Crystallization of Polymers

Abstract

Crystalline polymers are important to scientific research and polymer technologies. Of central importance in studies on crystalline polymers is the clarification of molecular mechanisms of polymer crystallization. Despite great efforts to uncover the mechanism of polymer crystallization by experiment, it remains a difficult problem owing to the complexity of the molecular structures. Computer simulations have recently emerged as promising tools with which to study polymer crystallization, though the extremely slow dynamics remain a high hurdle. In this report, we first explain a general strategy in studying such extremely slow dynamics as those of polymer crystallization by conducting molecular simulations. We then explain a few examples of molecular dynamics simulations of polymer crystallization. They range from the crystallization of a single molecule to the formation of polymer fibers from oriented melt and to large-scale crystal growth from quiescent melt. Most simulations were carried out using the COGNAC. Those in the final section were executed with a parallel code created by the author.