Study of structure of liquid water on TiO2(110) using molecular dynamic simulation

The study of water on titanium dioxide substrate is one the vastly studied systems concerning water-metallic oxide interface. Many quantum and molecular dynamics simulations have been performed to improve the scientific knowledge regarding the interactions between water/titanium dioxide. On this premise, we performed molecular dynamics simulations to study the structure of liquid water on the nanocrystalline titanium dioxide surface. In the current work, we analyzed formation and distribution of water molecules in the first and second layers from a molecular dynamics perspective. For this system, the results are extracted from density profiles and mean squared displacement and are in line with the reported quantum calculations and experimental data.

کلیدواژه ها:

Nanocrystalline titanium dioxide ، Water distribution ، Nano droplet ، Molecular dynamics simulation