Structure and effective interactions in polymer nanocomposite melts: an integral equation theory study.

The polymer reference interaction site model from integral equation theory is used to investigate the structure and effective interactions in polymer nanocomposite melts where strong nanoparticle-monomer interactions are principally considered in this work. For finite particle volume fraction, the compromise for the interference between polymers and nanoparticles results in an optimum particle volume fraction for nanoparticle dispersion in polymer melts. At constant particle volume fraction, the effects of degree of polymerization become insignificant when it reaches a threshold value, below which quantitative effects on the organization states of polymer nanocomposite melts are found and help nanoparticles to well disperse in polymer. The aggregation of large nanoparticles decreases with the increase of the nanoparticle-monomer attraction strength. These observations may provide useful information for the development of new polymer materials.