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 emb edded in a polymer matrix. A graphite-poly(propylene) system is used a s a model, the energy of which has been minimized. Unlike the models o f other authors the bond angles of the polymer chains are assumed as f lexible. The properties found were compared with those of the bulk pol ymer. The results show that the presence of the graphite surface affec ts the structure of the polymer as well as the values of the elastic c onstants within a layer of 7 Angstrom thickness. In this layer the den sity has a maximum and the chain segments are oriented parallel by the graphite plane. A long range order, however, cannot be observed.