Order Formation Dynamics in the Early Stage of Melt Crystallization of Polymer Systems

Abstract

Order formations dynamics during the crystallization processes of chain molecules have been studied by means of coarse-grained molecular dynamics simulations, mainly focusing on the early nucleation processes. In order to examine the nucleation and fluctuation dynamics in the early regime, we prepared dense melts of flexible chains which contained rigid extended chains as nucleating agents. A long induction time of the melt crystallization was observed for samples with a low nuclei concentration. For both each individual process and for the ensemble average, we present a precise analysis of the time evolution of the orientation order and crystallinity. A stretched exponential form expresses the time evolution curves for low nuclei concentration region. It was found that for the crystallization of chain molecules, the rigid extended chains play a significant role in the ordering dynamics.

Keywords:

• Molecular dynamics
• Polymer
• Chain
• Crystallization
• Nucleation
• Induction time

Acknowledgements

This study was partially supported by the New Energy and Industrial Technology Development Organization.