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

研究成果: Article査読

12 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1817-1841
ページ数25
ジャーナルEuropean Physical Journal: Special Topics
225
8-9
DOI
出版ステータスPublished - 2016 10 1

ASJC Scopus subject areas

  • 材料科学(全般)
  • 物理学および天文学(全般)
  • 物理化学および理論化学

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