2026-04-27T15:00:48Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/93202024-07-02T00:05:25Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Gutiérrez Vega, Alberto 271 600 0000-0003-2000-7413 Rozas Azcona, Sara 779 600 0000-0003-2571-2971 Zamora Pastor, Lorena fe215501-374a-451d-ae3b-f9d83795f15e 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 2024-07-01T06:54:21Z 2024-07-01T06:54:21Z 2023-11-15 0888-5885 http://hdl.handle.net/10259/9320 10.1021/acs.iecr.3c02102 1520-5045 A deep eutectic solvent was formed by considering the mixtures of tetrabutylammonium chloride and levulinic acid, and it is studied via a combined theoretical and experimental approach. Physicochemical properties were measured as a function of temperature, providing a macroscopic characterization of the fluid. Quantum chemistry and classical molecular dynamics simulations were carried out for the nanoscopic characterization, providing attention to the nature, extension, and dynamics of the hydrogen bonding network, which is at the root of the properties of the fluid. The reported study allows multiscale characterization of this fluid as an archetypical example of a natural, low-cost, and sustainable fluid. This work was funded by Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00), and European Union NextGenerationEU/PRTR funds. The authors also 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 ACS Publications Industrial & Engineering Chemistry Research. 2023, V. 62, n. 47, p. 20412-20426 https://doi.org/10.1021/acs.iecr.3c02102 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Química física Chemistry, Physical and theoretical Nature of a Tetrabutylammonium Chloride–Levulinic Acid Deep Eutectic Solvent info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Industrial & Engineering Chemistry Research 62 47 20412 20426 THUMBNAIL Gutierrez-iecr_2023.pdf.jpg Gutierrez-iecr_2023.pdf.jpg IM Thumbnail image/jpeg 5409 https://riubu.ubu.es/bitstream/10259/9320/4/Gutierrez-iecr_2023.pdf.jpg 71e4069f99472e28a32641b44a5eec21 MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/9320/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/9320/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Gutierrez-iecr_2023.pdf Gutierrez-iecr_2023.pdf application/pdf 3867284 https://riubu.ubu.es/bitstream/10259/9320/1/Gutierrez-iecr_2023.pdf 1a6a3e87d67b602a5f8e7403e35a1d71 MD5 1 10259/9320 oai:riubu.ubu.es:10259/9320 2024-07-02 02:05:25.916 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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