Polymer crystallization (or lack thereof) is an integral part of polymer processing, and a key factor determining the properties of semicrystalline polymeric materials. Despite decades of work, scientific understanding of the earliest stages of polymer crystallization (i.e., primary nucleation) remains elusive and incomplete, especially in the case of entangled polymer melts. To address this knowledge gap, extensive large-scale molecular dynamics simulations were performed of crystal nucleation in prototypical entangled, long-chain polyethylene melts. Quantitative analysis of these simulations reveals that nanoscale nascent crystals differ markedly from what is generally assumed by polymer crystallization theories (e.g., in terms their chain alignments). Moreover, nascent crystals lack morphological features commonly associated with crystalline domains in semicrystalline polymeric materials. Consequently, the properties of macroscopic polymeric materials, such as their interfacial free energies, are not a reliable basis for understanding crystal nucleation. New theories are needed to capture the phenomenological richness of polymer nucleation.

Nascent polymer crystals: Unorthodox shapes structurally distinct from semicrystalline lamellae

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.