2026-06-03T02:39:09Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/94992024-07-27T00:05:33Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Rozas Azcona, Sara
779
600
0000-0003-2571-2971
Atilhan, Mert
51023856-6e72-4667-b27a-fe52e5115d61
600
Aparicio Martínez, Santiago
30
600
0000-0001-9996-2426
2024-07-26T10:35:28Z
2024-07-26T10:35:28Z
2022-05-27
0021-9606
http://hdl.handle.net/10259/9499
10.1063/5.0091665
1089-7690
The effect of water on the properties of an archetypical type III deep eutectic solvent [choline chloride : ethyleneglycol (1:2)] is analyzed using ab initio molecular dynamics simulations in the 0 to 60 wt. % water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), the energy of interactions, dynamic properties, and domain analysis. The reported results confirm that the change in the properties of the studied deep eutectic solvent is largely dependent on the amount of water. The competing effect of water molecules for the available hydrogen bonding sites determines the evolution of the properties upon water sorption. The main structural features of the considered deep eutectic were maintained even for large water contents; thus, its hydrophilicity could be used for tuning fluid physicochemical properties.
This work was funded by the Ministerio de Ciencia, Innovación y Universidades (Spain, Project No. RTI2018-101987-B-I00).
application/pdf
eng
AIP Publishing
The Journal of Chemical Physics. 2022, V. 156, n. 20
https://doi.org/10.1063/5.0091665
Química física
Chemistry, Physical and theoretical
A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/openAccess
The Journal of Chemical Physics
156
20
THUMBNAIL
Rozas-jcp_2022.pdf.jpg
Rozas-jcp_2022.pdf.jpg
IM Thumbnail
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4912
https://riubu.ubu.es/bitstream/10259/9499/3/Rozas-jcp_2022.pdf.jpg
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MD5
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LICENSE
license.txt
license.txt
text/plain; charset=utf-8
998
https://riubu.ubu.es/bitstream/10259/9499/2/license.txt
aa90105e1c90a1b4fe810649aa967b7d
MD5
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ORIGINAL
Rozas-jcp_2022.pdf
Rozas-jcp_2022.pdf
application/pdf
10038298
https://riubu.ubu.es/bitstream/10259/9499/1/Rozas-jcp_2022.pdf
f293ff072ab3296c3de27b18d3cb00bc
MD5
1
10259/9499
oai:riubu.ubu.es:10259/9499
2024-07-27 02:05:33.633
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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