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Molecular Dynamics Simulation of the Fracture in Polymer‐Exfoliated Layered Silicate Nanocomposites
Author(s) -
Song Mo,
Chen Lei
Publication year - 2006
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/mats.200500041
Subject(s) - polymer , materials science , composite material , nanocomposite , polystyrene , polymer nanocomposite , relaxation (psychology) , silicate , fracture (geology) , chemical engineering , psychology , social psychology , engineering
Summary: The MD technique was used to investigate the fracture behavior in fully exfoliated layered silicate (nanoplatelet)‐polymer nanocomposites. MD results reveal that the addition of the nanoplatelets can improve the fracture strength of polymers. The interactions between the surface of the nanoplatelets and the segments of the polymer, and the relaxation time of polymer chains have significant influences on the fracture strength of the polymer. For polymers with T g below room temperature, such as polyurethane, or close to room temperature, such as nylon, the nanoplatelets are always working for the enhancement of the mechanical properties. However, for polymers with T g above room temperature, such as epoxy and polystyrene, the addition of the nanoplatelets is not working well for toughening these polymers. If the nanoplatelets are to enhance the mechanical properties of these polymers, it is necessary to build up a stress relaxation interface between the polymer and the nanoplatelet in order to reduce the effect of the difference between the relaxation time of nanofillers and that of polymers.Force per area versus distance curves as a function of the difference of the relaxation times of the nanoplatelets and polymer chains.