Computational Chemistry Studies Of Hydrophobic Modification On Nano-Meter Sized Silica Particles

Computational chemistry is playing an increasingly important role in chemical, materials, and other related industries. Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry. For nanometer sized silica, there are a large number of experimental studies, but no systematic theoretical research for it. In this paper, a theoretical calculation about the adsorption property which include physical and chemical grafted adsorption several normal alcohols to amorphous silica is administrated using the density functional theory (DFT). And we also conduct an analysis related to the interaction between silica surface and the water used the Monte Carlo and molecular dynamics simulation before and after the hydroxylated silica surface is hydrophobic modified.The surface geometries of nanometer sized silica and its physical adsorption properties for ethanol had been studied by density functional theory using the small cluster model as well as the periodic model. It was...