Interface Structure in Polymer Nanocomposites Containing Surface-Modified Nanoparticles: Atomistic Simulation

摘要

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 modi-fier 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.