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    Physicochemical Characterization and Simulation of the Solid-Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems

    Year: 2021

    Journal: Molecules, Volume 26, MAR

    Authors: Abdallah, Maha M.; Mueller, Simon; de Castilla, Andres Gonzalez; Gurikov, Pavel; Matias, Ana A.; Bronze, Maria do Rosario; Fernandez, Naiara

    Organizations: European Union's H2020-MSCA program, IT-DED3 project [765608]; transnational cooperation FCT-DAAD project [57453205]; FundacAo para a Ciencia e Tecnologia/Ministerio da Ciencia, Tecnologia e Ensino Superior [iNOVA4Health-UIDB/04462/2020, UIDP/04462/2020]; INTERFACE Program, through the Innovation, Technology and Circular Economy Fund (FITEC); FCT

    Keywords: deep eutectic solvents; terpenes; physical characterization; simulation; equilibrium phase diagram; chemical interactions

    The characterization of terpene-based eutectic solvent systems is performed to describe their solid-liquid phase transitions. Physical properties are measured experimentally and compared to computed correlations for deep eutectic solvents (DES) and the percentage relative error e(r) for the density, surface tension, and refractive index is obtained. The thermodynamic parameters, including the degradation, glass transition and crystallization temperatures, are measured using DSC and TGA. Based on these data, the solid-liquid equilibrium phase diagrams are calculated for the ideal case and predictions are made using the semi-predictive UNIFAC and the predictive COSMO RS models, the latter with two different parametrization levels. For each system, the ideal, experimental, and predicted eutectic points are obtained. The deviation from ideality is observed experimentally and using the thermodynamic models for Thymol:Borneol and Thymol:Camphor. In contrast, a negative deviation is observed only experimentally for Menthol:Borneol and Menthol:Camphor. Moreover, the chemical interactions are analyzed using FTIR and H-1-NMR to study the intermolecular hydrogen bonding in the systems.
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