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

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Tutkijat

Organisaatiot

  • Max Planck Institute for Polymer Research

Kuvaus

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.

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut6457-6466
Sivumäärä10
JulkaisuSoft Matter
Vuosikerta7
Numero14
TilaJulkaistu - 21 heinäkuuta 2011
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

ID: 17995209