A theoretical study using Density Functional Theory and classical Molecular Dynamics simulations for the
study of carbon nanomaterials in archetypical Menthol + Thymol Type V Natural Deep Eutectic Solvent is
reported. The nanoscopic structure of the representative nanofluid is analyzed considering confinement,
adsorption and solvation effects, as well as consequences on diffusion properties through nano pores.
Different types of nanomaterials were considered such as fullerenes, nanotubes, graphene and nanopores.
The study of nanoscopic properties allowed to analyze the response of the solvent to the presence of the
nanomaterials, taking into account solvent rearrangement and confinement in nanocavities and surfaces.
This response shows liquid structure and mobility consequences, with a sort of nano-Venturi effect
among them. The reported results provide for the first time a characterization of this type of natural solvents as a sustainable platform for the development of carbon – nanomaterials-based technologies.
