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

Derrick Poe; Dinis O. Abranches; Xiaoyu Wang; Jeffrey Klein; William Dean; Benworth B. Hansen; Brian Doherty; Carla Fraenza; Burcu Gurkan; Joshua R. Sangoro; Mark Tuckerman; Steven G. Greenbaum; Edward J. Maginn

doi:10.1021/acs.jpcb.4c06787

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

Derrick Poe, Dinis O. Abranches, Xiaoyu Wang, Jeffrey Klein, William Dean, Benworth B. Hansen, Brian Doherty, Carla Fraenza, Burcu Gurkan, Joshua R. Sangoro, Mark Tuckerman, Steven G. Greenbaum, Edward J. Maginn

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	1360-1375
Number of pages	16
Journal	Journal of Physical Chemistry B
Volume	129
Issue number	4
DOIs	https://doi.org/10.1021/acs.jpcb.4c06787
State	Published - Jan 30 2025

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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Poe, D., Abranches, D. O., Wang, X., Klein, J., Dean, W., Hansen, B. B., Doherty, B., Fraenza, C., Gurkan, B., Sangoro, J. R., Tuckerman, M., Greenbaum, S. G., & Maginn, E. J. (2025). Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives. Journal of Physical Chemistry B, 129(4), 1360-1375. https://doi.org/10.1021/acs.jpcb.4c06787

Poe, D, Abranches, DO, Wang, X, Klein, J, Dean, W, Hansen, BB, Doherty, B, Fraenza, C, Gurkan, B, Sangoro, JR, Tuckerman, M, Greenbaum, SG & Maginn, EJ 2025, 'Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives', Journal of Physical Chemistry B, vol. 129, no. 4, pp. 1360-1375. https://doi.org/10.1021/acs.jpcb.4c06787

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abstract = "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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AU - Klein, Jeffrey

AU - Dean, William

AU - Hansen, Benworth B.

AU - Doherty, Brian

AU - Fraenza, Carla

AU - Gurkan, Burcu

AU - Sangoro, Joshua R.

AU - Tuckerman, Mark

AU - Greenbaum, Steven G.

AU - Maginn, Edward J.

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

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