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

This research describes the first study of adsorption of polycarbonate on silicon. Novel site-dependent surface interactions, based on quantum calculations, were developed for use in classical simulations, thus providing an accurate prediction of the interface properties of the system. It was found that the site-dependence is crucial in obtaining the correct dynamics at the surface. Only the polymer chain ends adsorbed on the surface, giving a brush-like structure, which affects the properties such as diffusion of impurity particles near the surface.

Referee comments (editor softmatter@rsc.org) “The paper discusses a very interesting topic … and the results reported are interesting.”