Interface structure in polymer nanocomposites containing surface-modified nanoparticles: Atomistic simulation

The structural properties of an organic-inorganic nanocomposite composed of polyimide and surface-modified silicon oxide nanoparticles were studied by atomistic molecular dynamics. Alkylsilanyl molecules were used as a surface modifier. For the sake of simplicity, the model of the material was built as a layer of a polymer matrix inserted between two solid surfaces. The surface density and chain length of modifier molecules were the main computation parameters. The results of computations show that the properties of the interface between a matrix and inorganic filler can be changed by varying the molecular weight and the surface density of the modifier.