Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface

Abstract

Monte Carlo simulations have been carried out for an off-lattice model of an amphiphilic polymer at a hydrophobic/hydrophilic interface. The model system consists of a polynorbornene backbone with poly(ethylene oxide) (PEO) grafts modelled atomistically at an idealized interface between hydrophobic and hydrophilic regions, which are represented by external potentials. Results are presented for the distribution of PEO chain ends, and the density of PEO segments perpendicular to the surface. The latter is used to provide predictions for neutron reflectivity profiles normal to the surface as a function of the lateral confinement of the PEO grafts. At low surface coverage the simulation results are found to be in good agreement with experimental neutron scattering results from similar polymers studied at the water/air interface.