Partition by molecular weight of polymer brushes: A combined reactive grand canonical Monte Carlo and self-consistent field investigation of grafting to processes

An approach that couples reactive Grand Canonical Monte Carlo (rGCMC) and Scheutjens-Fleer Self-Consistent Field (SF-SCF) techniques has been used to draw topological maps of the grafted interface layer between a solid substrate and the melt phase in contact with it. Hybrid rGCMC/SF-SCF has been used to predict morphological features in terms of grafting density, brush thickness and surface roughness of binary blends of random copolymers. Modelling outcomes have been validated on experimental data of binary brushes taken from the literature and obtained by blends of partly deuterated hydroxyl terminated poly (styrene d8-st-methyl methacrylate) and a hydroxy terminated poly (styrene-st-methyl methacrylate) copolymers thermally grafted from melt to a silicon wafer. In this way, it was possible to better elucidate the mechanisms that guide the preferential grafting of "short" or "long" chains during the grafting to process from melt.