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

Karen Johnston; Risto M. Nieminen; Kurt Kremer

doi:10.1039/c1sm05410d

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

Karen Johnston^*, Risto M. Nieminen, Kurt Kremer

^*Corresponding author for this work

Department of Applied Physics

Max Planck Institute for Polymer Research

Research output: Contribution to journal › Article › Scientific › peer-review

11 Citations (Scopus)

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 × 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 language	English
Pages (from-to)	6457-6466
Number of pages	10
Journal	Soft Matter
Volume	7
Issue number	14
DOIs	https://doi.org/10.1039/c1sm05410d
Publication status	Published - 21 Jul 2011
MoE publication type	A1 Journal article-refereed

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AB - 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 × 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.

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

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