Type V Natural Deep Eutectic Solvents considering menthol, thymol and levulinic acid 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 to quantify interactions strength, topology (according to Atoms in a Molecule Theory), and electronic properties. Classical molecular dynamics simulations were also performed, allowing to characterize bulk liquid phases at the nanoscopic level, analyzing the fluid's structuring, voids 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.

Insights on novel type V deep eutectic solvents based on levulinic acid

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