Computer simulations of surface deposition of amphiphilic diblock copolymers driven by solvent evaporation

Abstract

Large-scale molecular dynamics simulations are used to study thin films of diblock-copolymer solutions drying on a flat, smooth surface. The solution is represented by coarse-grained models of the polymers dissolved in an explicit ‘atomic’ solvent. The adsorption of polymers on to a flat surface is examined as the solvent slowly evaporates from the thin film. The polymer structures during and after the evaporation are compared with experimental data from atomic force microscopy measurements [E. Glynos, et al., Macromolecules, 2008, 41, 4313–4320]. Because such processes are ‘slow’, we have used a bespoke molecular dynamics code utilising GPU acceleration in order to simulate large system sizes over long timescales. The simulations show excellent qualitative agreement with experiments, and yield significant microscopic insights on the coupling between drying and adsorption.