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The behavior of reline (choline chloride mixed with urea at a 1-to-2 mole ratio) deep eutectic solvent at the interfaces of 2D nanomaterials was studied by using molecular simulation methods. Graphene, boron nitride, silicene, germanene, and molybdenum disulfide were studied for considering the most relevant features of available 2D nanomaterials. The reline–nanomaterial interactions were analyzed, and the mechanism of reline adsorption with the properties at the interfaces was studied. Likewise, the behavior of the deep eutectic solvent upon confinement between parallel nanosheets was considered as a model of properties when placed in slit nanopores. The results provide a nanoscopic vision of the adsorption and confinement of reline regarding 2D nanomaterials, thus advancing the development of new materials based on deep eutectics.

The properties of carbon, boron nitride, silicon, germanium, and molybdenum disulfide nanotubes in reline (cholinium chloride + urea) deep eutectic solvents were studied by using classical molecular dynamics simulations. These nanotubes + reline nanofluids provide a suitable platform for the development of sustainable thermal engineering applications. The reported results lead to the characterization of nanotube solvation and reline layering around the nanotube surfaces as well as the behavior of reline upon confinement inside the considered nanotube cavities. Changes in reline hydrogen bonding in the presence of the nanotubes are also analyzed and related with the development of stable nanotube dispersions, thus showing reline as a suitable vehicle for nanotubes.

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