2026-04-28T08:14:39Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/92562024-06-14T00:05:19Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Trenzado, José Luis a166b4b5-ac85-42a7-b12b-668e3124c476 600 Benito, Cristina 5f52c122-b716-4e06-b02a-d3c0de9623b3 600 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 2024-06-13T08:02:20Z 2024-06-13T08:02:20Z 2023-05-01 0167-7322 http://hdl.handle.net/10259/9256 10.1016/j.molliq.2023.121322 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. We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. application/pdf eng Elsevier Journal of Molecular Liquids. 2023, V. 377, 121322 https://doi.org/10.1016/j.molliq.2023.121322 Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Deep eutectic solvents Hydrophobic Natural Thermophysics COSMO Molecular dynamics Química física Chemistry, Physical and theoretical Hydrophobic Deep eutectic Solvents based on cineole and organic acids info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Journal of Molecular Liquids 377 THUMBNAIL Trenzado-jml_2023.pdf.jpg Trenzado-jml_2023.pdf.jpg IM Thumbnail image/jpeg 5049 https://riubu.ubu.es/bitstream/10259/9256/4/Trenzado-jml_2023.pdf.jpg 4827644ccc7f362d037febcdc25ece92 MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/9256/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 805 https://riubu.ubu.es/bitstream/10259/9256/2/license_rdf 4460e5956bc1d1639be9ae6146a50347 MD5 2 ORIGINAL Trenzado-jml_2023.pdf Trenzado-jml_2023.pdf application/pdf 3935041 https://riubu.ubu.es/bitstream/10259/9256/1/Trenzado-jml_2023.pdf a7971a82dd45ed9b5bef8eb88681bb2b MD5 1 10259/9256 oai:riubu.ubu.es:10259/9256 2024-06-14 02:05:19.181 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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