New understanding of filler dispersion,polymer-filler interfacial interaction and mechanical reinforcement of polymer nanocomposites:a combined molecular

摘要

@@ The structure and property of polymer nanocomposites (PNCs) are generally pointed to the filler dispersion, interfacial interaction and its mechanical reinforcement. First the filler dispersion mechanism and interfacial interaction at the molecular level are investigated through simulation. The results indicate that by tuning polymer-filler and filler-filler interactions, two dispersion states are found: the direct contact filler aggregation and chain-bridging induced filler aggregation. Remarkably, the intriguing issue is that a good dispersed state can not be observed based on the thermodynamic equilibrium.