2026-05-08T22:03:22Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/94982024-07-27T00:05:32Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Gutiérrez Vega, Alberto
271
600
0000-0003-2000-7413
Zamora Pastor, Lorena
fe215501-374a-451d-ae3b-f9d83795f15e
600
Benito, Cristina
5f52c122-b716-4e06-b02a-d3c0de9623b3
600
Atilhan, Mert
51023856-6e72-4667-b27a-fe52e5115d61
600
Aparicio Martínez, Santiago
30
600
0000-0001-9996-2426
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.
This work was funded by the Ministerio de Ciencia, Innovación y Universidades (Spain, Project No. RTI2018-101987-B-I00), and Western Michigan University Faculty Research and Creative Activities Award (No. FRACAA-23-0039670).
application/pdf
eng
AIP Publishing
The Journal of Chemical Physics. 2022, V. 156, n. 9
https://doi.org/10.1063/5.0080470
Química física
Chemistry, Physical and theoretical
Insights on novel type V deep eutectic solvents based on levulinic acid
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/openAccess
The Journal of Chemical Physics
156
9
THUMBNAIL
Gutierrez-jcp_2022.pdf.jpg
Gutierrez-jcp_2022.pdf.jpg
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4796
https://riubu.ubu.es/bitstream/10259/9498/3/Gutierrez-jcp_2022.pdf.jpg
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MD5
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LICENSE
license.txt
license.txt
text/plain; charset=utf-8
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https://riubu.ubu.es/bitstream/10259/9498/2/license.txt
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ORIGINAL
Gutierrez-jcp_2022.pdf
Gutierrez-jcp_2022.pdf
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https://riubu.ubu.es/bitstream/10259/9498/1/Gutierrez-jcp_2022.pdf
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MD5
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10259/9498
oai:riubu.ubu.es:10259/9498
2024-07-27 02:05:32.72
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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