Molecular-dynamics simulations of oxidation effects on properties of polystyrene surfaces

摘要

We study the effect of oxidation on the properties of atactic polystyrene surfaces by molecular dynamics simulations using GROMACS software package. The chemical modification of the polymeric surface changes its hydrophobic/hydrophilic character. We analyze the change in surface roughness upon oxidation and upon water presence. Additionally, we study the change in water structure near the surface as function of the hydrophilic character of the surface.