2026-09-08T07:21:34Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/94982024-07-27T00:05:32Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
Gutiérrez Vega, Alberto
author
Zamora Pastor, Lorena
author
Benito, Cristina
author
Atilhan, Mert
author
Aparicio Martínez, Santiago
2024-07-26T10:35:14Z
2024-07-26T10:35:14Z
2022-03-07
0021-9606
http://hdl.handle.net/10259/9498
10.1063/5.0080470
1089-7690
Type V natural deep eutectic solvents considering menthol, thymol, and levulinic acids are studied considering a combined experimental and theoretical approach to develop a multiscale characterization of these fluids with particular attention to intermolecular forces (hydrogen bonding) and their relationships with macroscopic behavior. Density, viscosity, refraction index, and thermal conductivity were measured as a function of temperature, providing a thermophysical characterization of the fluids. Quantum chemistry was applied to characterize hydrogen bonding in minimal molecular clusters, allowing us to quantify interaction strength, topology (according to atoms in a molecule theory), and electronic properties. Classical molecular dynamics simulations were also performed, allowing us to characterize bulk liquid phases at the nanoscopic level, analyzing the fluid’s structuring, void distribution, and dynamics. The reported results allowed us to infer nano–macro relationships, which are required for the proper design of these green solvents and their application for different technologies.
eng
Insights on novel type V deep eutectic solvents based on levulinic acid
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/9498/1/Gutierrez-jcp_2022.pdf
File
MD5
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application/pdf
Gutierrez-jcp_2022.pdf