2026-04-27T20:51:59Zhttps://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 Rozas Azcona, Sara Zamora Pastor, Lorena Benito, Cristina Atilhan, Mert Aparicio Martínez, Santiago 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