Hierarchical simulations of hybrid polymer-solid materials

Karen Johnston, Vagelis Harmandaris

Research output: Contribution to journalLiterature review

36 Citations (Scopus)

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.

LanguageEnglish
Pages6696-6710
Number of pages15
JournalSoft Matter
Volume9
Issue number29
Early online date20 May 2013
DOIs
Publication statusPublished - 2013

Fingerprint

Polymers
polymers
simulation
methodology

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

Cite this

Johnston, Karen ; Harmandaris, Vagelis. / Hierarchical simulations of hybrid polymer-solid materials. In: Soft Matter. 2013 ; Vol. 9, No. 29. pp. 6696-6710.
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Hierarchical simulations of hybrid polymer-solid materials. / Johnston, Karen; Harmandaris, Vagelis.

In: Soft Matter, Vol. 9, No. 29, 2013, p. 6696-6710.

Research output: Contribution to journalLiterature review

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AU - Harmandaris, Vagelis

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KW - density-functional theory

KW - thin-films

KW - force-field

KW - monte-carlo-simulation

KW - molecular-dynamics simulations

KW - integrating chain molecules

KW - self-consistent-field

KW - glass-transition

KW - coarse-grained models

KW - bond-order potentials

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DO - 10.1039/c3sm50330e

M3 - Literature review

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