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Issue 14, 2011
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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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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.

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

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Article information


Submitted
09 Mar 2011
Accepted
21 Apr 2011
First published
08 Jun 2011

Soft Matter, 2011,7, 6457-6466
Article type
Paper

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

K. Johnston, R. M. Nieminen and K. Kremer, Soft Matter, 2011, 7, 6457
DOI: 10.1039/C1SM05410D

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