Hierarchical multiscale modeling of polymer-solid interfaces: atomistic to coarse-grained description, and structural and conformational properties of polystyrene-gold systems

Karen Johnston, Vagelis Harmandaris

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

A hierarchical simulation approach was developed in order to study polystyrene films sandwiched between two parallel Au(111) surfaces. The coarse-grained potentials describing the interaction of polystyrene with the gold surface were developed systematically using constrained all-atom molecular simulations of a styrene trimer on the Au(111) surface. The model was validated by studying a 5 nm film of short (10-mer) atactic polystyrene chains using all-atom and coarse-grained molecular dynamics simulations. The density, structure, and conformational properties of coarse-grained films were found to be in excellent agreement with all-atom ones. The coarse-grained model was then used to study the structural and conformational properties of roughly 10 and 20 nm thick films with 10-, 50-, 100-, and 200-mer chains. The width of the interphase region of the polymer films is property specific. The density profiles reached the bulk value around 1.5 nm from the interface, for all chain lengths. An estimate of the width of the interphase region based on the conformation tensor profile indicates that the interphase width is around 2–3 times the radius of gyration, which is proportional to the square root of the chain length (number of monomers), and for 200-mer chains is approximately 6–10 nm.
Original languageEnglish
Pages (from-to)5741-5750
Number of pages10
JournalMacromolecules
Volume46
Issue number14
DOIs
Publication statusPublished - 2 Jul 2013

Keywords

  • hierarchical
  • multiscale modeling
  • polymer-solid interfaces
  • atomistic
  • coarse-grained description
  • structural
  • conformational properties
  • polystyrene-gold systems

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  • Activities

    • 4 Invited talk
    • 1 Participation in conference
    • 1 Key-note speaker and plenary lectures at conferences

    ScotCHEM Polymer and Soft Materials Conference

    Karen Johnston (Speaker)
    1 Jul 2020

    Activity: Talk or presentation typesInvited talk

    Multiscale modelling of surfaces and interfaces

    Karen Johnston (Invited speaker)
    14 May 2018

    Activity: Talk or presentation typesInvited talk

    Multiscale modelling of surfaces and interfaces

    Karen Johnston (Invited speaker)
    21 Mar 2018

    Activity: Talk or presentation typesInvited talk

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