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ZENODO
Article . 2022
License: CC BY
Data sources: ZENODO
The Journal of Chemical Physics
Article . 2022 . Peer-reviewed
Data sources: Crossref
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A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent

Authors: Rozas Azcona, Sara; Atilhan, Mert; Aparicio, Santiago;

A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent

Abstract

The effect of water on the properties of an archetypical type III deep eutectic solvent [choline chloride : ethyleneglycol (1:2)] is analyzed using ab initio molecular dynamics simulations in the 0 to 60 wt. % water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), the energy of interactions, dynamic properties, and domain analysis. The reported results confirm that the change in the properties of the studied deep eutectic solvent is largely dependent on the amount of water. The competing effect of water molecules for the available hydrogen bonding sites determines the evolution of the properties upon water sorption. The main structural features of the considered deep eutectic were maintained even for large water contents; thus, its hydrophilicity could be used for tuning fluid physicochemical properties.

Country
Spain
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Keywords

Chemistry, Química física, Physical and theoretical, Chemistry, Physical and theoretical

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
14
Top 10%
Average
Top 10%
Green
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