Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives

D Poe and DO Abranches and XY Wang and J Klein and W Dean and BB Hansen and B Doherty and C Fraenza and B Gurkan and JR Sangoro and M Tuckerman and SG Greenbaum and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1360-1375 (2025).

DOI: 10.1021/acs.jpcb.4c06787

Structural, thermal, and dynamic properties of four deep eutectic solvents comprising choline chloride paired with ortho-phenolic derivative hydrogen-bond donors were probed using experiments and molecular simulations. The hydrogen-bond donors include phenol, catechol, o-chlorophenol, and o-cresol, in a 3:1 mixture with the hydrogen-bond acceptor choline chloride. Density, viscosity, and pulsed- field gradient NMR diffusivity measurements were conducted over a range of temperatures. Classical and ab initio molecular dynamics simulation results match experimental data reasonably well. The simulation results were then used to perform a more detailed analysis of the local structure and dynamics of these systems.

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