ArticleThe journal of physical chemistry. B2026
Dissecting Molecular Interactions in Aqueous Deep Eutectic Solvents: A Multi-Scale Study of Choline- and Acetylcholine-Based Propylene Glycol Isomers.
Article in The journal of physical chemistry. B, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Hydration Effects in a Guanidine Hydrochloride-Pyruvic Acid Low-Transition-Temperature Mixture: Physicochemical Insights.ACS physical chemistry Au · 2026Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Deep eutectic solvents (DESs) based on choline or acetylcholine chlorides with 1,2- or 1,3-propanediol represent promising green alternatives to conventional solvents, yet their thermodynamic behavior is governed by a complex interplay of intermolecular forces. To clarify how water modulates their molecular organization and thermodynamic behavior, this study combines experimental, theoretical, and computational approaches. High-precision density and sound velocity are presented for four DESs─composed of choline chloride (ChCl) or acetylcholine chloride (AChCl) with 1,2-propanediol (1,2-PG) or 1,3-propanediol (1,3-PG)─mixed with water across the entire composition range from 293.15 to 313.15 K. From these data, excess molar volumes and excess isentropic compressibilities were obtained and correlated using Redlich-Kister equations. In addition, Prigogine-Flory-Patterson (PFP) analysis revealed that negative excess functions originate predominantly from strong hydrogen-bond interactions, whose magnitude follows the order AChCl:1,2-PG < ChCl:1,2-PG < AChCl:1,3-PG < ChCl:1,3-PG. Consequently, the interactional contribution, rather than free volume effects, dominates excess molar volume. At the molecular level, a COSMO-RS-based speciation model was developed, quantifying the shifting equilibrium of homo- and heteromolecular pairs and directly linking the stronger self-association of 1,3-PG and AChCl to their attenuated volumetric contraction upon mixing with water. Furthermore, a robust linear regression model was constructed using COSMO-RS molecular descriptors, enabling the accurate prediction of aqueous DES density and revealing the dominant role of glycol self-association and hydration energetics. Together, these results provide a consistent multiscale picture from macroscopic properties to molecular distributions, offering a predictive pathway for the rational design of aqueous DES systems.
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Registered trials
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