RT info:eu-repo/semantics/article
T1 Nature of a Tetrabutylammonium Chloride–Levulinic Acid Deep Eutectic Solvent
A1 Gutiérrez Vega, Alberto
A1 Rozas Azcona, Sara
A1 Zamora Pastor, Lorena
A1 Benito, Cristina
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB ACS Publications
SN 0888-5885
YR 2023
FD 2023-11-15
LK http://hdl.handle.net/10259/9320
UL http://hdl.handle.net/10259/9320
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 15-ene-2025