Formation of metal nano-particles on and in polymer films investigated by molecular dynamics simulation

The formation of platinum nano-particles on a polyethylene substrate is investigated by molecular dynamics simulation. As initial configuration, a polymer film is put in contact with a supersaturated platinum vapour. Argon is added in the vapour phase as carrier gas that transfers heat from the vapour phase to the polymer surface. The simulations provide a deep insight into cluster formation at the atomic level. The presence of the polymer affects cluster growth significantly. Surface growth and agglomeration are limited by the polymer matrix. The influence of supersaturation on the cluster size distribution is also different to the particle formation in the gas phase. In addition, the structure of the polymer substrate is modified during the embedding of platinum. These effects are analysed and compared to experimental investigations of the formation of metal–polymer composites. The resulting distribution of metal clusters on the surface and inside the polymer is in general agreement with available experimental results of similar polymer–metal systems.