TY - JOUR
T1 - Physicochemical characterization and simulation of the solid–liquid equilibrium phase diagram of terpene-based eutectic solvent systems
AU - Abdallah, Maha M.
AU - Müller, Simon
AU - González de Castilla, Andrés
AU - Gurikov, Pavel
AU - Matias, Ana A.
AU - Bronze, Maria Do Rosário
AU - Fernández, Naiara
N1 - Funding Information:
Funding: This research was funded by European Union’s H2020 -MSCA program, IT-DED3 project grant agreement: 765608 and by the transnational cooperation FCT-DAAD project 57453205.
Funding Information:
Acknowledgments: The authors acknowledge financial support received from the European Union’s H2020-MSCA program, IT-DED3 project grant agreement: 765608 and by the transnational cooperation FCT-DAAD project 57453205. iNOVA4Health-UIDB/04462/2020 and UIDP/04462/2020, a program financially supported by Fundação para a Ciência e Tecnologia/Ministério da Ciência, Tecnologia e Ensino Superior, through national funds is acknowledged. Funding from INTERFACE Program, through the Innovation, Technology and Circular Economy Fund (FITEC), is gratefully acknowledged. The authors are appreciative to the technical support received from FCT-UNL and from CERMAX, ITQB-NOVA, Oeiras, Portugal with equipment funded by FCT for acquiring the NMR data.
Funding Information:
This research was funded by European Union?s H2020-MSCA program, IT-DED3 project grant agreement: 765608 and by the transnational cooperation FCT-DAAD project 57453205.
Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021
Y1 - 2021
N2 - 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 er 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 and1H-NMR to study the intermolecular hydrogen bonding in the systems.
AB - 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 er 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 and1H-NMR to study the intermolecular hydrogen bonding in the systems.
KW - Chemical interactions
KW - Deep eutectic solvents
KW - Equilibrium phase diagram
KW - Physical characterization
KW - Simulation
KW - Terpenes
UR - http://www.scopus.com/inward/record.url?scp=85103863107&partnerID=8YFLogxK
U2 - 10.3390/molecules26061801
DO - 10.3390/molecules26061801
M3 - Article
C2 - 33806853
AN - SCOPUS:85103863107
SN - 1420-3049
VL - 26
JO - Molecules
JF - Molecules
IS - 6
M1 - 1801
ER -