Molecular dynamics simulations of polymer crystallization via self-seeding

We use large scale molecular dynamics (MD) to simulate the processes of polymer crystallization with a coarse-grained model. In total we are able to simulate 1000 polymer chains made of 1000 monomers each, a system large enough to compare to experimental relevant, entangled melts. It is found that some micro crystalline domains (MCDs) can survive slightly above the apparent melting temperature after a consistent cooling and reheating cycle. We chose the stablest MCD as a baby seed and let it grow at a constant quenched temperature. A single lamella can be formed via this self-seeding process. We observe the growth pathway and analyze the chain dynamics especially at the growth front.\\[4pt] [1] C. Luo and J. Sommer, Comp Phys. Comm. 180, 1382 (2009)\\[0pt] [2] C. Luo and J. Sommer, Phys. Rev. Lett. 102, 147801 (2009)\\[0pt] [3] J-J. Xu, Y. Ma, W.B. Hu, M. Rehahn and G. Reiter, Nature Materials 8, 348 (2009)