The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents

Pandian, Rathiesh; Kim, Daniel; Zhang, Yong; Wang, Sunjuezhe; de Araujo Lima e Souza, Giselle; Greenbaum, Steven; Maginn, Edward; Burda, Clemens

doi:10.1016/j.molliq.2026.129291

The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents

Journal Article · Mon Jan 19 00:00:00 EST 2026 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2026.129291· OSTI ID:3028368

Pandian, Rathiesh ^[1]; Kim, Daniel ^[2]; Zhang, Yong ^[2]; Wang, Sunjuezhe ^[1]; de Araujo Lima e Souza, Giselle ^[3]; Greenbaum, Steven ^[3]; Maginn, Edward ^[2]; Burda, Clemens ^[1]

Case Western Reserve University, Cleveland, OH (United States)
University of Notre Dame, IN (United States)
Hunter College of the City University of New York, NY (United States)

Deep eutectic solvents (DESs) are a class of liquids that offer great potential in alleviating some of the challenges present in today's long-term energy storage methods because they have physical properties that are favorable for storable electrolyte solutions. In this work, a series of glycols (ethylene glycol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol) were studied as potential hydrogen bond donors (HBD) with a common choline chloride (ChCl) as the hydrogen bond acceptor (HBA). The solvation dynamics of the prepared systems were studied by measuring the solvent reorganization response using femtosecond transient absorption spectroscopy (fs-TA). Conductivity, viscosity, density, ET(30) polarity, and dynamics of the prepared DESs were analyzed, with a particular interest in determining the effect of HBD chain length on these parameters. Here, classical molecular dynamics simulations were employed to investigate how the local liquid structure, solvent dynamics, and bulk solvent properties vary with changes in glycol chain length.

View Accepted Manuscript (DOE)

Research Organization:: Case Western Reserve University, Cleveland, OH (United States); Hunter College of the City University of New York, NY (United States); University of Notre Dame, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019409

OSTI ID:: 3028368

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 446; ISSN 0167-7322

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents

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