Molecular Arrangements in Polymer-Nanofiller Systems

  • Michele Vacatello
  • Manuela Vacatello
Part of the NATO Science Series II: Mathematics, Physics and Chemistry book series (NAII, volume 177)


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).


Filler Particle Chain Segment Mutual Arrangement Terminal Segment Dense System 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Kluwer Academic Publishers 2005

Authors and Affiliations

  • Michele Vacatello
    • 1
  • Manuela Vacatello
    • 1
  1. 1.Dipartimento di Chimica and INSTM Research UnitUniversità di NapoliNapoliItaly

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