Molecular Arrangements in Polymer-Nanofiller Systems
Polymers containing randomly distributed spherical filler particles have been simulated by Monte Carlo methods for various particle sizes (4 to 28 times the transverse diameter of the polymer chains) and partial volumes of filler (10% to 50%). The polymer/filler interface consists of densely packed and partly ordered shells of polymer units of thickness nearly twice the diameter of the units. A number of parameters characterizing the molecular arrangements in these systems have been analyzed, leading to a general picture in which the chains are considered to be sequences of interface, bridge and loop segments. The results can be approximately predicted on a quantitative level using a few simple rules. It is also shown that phantom chains can be utilized in the simulations, provided that the interaction energy between chains and filler is modified in order to counterbalance the intrinsic tendency of the chain segments to avoid the filler surfaces. This makes possible to study systems that cannot be simulated at full density (i.e. systems with long chains, and/or with large particles and small filling density).
KeywordsFiller Particle Chain Segment Mutual Arrangement Terminal Segment Dense System
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