Cineole – Decanoic acid hydrophobic natural Deep eutectic solvent for toluene absorption
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...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Universidad de Burgos (UBU) |
| Repositorio: | Repositorio Institucional de la Universidad de Burgos (RIUBU) |
| OAI Identifier: | oai:riubu.ubu.es:10259/11459 |
| Acceso en línea: | https://hdl.handle.net/10259/11459 |
| Access Level: | acceso abierto |
| Palabra clave: | Hydrophobic deep eutectic solvents Aromatics recovery Molecular modeling Lipid bilayers Química física Disolventes Chemistry, Physical and theoretical Solvents |
| Sumario: | 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. |
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