Hierarchical simulations of hybrid polymer-solid materials

Karen Johnston, Vagelis Harmandaris

Research output: Contribution to journalLiterature review

42 Citations (Scopus)
83 Downloads (Pure)

Abstract

Complex polymer-solid materials have gained a lot of attention during the last 2-3 decades due to the fundamental physical problems and the broad spectrum of technological applications in which they are involved. Therefore, significant progress concerning the simulations of such hybrid soft-hard nanostructured systems has been made in the last few years. Simulation techniques vary from quantum to microscopic (atomistic) up to mesoscopic (coarse-grained) level. Here we give a short overview of simulation approaches on model polymer-solid interfacial systems for all different levels of description. In addition, we also present a brief outlook concerning the open questions in this field, from the point of view of both physical problems and computational methodologies.

Original languageEnglish
Pages (from-to)6696-6710
Number of pages15
JournalSoft Matter
Volume9
Issue number29
Early online date20 May 2013
DOIs
Publication statusPublished - 2013

Keywords

  • density-functional theory
  • thin-films
  • force-field
  • monte-carlo-simulation
  • molecular-dynamics simulations
  • integrating chain molecules
  • self-consistent-field
  • glass-transition
  • coarse-grained models
  • bond-order potentials

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  • Activities

    • 1 Invited talk

    Workshop on "Mathematical and Computational Methods for Molecular Systems"

    Karen Johnston (Invited speaker)

    17 Sep 2015

    Activity: Talk or presentation typesInvited talk

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