Abstract
This article is a review describing the latest advances in modeling and simulation of polymers. Sequence distributions in stereoblock polymers and copolymers greatly affect their chain conformations and thermal transitions. While no theory was able to fully predict the influence of chain conformations on polymer crystallization, modeling techniques have shown good reliance in simulating the conformational behavior of polymeric chains and the related physical properties. This is done by generating representative sequences, and studying the chain conformation and packing of such sequences into crystalline regions in multichain systems. Metallocene catalysts, a class of single site catalysts, also showed unprecedented performance in the polymerization of olefins, most notably their activity, copolymerization capabilities, and potential for precise control of stereostructures. These attributes are among the most important issues in the manufacture of polyolefins and olefin copolymers, and are too good to be ignored. These polymers consist of alternating atactic sequences, which are amorphous and act as elastomeric chains, and ordered isotactic or syndiotactic sequences which, if long enough, will crystallize and act as physical reinforcing crosslinks. Mesoscopic investigation utilizing computer modeling and simulation into the effects of the sequence length and sequence length distribution on the reinforcement of stereoblock and stereoregular polyolefins has also been reviewed. ยฉ 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2524โ2541, 2006