Molecular Arrangements in Polymer-Based Nanocomposites

Monte Carlo computer simulations have been performed for model polymers containing randomly distributed spherical filler particles of diameter 8 times the transverse diameter of the polymer chains. The partial volume of the filler has been varied from 10% to 50%. The polymer/filler interface is characterized by densely packed and ordered shells of polymer units of thickness nearly twice the diameter of the units. The chain dimensions in filled systems are always found to be slightly smaller than in the unfilled melt. The behavior of various parameters chosen such to characterize the molecular arrangements in polymer-based nanocomposites is analyzed, leading to a general picture in which the chains are considered to be sequences of interface, bridge and loop segments. The relative abundance of segments of each type, their average length and the way they are allocated in sequence change with changing the partial volume of filler.