydrogen bonds is likely to be the major reason for the relatively high density and viscosity of glyceline as well as for lower DES self-diffusions.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0058561