Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range

Zhang, Yong; Squire, Henry; Gurkan, Burcu; Maginn, Edward J.

doi:10.1021/acs.jced.1c00841

Title: Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range

Journal Article · 05 January 2022 · Journal of Chemical and Engineering Data

DOI: https://doi.org/10.1021/acs.jced.1c00841 · OSTI ID:1865392

^[1]; Squire, Henry ^[2];

^[2];

^[3]

Univ. of Notre Dame, IN (United States); Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, USA
Case Western Reserve Univ., Cleveland, OH (United States)
Univ. of Notre Dame, IN (United States)

In this work, a classical force field based on the General Amber Force Field (GAFF) was refined for the simulation of choline chloride (ChCl) and ethylene glycol (EG) mixtures over a wide composition range by scaling the partial charges and van der Waals parameters. The scaling factors were derived by fitting the simulation results to only eight experimental density and viscosity data points of pure EG, and ChCl/EG mixtures at 1:2, 1:4, and 1:6 molar ratios. Using the refined force field, properties essential for electrochemical applications such as density, viscosity, self-diffusion coefficient, and ionic conductivity were calculated, and excellent agreement to experimental results was found even for compositions and temperatures not used in the fitting procedure. In addition, new experimental data for density, viscosity, and ionic conductivity are reported as a function of temperature and composition for this mixture. To the best of our knowledge, this is the first classical force field developed for the study of ChCl/EG mixtures over a composition range that includes the eutectic point. Using the new model, the liquid dynamics was studied in terms of ionic conductivity. It was found that the dynamics in ChCl/EG mixtures with ChCl mole fraction higher than 20% is similar to that of ionic liquids, high temperature molten salts, and highly concentrated water-in-salt electrolytes.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States); Energy Frontier Research Centers (EFRC) (United States). Breakthrough Electrolytes for Energy Storage (BEES)

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

Grant/Contract Number:: SC0019409

OSTI ID:: 1865392

Journal Information:: Journal of Chemical and Engineering Data, Journal Name: Journal of Chemical and Engineering Data Journal Issue: 8 Vol. 67; ISSN 0021-9568

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range

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