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

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

doi:10.1021/acs.jpcb.4c06787

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

Journal Article · 14 January 2025 · Journal of Physical Chemistry. B

DOI: https://doi.org/10.1021/acs.jpcb.4c06787 · OSTI ID:2553991

^[1];

^[2]; Wang, Xiaoyu ^[1];

^[3]; Dean, William ^[3]; Hansen, Benworth B. ^[4];

^[5]; Fraenza, Carla ^[6];

^[3];

^[4]; Tuckerman, Mark ^[7];

^[8];

^[1]

University of Notre Dame, IN (United States)
University of Notre Dame, IN (United States); University of Aveiro (Portugal)
Case Western Reserve University, Cleveland, OH (United States)
The Ohio State University, Columbus, OH (United States)
New York University, NY (United States)
Hunter College, New York, NY (United States); National University of Cordoba (Argentina)
New York University, NY (United States); NYU-ECNU Center for Computational Chemistry at NYU Shanghai (China); Simons Center for Computational Physical Chemistry at NYU, NY (United States)
Hunter College, New York, NY (United States)

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. Furthermore, 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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Research Organization:: Case Western Reserve University, Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: SC0019409

OSTI ID:: 2553991

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 4 Vol. 129; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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