Monte-Carlo modeling of structure and properties of interphase layers of polymer matrix composites

摘要

New approach and software for modeling and for studying the configuration of very large molecular systems in frame of Monte-Carlo method have been developed. The software allows: ⅰ) to model systems which include some chain-type molecules placed in immobile rigid nano-particles, ⅱ) to investigate these systems at different temperatures and densities, ⅲ) to calculate the different energetically characteristics, ⅳ) to realize visual analysis of some most important molecular conformations. Some con-figurational systems containing the fragments of graphite surfaces and the molecules of n-C_(40)H_(82)and n-C_(50)H_(102) at different temperatures (300 and 900 K respectively) and rates of deformation are discussed.