Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field

Simulations of TiO2 (both rutile and anatase) nanoparticles with water, methanol, and formic acid were conducted using a ReaxFF reactive force field to investigate the characteristic behavior of reactivity to these organic solvents. The force field was validated by comparing water dissociative adsorption percentage and bond length between Na and O with density functional theory (DFT) and experimental results. In the simulations, 1-nm rutile and anatase nanoparticles with water, methanol, and formic acid were used, respectively. The numbers of attached hydroxyl with time and nanoparticles distortion levels are presented. We found that the rutile nanoparticle is more reactive than the anatase nanoparticle and that formic acid distorts nanoparticles more than water and methanol.