Multiscale simulation of polymer nanocomposites

Existing methods for a multiscale simulation of polymer nanocomposites, which are presently thought to be among the most promising materials for applications in various realms of science and technologies, are considered. Factors that affect the structure and properties of polymer nanocomposites are analyzed. These factors include the properties of nanoobjects used as fillers, special features of the interaction between a nanofiller and a host material, and the uniformity of the nanofiller distribution over the polymer volume. It is shown that specific simulation methods are required for properly taking into account each such factor, and an optimum scheme is chosen for a multiscale simulation of polymer nanocomposites. Some results of the calculations performed on the basis of the approach described in this article are presented.