Molecular modeling and simulation of polymer nanocomposites at multiple length scales

I.G. Mathioudakis, G.G. Vogiatzis, Chr. Tzoumanekas, D.N. Theodorou

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13 Citations (Scopus)
3 Downloads (Pure)


The complexity of intermolecular interactions and confinement in polymer - nanoparticle systems leads to spatial variations in structure and dynamics at both the meso and nanoscale. Molecular simulation holds great promise as a means of predicting these effects and understanding their microscopic origin. In order to shed some light onto local structure and segmental dynamics of atactic polystyrene/silica (PS/SiO2) and atactic polystyrene/fullerene (PS/C60) melt systems, molecular simulations have been conducted using two interconnected levels of representation: 1) A coarse-grained representation. Equilibration of coarse-grained polymer-nanoparticle systems at all length scales is achieved via connectivity-altering Monte Carlo simulations. 2) An atomistic representation. Initial configurations for atomistic molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. The local structure around a silica nanoparticle immersed in the PS matrix, PS segmental, and local dynamics in both composites and mechanical properties and entanglements in PS/SiO2 are studied.

Original languageEnglish
Pages (from-to)416-422
Number of pages7
JournalIEEE Transactions on Nanotechnology
Issue number3
Publication statusPublished - 1 May 2016
Externally publishedYes


  • Fullerene
  • modeling
  • Monte Carlo methods
  • nanoparticle
  • polymer nanocomposite
  • polystyrene
  • silica
  • simulation


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