Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales

KW Hall and S Percec and ML Klein, JOURNAL OF CHEMICAL PHYSICS, 150, 114901 (2019).

DOI: 10.1063/1.5084773

This study reveals important features of polymer crystal formation at high-driving forces in entangled polymer melts based on simulations of polyethylene. First and in contrast to small-molecule crystallization, the heat released during polymer crystallization does not appreciably influence structural details of early-stage, crystalline clusters (crystal nuclei). Second, early-stage polymer crystallization (crystal nucleation) can occur without substantial chain-level relaxation and conformational changes. This study's results indicate that local structures and environments guide crystal nucleation in entangled polymer melts under high-driving force conditions. Given that such conditions are often used to process polyethylene, local structures and the separation of time scales associated with crystallization and chain- level processes are anticipated to be of substantial importance to processing strategies. This study highlights new research directions for understanding polymer crystallization. Published under license by AIP Publishing.

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