2026-10-31T19:38:28Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/114592026-03-03T01:05:36Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477
Repositorio Institucional de la Universidad de Burgos
author
Trenzado, José Luis
author
Benito, Cristina
author
Escobedo Monge, María Antonieta
author
Atilhan, Mert
author
Aparicio Martínez, Santiago
2026-03-02T09:12:55Z
2026-03-02T09:12:55Z
2023-06
0167-7322
https://hdl.handle.net/10259/11459
10.1016/j.molliq.2023.122036
The hydrophobic deep eutectic solvent formed by the equimolar combination of natural compounds cineole and decanoic acid is studied as an archetypical compound for aromatics (toluene) solubilization/extraction purposes. The physicochemical properties of toluene solutions in the solvents are studied as a function of composition and temperature. The nature of intermolecular forces between toluene and solvent molecules is analyzed using a minimal clusters approach through quantum chemistry methods. Classical molecular dynamics simulation on toluene solution allowed us to infer nanoscopic behavior and structuring of the toluene mixtures using static and dynamic approaches. Likewise, the possible biological effects of the considered solvent are studied considering its effect on lipid bilayers as a model of plasma membranes using coarse-grained molecular dynamics methods. The reported results provide a multiscale combined experimental and computational characterization of hydrophobic Deep Eutectics as suitable solvents for aromatic hydrocarbons.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Hydrophobic deep eutectic solvents
Aromatics recovery
Molecular modeling
Lipid bilayers
Cineole – Decanoic acid hydrophobic natural Deep eutectic solvent for toluene absorption
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/11459/1/Trenzado-joml_2023.pdf
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Trenzado-joml_2023.pdf