Molecular simulation approaches for multiphase polymer systems

Abstract

Computer simulation has recently attracted much attention from both academia and industry because it provides much useful information on polymers, particularly multiphase polymer systems, which are not easily obtained by experiment. The computer simulation approaches for multiphase polymer systems may be classified into three modeling methods according to their levels of approximation, i.e., atomistic, coarse-grained, and atomisticcontinuum modeling. In this article the three methods are applied to miscibility of polymer blends, compatibilizing effect of block copolymers, and mechanical properties of semicrystalline polymers, respectively, and their results are compared with experimental ones.