ArticleACS sustainable chemistry & engineering2022
Structure and Dynamic Properties of a Glycerol-Betaine Deep Eutectic Solvent: When Does a DES Become an Aqueous Solution?
Article in ACS sustainable chemistry & engineering, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 45 citations in OpenAlex.
- Beyond Composition: Structure-Activity Relationships in Bioactive Deep Eutectic Systems.Pharmaceutics · 2026Review
- Sugar based natural deep eutectic solvent liquid liquid microextraction for the determination of nickel and copper in food and water samples.Scientific reports · 2026Article
- Molecular Insight into the Structural Properties of Deep Eutectic Solvents Based on Alkanolamines-A Theoretical and Experimental Study.Molecules (Basel, Switzerland) · 2026Article
- Thermodynamic Study of Amine-Based Deep Eutectic Solvents with HJournal of chemical and engineering data · 2026Article
- Enzyme-Assisted Extraction of Bioactive Compounds fromPlants (Basel, Switzerland) · 2026Article
- Current Status and Future Perspectives of Betaine and Betaine-Based Natural Deep Eutectic Solvents: A Review.Foods (Basel, Switzerland) · 2025Review
- Data-Driven Classification of Solubility Space in Deep Eutectic Solvents: Deciphering Driving Forces Using PCA and K-Means Clustering.Molecules (Basel, Switzerland) · 2025Article
- Choline Chloride/Urea - Promoted Iodocyclization of 3-Alkynylthiophene-2-carboxamides: A Green Synthesis of 4-Iodo-7H-thieno[2,3-c]pyran-7-imines and Their Coupling Reactions in Deep Eutectic Solvents.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Influence of deep eutectic solvents on redox biocatalysis involving alcohol dehydrogenases.Heliyon · 2024Review
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
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Abstract
Deep eutectic solvents (DESs) are an emerging class of green solvents with a wide spectrum of potential applications whose properties may be further tailored through the addition of water. Here, we study, through molecular dynamics, the influence of water on the properties of a betaine-glycerol-water (B:G:W) DES (1:2:ζ; ζ = 0 to 100), aiming at getting insight into the structural and dynamic crossover between a DES and an aqueous solution. The density, shear viscosity, and diffusion coefficients are found to exhibit a non-linear dependence of ζ, similar to that observed for the solvation layers' composition. Each Gly and Bet are replaced, respectively, by ∼3 and ∼5 water molecules, with the highest rates of depletion being found for Gly around Bet and Gly around Gly. Above ζ = 7 (70 mol %; 29.5 wt %), a major structural transformation occurs, with the complete disruption of the second Bet-Gly solvation layer and the formation of a new second layer at a shorter distance, accompanied by a sudden change in the rate of increase of the components' diffusion. Nonetheless, opposite to other DES, our results indicate a smooth crossover between a DES and an aqueous solution.
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