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

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