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