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DOE OSTI · 2540555

Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations

Correa, Gabriela B.·Abranches, Dinis O.·Marin-Rimoldi, Eliseo·Zhang, Yong·Maginn, Edward J.·Tavares, Frederico W.
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Abstract

Choline chloride (ChCl) is used extensively as a hydrogen bond donor in deep eutectic solvents (DESs). However, determining its melting properties experimentally is challenging due to decomposition upon melting, leading to widely varying literature values. Accurate melting properties are crucial for understanding the solid–liquid phase behavior of ChCl-containing DESs. Here, we employ molecular dynamics simulations to compute the phase transitions of ChCl, testing a variety of atomistic force fields. We find that the results are sensitive to the choice of force field, but a melting temperature of 627 K and a melting enthalpy of 7.8 kJ/mol seem most reasonable, in good agreement with some literature values. Furthermore, we suggest these as the likely melting properties of ChCl, though the results are tentative due to limited experimental data for the liquid ChCl phase.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYAnionsEnthalpyLatticesMeltingMolecular mechanics

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Correa, Gabriela B., Abranches, Dinis O., Marin-Rimoldi, Eliseo, Zhang, Yong, Maginn, Edward J., Tavares, Frederico W.. 2024-11-18. Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations. https://doi.org/10.1021/acs.jpclett.4c03051

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