Integral equation theory for atactic polystyrene nanocomposite melts with a multi-site model.

In this work, a multi-site chain model was incorporated into the polymer reference interaction site model to investigate the structure and properties of atactic polystyrene (aPS) melt and the structural correlations of dilute spherical nanoparticles dissolved in aPS melt. The theoretically calculated X-ray scattering intensities, solubility parameters and intermolecular correlation functions of aPS and its nanocomposites are found to be in agreement with the corresponding molecular simulation and experimental data. The theory was further employed to investigate the distribution functions of different size effects of aPS-nanoparticle system with consideration of the potential of mean force and depletion force. The aggregation of large nanoparticles increases with the increase of the nanoparticle-site size ratio in the infinitely dilute limit. The results show that the present theory can be used to investigate the structure of aPS melt and its nanocomposite, and give a further understanding of the filler dispersion and aggregation. All the observations indicate molecular-level details of the underlying mechanisms, providing useful information for the future design control of new aPS-nanocomposite materials with tailored properties.