Atomistic computer simulation of mechanical properties of composites

An atomistic computer simulation is performed in order to investigate structure and mechanical behaviour of materials composed of fibres embedded in a polymer matrix. A graphite‐poly(propylene) system is used as a model, the energy of which has been minimized. Unlike the models of other authors the bond angles of the polymer chains are assumed as flexible. The properties found were compared with those of the bulk polymer. The results show that the presence of the graphite surface affects the structure of the polymer as well as the values of the elastic constants within a layer of 7 Å thickness. In this layer the density has a maximum and the chain segments are oriented parallel by the graphite plane. A long range order, however, cannot be observed.