A comparative study of the wetting behaviors on a rutile TiO₂ having different surface morphologies

Interfacial characteristics and wetting behaviors of titanium dioxide surface along with its various morphologies has recently been studied as an important subject. In this paper the water wetting behaviors and adsorption action of a water droplet on a rutile TiO₂ with various surfaces and morphologies has been investigated through classical molecular dynamics simulation approaches. Also, interface water on a rutile TiO₂ with various surfaces is analyzed based on the distribution and formation of water molecules in the first and second layer. A rutile TiO₂ (011), (101), (110) and (111) has been chosen, which are procured by exerting crystallographic data. The simulation results illustrated that the strong interaction between water molecules and surface depends on the higher density of water molecules in the interface layer due to the van der Waals interaction. Also, molecules of water with their hydrogen atoms pointed towards the oxygen atoms of the titanium dioxide and titanium locations of titanium dioxide where fewer molecules of water could be found. Furthermore, that there is no significant difference on pinning the water droplet on the TiO₂ surface concerning different surfaces. Further investigations revealed that the TiO₂ (110) surface has the lowest value of contact angle and as a result has the highest hydrophilic surface among the investigated structure of TiO₂. Also, the average interaction energy disclosed the difference between the maximum and minimum energy in the TiO₂ (110) surface is very high that resulting to create a large energy barrier, which inhibits the movement of molecules of water at the water/TiO₂ (110) interface. These results are extracted from calculation of the distribution of the electrical charge, center of mass, contact angle, interaction energy, mean squared displacement, density profiles. All results are in line with the reported quantum calculations and experimental data.