Molecular dynamic study of alcohol-based deep eutectic solvents

• Type: Article in International Scientific Journal
• Date: 2021

Authors

Ferreira, ESC (Author) Other; Voroshylova, IV (Author) FCUP; Figueiredo, NM (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Chemical Physics

Vol. 155

Final page: 1ENG

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 11 Citations

Scopus - 21 Citations

Other information

Authenticus ID: P-00V-9KS

DOI: 10.1063/5.0058561

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 18