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Molecular Arrangements in Polymer‐Based Nanocomposites
Author(s) -
Vacatello Michele
Publication year - 2002
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20020901)11:7<757::aid-mats757>3.0.co;2-i
Subject(s) - polymer , filler (materials) , materials science , nanocomposite , composite material , monte carlo method , polymer nanocomposite , volume (thermodynamics) , polymer chemistry , thermodynamics , mathematics , physics , statistics
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.