A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion

Karen Johnston, Risto M. Nieminen, Kurt Kremer

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Abstract

A previously developed and studied coarse-grained model is used to investigate the properties of bisphenol-A-polycarbonate (BPA-PC) in contact with the Si(001)-(2 x 1) surface. The surface interaction potentials are based on density functional calculations. Both a smooth wall potential and a site-dependent wall potential were used to represent the surface. For both types of surface potential it was found that only the chain ends adsorb and the density profiles and conformations in each case are similar. The site-dependent surface slows the dynamics of the polymer at the interface by an order of magnitude compared to the bulk dynamics for the chain lengths considered. The diffusion of non-adsorbing impurity particles for both surface potentials was investigated and the concentration and dynamics of the impurity particles were analysed.

Original languageEnglish
Pages (from-to)6457-6466
Number of pages10
JournalSoft Matter
Volume7
Issue number14
Early online date8 Jun 2011
DOIs
Publication statusPublished - 2011

Keywords

  • augmented-wave method
  • simulations
  • polymers
  • energy
  • molecular-dynamics
  • nickel

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