RT info:eu-repo/semantics/article
T1 Hydrophobic Deep eutectic Solvents based on cineole and organic acids
A1 Trenzado, José Luis
A1 Benito, Cristina
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Deep eutectic solvents
K1 Hydrophobic
K1 Natural
K1 Thermophysics
K1 COSMO
K1 Molecular dynamics
K1 Química física
K1 Chemistry, Physical and theoretical
AB The hydrophobic Natural Deep Eutectic Solvent formed by the combination of cineole and decanoic acid (capric acid) was studied using a combined experimental and computational approach. Experimental study was carried considering relevant physicochemical properties as density, viscosity, refraction index and thermal conductivity as a function of temperature, as well as Raman spectra for 785 nm excitation wavelength. Thermophysical properties measured showed a low -viscous low-dense fluid, which is of great relevance for its technological application, as well as the Raman spectra confirmed the formation of hydrogen bonding. The analysis of nanoscopic properties and structuring was carried out using theoretical method as the Density Functional Theory (BP86/def2-TZVP plus Grimme’s D3 theoretical level) and classical Molecular Dynamics simulation (using AMOEBA polarizable force field). Molecular modelling studies using quantum chemistry and classical molecular dynamics methods allowed a nanoscopic characterization of the fluid as well as of its intermolecular forces (hydrogen bonding). Phase equilibria were predicted using COSMO method considered solid–liquid (melting behavior) and vapor – liquid (evaporation), as well as excess properties. The COSMO results showed a low volatile, wide liquid range fluid, characterized by non-ideality because of the formation of hydrogen bonding. Likewise, the interaction of the considered material with POPC lipid was studied using COSMOperm method to analyze its behavior at lipid bilayers as models of cell membranes for the consideration of its possible toxicological effects, showing how the considered molecules are able to penetrate and disrupt the model membranes because of the lipophilic nature of the considered molecules.
PB Elsevier
SN 0167-7322
YR 2023
FD 2023-05-01
LK http://hdl.handle.net/10259/9256
UL http://hdl.handle.net/10259/9256
LA eng
NO We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.
DS Repositorio Institucional de la Universidad de Burgos
RD 29-jun-2024