A relatively new class of material, Deep Eutectic Solvents (DESs), have found themselves a home in numerous applications including, but not limited to, redox flow batteries, biosynthesis, metals processing, separations, and catalysis. This is due to their extremely useful properties such as low toxicity, low volatility, high solvent strength, and a truly massive design space. Type III DESs are composed of a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA), with little known about how the useful properties of a DES arise from the chosen HBD-HBA pair.  Most applications have chosen DESs in an <i>ad hoc</i> manner. Previous studies on prototypical DESs Reline, Ethaline, and Glyceline have demonstrated the importance of a hydrogen bond network (HBN) and how small changes in HBD structure can lead to drastic influences on bulk liquid properties through modifications of that network. To this end, this study explores 3:1 molar mixtures of phenol and <i>ortho-</i>phenolic derivative HBDs with choline chloride, a common HBA, using the central benzene ring as a scaffold to make targeted and restricted changes in HBD structure. Initial validation of the computational model was performed with high-accuracy experimental density, viscosity, and diffusivity measurements. Analysis of a suite of structural and dynamical features revealed a high degree of local and long-range heterogeneity in the structure and dynamics of these systems. Further, it was found that these DESs have unique dynamic and structural behavior compared to previous studies of Ethaline and Glyceline, namely the lack of any cohesive HBN. These unique, phenolic-derivative-DESs were found to have much more complex responses to HBD structural changes than conventional DESs, expanding even further on the already large design space available for DES materials.

Systematic study of deep eutectic solvents composed of choline chloride and ortho-phenol derivatives: A combined study of experimental and molecular dynamics simulation methods

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.