Polymer brushes in pores by ATRP: Monte Carlo simulations

Abstract Growth and properties of polymer brushes anchored to the surface of cylindrical and spherical pores were studied using Monte Carlo computer simulations. Grafting density of studied dense brushes was higher than the polymer coil overlap density. The properties of brushes were "realistic" i.e. their dispersity depended on synthetic conditions such as the polymerization rate and the pore radius. The effect of surface curvature on properties of the brushes was analyzed. Brush relaxation was studied to determine true equilibrium chain size and polymer concentration profile, especially for the fast polymerization. End-to-end distance of chains of similar lengths increased with increasing pore radius and depended on the polymerization rate and brush average molecular weight. Distribution of free chain ends approximately followed polymer distribution in the brush with a maximum close to the pore surface.