Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example

Antonio De Nicola, Toshihiro Kawakatsu, Florian Müller-Plathe, Giuseppe Milano

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Polymer composites attract large attention for their industrial use because of their unique features. The preparation of equilibrated melts of long entangled chains in the presence of a solid nanoparticle in molecular dynamics simulations is a very difficult task due to the slow relaxation time. We present a coarse-grained (CG) model suitable for polymer nanocomposites which combines Iterative-Boltzmann-Inversion derived polymer models, the hybrid particle-field representation of non-bonded interactions, and a convenient description of a solid nanoparticle suitable for hybrid particle-field models. The proposed approach is applied to test simulations of well characterized polystyrene-silica nanocomposites models. Finally, procedures for an efficient relaxation of pure polymer melts and interphase structures of large molecular weight nanocomposites are proposed.

Original languageEnglish
Pages (from-to)1817-1841
Number of pages25
JournalEuropean Physical Journal: Special Topics
Volume225
Issue number8-9
DOIs
Publication statusPublished - 2016 Oct 1

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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