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Published on: September 4, 2015
Physicochemical Characterization and Simulation of the Solid-Liquid Equilibrium Phase Diagram of Terpene-Based
Maha M Abdallah1,2, Simon Müller3, Andrés González de Castilla3
1iBET, Instituto de Biologia Experimental e Tecnológica, Apartado 12, 2781-901 Oeiras, Portugal.
This study characterizes terpene-based eutectic solvent systems, detailing their phase transitions and physical properties. Researchers compared experimental data with models, revealing deviations from ideality and analyzing chemical interactions.
Area of Science:
- Physical Chemistry
- Materials Science
- Supramolecular Chemistry
Background:
- Deep eutectic solvents (DES) offer tunable properties for various applications.
- Understanding the solid-liquid phase behavior of terpene-based DES is crucial for their effective utilization.
- Characterizing these systems aids in predicting and controlling their performance.
Purpose of the Study:
- To characterize terpene-based eutectic solvent systems, focusing on solid-liquid phase transitions.
- To experimentally measure physical properties and thermodynamic parameters.
- To compare experimental data with theoretical models (UNIFAC, COSMO RS) and analyze intermolecular interactions.
Main Methods:
- Experimental measurement of physical properties (density, surface tension, refractive index).
- Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA) for thermodynamic parameters.
- Fourier-Transform Infrared Spectroscopy (FTIR) and 1H-Nuclear Magnetic Resonance (NMR) for chemical interactions.
Main Results:
- Physical properties were measured, and relative errors for density, surface tension, and refractive index were calculated.
- Thermodynamic parameters including degradation, glass transition, and crystallization temperatures were determined.
- Solid-liquid equilibrium phase diagrams were calculated, and deviations from ideality were observed and modeled for specific systems (e.g., Thymol:Borneol, Menthol:Borneol).
Conclusions:
- Experimental and modeling approaches provide insights into the phase behavior of terpene-based eutectic solvents.
- Deviations from ideality were observed, highlighting the importance of experimental validation.
- FTIR and NMR analyses confirmed intermolecular hydrogen bonding, contributing to the understanding of system stability and interactions.
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