Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.3412
Publisher DOI: 10.3390/molecules26061801
Title: Physicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systems
Language: English
Authors: Abdallah, Maha M. 
Müller, Simon  
González de Castilla, Andrés  
Gurikov, Pavel 
Matias, Ana A. 
Rosário Bronze, Maria do 
Fernández, Naiara 
Keywords: deep eutectic solvents;terpenes;physical characterization;simulation;equilibrium phase diagram;chemical interactions
Issue Date: 23-Mar-2021
Publisher: Multidisciplinary Digital Publishing Institute
Source: Molecules 26 (6): 1801 (2021)
Journal or Series Name: Molecules 
Abstract (english): 
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.
URI: http://hdl.handle.net/11420/9199
DOI: 10.15480/882.3412
ISSN: 1420-3049
Other Identifiers: doi: 10.3390/molecules26061801
Institute: Thermische Verfahrenstechnik V-8 
Entwicklung und Modellierung neuartiger nanoporöser Materialien V-EXK2 
Document Type: Article
Funded by: Fundação para a Ciência e Tecnologia/Ministério da Ciência, Tecnologia e Ensino Superior
More Funding information: 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.
Project: FCT-DAAD project 57453205 
NOVA4Health-UIDB/04462/2020 
UIDP/04462/2020 
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
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