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Open AccessArticle

Modeling of Solid–Liquid Equilibria in Deep Eutectic Solvents: A Parameter Study

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TUM School of Life and Food Sciences Weihenstephan, Technical University of Munich, Biothermodynamics, Maximus-von-Imhof-Forum 2, 85354 Freising, Germany
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Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Separation Science & Technology, Egerlandstr. 3, 91058 Erlangen, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Mert Atilhan and John M. Herbert
Molecules 2019, 24(12), 2334; https://doi.org/10.3390/molecules24122334
Received: 5 April 2019 / Revised: 14 June 2019 / Accepted: 24 June 2019 / Published: 25 June 2019
(This article belongs to the Special Issue Deep Eutectic Solvents)
Deep eutectic solvents (DESs) are potential alternatives to many conventional solvents in process applications. Knowledge and understanding of solid–liquid equilibria (SLE) are essential to characterize, design, and select a DES for a specific application. The present study highlights the main aspects that should be taken into account to yield better modeling, prediction, and understanding of SLE in DESs. The work is a comprehensive study of the parameters required for thermodynamic modeling of SLE—i.e., the melting properties of pure DES constituents and their activity coefficients in the liquid phase. The study is carried out for a hypothetical binary mixture as well as for selected real DESs. It was found that the deepest eutectic temperature is possible for components with low melting enthalpies and strong negative deviations from ideality in the liquid phase. In fact, changing the melting enthalpy value of a component means a change in the difference between solid and liquid reference state chemical potentials which results in different values of activity coefficients, leading to different interpretations and even misinterpretations of interactions in the liquid phase. Therefore, along with reliable modeling of liquid phase non-ideality in DESs, accurate estimation of the melting properties of their pure constituents is of clear significance in understanding their SLE behavior and for designing new DES systems. View Full-Text
Keywords: deep eutectic solvents; solid–liquid equilibria; modeling phase equilibria; melting properties; activity coefficient models deep eutectic solvents; solid–liquid equilibria; modeling phase equilibria; melting properties; activity coefficient models
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MDPI and ACS Style

Alhadid, A.; Mokrushina, L.; Minceva, M. Modeling of Solid–Liquid Equilibria in Deep Eutectic Solvents: A Parameter Study. Molecules 2019, 24, 2334.

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