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Updated: Dec 12, 2025

Preparation of Binary and Ternary Deep Eutectic Systems
Published on: October 31, 2019
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline
Vahideh Alizadeh1, Friedrich Malberg1, Agílio A H Pádua2
1Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstraße 4+6, D-53115 Bonn, Germany.
Abstract:
Ab initio molecular dynamics simulations at elevated temperature are carried out to investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed of 1:1 and 1:2 choline chloride:ethylene glycol ([Ch]Cl:EG) and 1:2:1 choline chloride:ethylene glycol:water ([Ch]Cl:EG:water). In the present study, we aim to understand the composition effect on the choline chloride:ethylene glycol deep eutectic solvent and whether there is a specific composition in these solvents with marked special behavior at the microscopic level. The role of hydrogen bonds between all components was investigated through distribution functions. The structures are governed by the balance of hydrogen bond networks and the different populations of the EG molecule conformations. In the water-containing system, water competes for association with the anion. Also, the charge distribution analysis, which is consistent with structural analysis, indicates that the results are not impacted by changing composition. In addition, the charge transfer observed between ions, EG, and water molecules appears to be significant.
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