Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/123615
Title: Cineole – Decanoic acid hydrophobic natural Deep eutectic solvent for toluene absorption
Authors: Trenzado Diepa, José Luis 
Benito, Cristina
Escobedo-Monge, Maria A.
Atilhan, Mert
Aparicio, Santiago
UNESCO Clasification: 2391 Química ambiental
230690 Química de productos naturales orgánicos
Keywords: Aromatics Recovery
Hydrophobic Deep Eutectic Solvents
Lipid Bilayers
Molecular Modeling
Issue Date: 2023
Journal: Journal of Molecular Liquids 
Abstract: 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.
URI: http://hdl.handle.net/10553/123615
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2023.122036
Source: Journal of Molecular Liquids [ISSN 0167-7322], v. 384, (Agosto 2023)
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