title: Entanglements in polymer nanocomposites containing spherical nanoparticles.
abstract: We investigate the polymer packing around nanoparticles and polymer/nanoparticle topological constraints (entanglements) in nanocomposites containing spherical nanoparticles in comparison to pure polymer melts using molecular dynamics (MD) simulations. The polymer-nanoparticle attraction leads to good dispersion of nanoparticles. We observe an increase in the number of topological constraints (decrease of total entanglement length Ne with nanoparticle loading in the polymer matrix) in nanocomposites due to nanoparticles, as evidenced by larger contour lengths of the primitive paths. An increase of the nanoparticle radius reduces the polymer-particle entanglements. These studies demonstrate that the interaction between polymers and nanoparticles does not affect the total entanglement length because in nanocomposites with small nanoparticles, the polymer-nanoparticles topological constraints dominate.
authors: Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK. argyrioskaratrantos@gmail.com n.clarke@sheffield.ac.uk.
authors: Argyrios
authors: A
authors: Karatrantos
authors: Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK. argyrioskaratrantos@gmail.com n.clarke@sheffield.ac.uk.
authors: Nigel
authors: N
authors: Clarke
authors: Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
authors: Russell J
authors: RJ
authors: Composto
authors: Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
authors: Karen I
authors: KI
authors: Winey