RT info:eu-repo/semantics/article
T1 Cineole – Decanoic acid hydrophobic natural Deep eutectic solvent for toluene absorption
A1 Trenzado, José Luis
A1 Benito, Cristina
A1 Escobedo Monge, María Antonieta
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Hydrophobic deep eutectic solvents
K1 Aromatics recovery
K1 Molecular modeling
K1 Lipid bilayers
K1 Química física
K1 Chemistry, Physical and theoretical
K1 Disolventes
K1 Solvents
AB 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.
PB Elsevier
SN 0167-7322
YR 2023
FD 2023-06
LK https://hdl.handle.net/10259/11459
UL https://hdl.handle.net/10259/11459
LA eng
DS Repositorio Institucional de la Universidad de Burgos
RD 12-may-2026