A good correlation was obtained between the electronic properties of Cu-doped anatase TiO₂ by virtue of both physical chemistry characterization and theoretical calculations. Pure and Cu-doped TiO₂ were synthesized. The composition, structural and electronic properties, and the band gap energy were obtained using several techniques. The method of synthesis used produces Cu-doped anatase TiO₂, and XRD, XPS and Raman spectroscopy indicate that Cu atoms are incorporated in the structure by substitution of Ti atoms, generating a distortion of the structure and oxygen vacancies. In turn, the band gap energy of the synthesized samples decrease drastically with the Cu doping. Moreover, periodic density functional theory (DFT-periodic) calculations were carried out both to model the experimentally observed doped structures and to understand theoretically the experimental structures obtained, the formation of oxygen vacancies and the values of the band gap energy. From the analysis of density of states (DOS), projected density of states (PDOS) and the electron localization function (ELF) a decrease in the band gap is predicted upon increasing the Cu doping. Thus, the inclusion of Cu in the anatase structure implies a covalent character in the Cu–O interaction, which involves the appearance of new states in the valence band maximum with a narrowing in the band gap.

Aiming for the introduction of stability requirements in nanofluids processing, an interface-based three-step method is proposed in this work. It is theory-based design framework for nanofluids that aims for a minimum tension at the solid-liquid interface by adjusting the polar and dispersive components of the base fluid to meet those of disperse nanomaterial. The method was successfully tested in the preparation of aqueous nanofluids containing single-walled carbon nanotubes that resulted to be stable and to provide good thermal properties, i.e. thermal conductivity increases by 79.5% and isobaric specific heat by 8.6% for a 0.087 vol.% load of nanotubes at 70 °C. Besides, a system for these nanofluids was modelled. It was found to be thermodynamically consistent and computationally efficient, providing consistent response to changes in the state variable temperature in a classical Molecular Dynamics environment. From an analysis of the spatial components of the heat flux autocorrelation function, using the equilibrium approach, it was possible to elucidate that heat conduction through the host fluid is enhanced by phonon propagation along nanotubes longitudinal axes. From an analysis of the structural features described by radial distribution functions, it was concluded that additional heat storage arises from the hydrophobic effect.