RT info:eu-repo/semantics/article
T1 Insights on novel type V deep eutectic solvents based on levulinic acid
A1 Gutiérrez Vega, Alberto
A1 Zamora Pastor, Lorena
A1 Benito, Cristina
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Química física
K1 Chemistry, Physical and theoretical
AB Type V natural deep eutectic solvents considering menthol, thymol, and levulinic acids are studied considering a combined experimental and theoretical approach to develop a multiscale characterization of these fluids with particular attention to intermolecular forces (hydrogen bonding) and their relationships with macroscopic behavior. Density, viscosity, refraction index, and thermal conductivity were measured as a function of temperature, providing a thermophysical characterization of the fluids. Quantum chemistry was applied to characterize hydrogen bonding in minimal molecular clusters, allowing us to quantify interaction strength, topology (according to atoms in a molecule theory), and electronic properties. Classical molecular dynamics simulations were also performed, allowing us to characterize bulk liquid phases at the nanoscopic level, analyzing the fluid’s structuring, void distribution, and dynamics. The reported results allowed us to infer nano–macro relationships, which are required for the proper design of these green solvents and their application for different technologies.
PB AIP Publishing
SN 0021-9606
YR 2022
FD 2022-03-07
LK http://hdl.handle.net/10259/9498
UL http://hdl.handle.net/10259/9498
LA eng
NO This work was funded by the Ministerio de Ciencia, Innovación y Universidades (Spain, Project No. RTI2018-101987-B-I00), and Western Michigan University Faculty Research and Creative Activities Award (No. FRACAA-23-0039670).
DS Repositorio Institucional de la Universidad de Burgos
RD 23-nov-2024