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Open AccessArticle

Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene

1
Department of Chemistry, Temple University, Philadelphia, PA 19122, USA
2
Institute for Computational Molecular Science, Temple University, Philadelphia, PA 19122, USA
3
U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA
4
Department of Materials Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, Japan
*
Author to whom correspondence should be addressed.
Polymers 2020, 12(2), 447; https://doi.org/10.3390/polym12020447 (registering DOI)
Received: 14 January 2020 / Revised: 6 February 2020 / Accepted: 7 February 2020 / Published: 14 February 2020
(This article belongs to the Special Issue Simulations of Polymers II)
This study demonstrates that monodisperse entangled polymer melts crystallize via the formation of nanoscale nascent polymer crystals (i.e., nuclei) that exhibit substantial variability in terms of their constituent crystalline polymer chain segments (stems). More specifically, large-scale coarse-grain molecular simulations are used to quantify the evolution of stem length distributions and their properties during the formation of polymer nuclei in supercooled prototypical polyethylene melts. Stems can adopt a range of lengths within an individual nucleus (e.g., ∼1–10 nm) while two nuclei of comparable size can have markedly different stem distributions. As such, the attainment of chemically monodisperse polymer specimens is not sufficient to achieve physical uniformity and consistency. Furthermore, stem length distributions and their evolution indicate that polymer crystal nucleation (i.e., the initial emergence of a nascent crystal) is phenomenologically distinct from crystal growth. These results highlight that the tailoring of polymeric materials requires strategies for controlling polymer crystal nucleation and growth at the nanoscale. View Full-Text
Keywords: crystallization; nucleation; stem; dispersity; polyethylene; simulation; molecular dynamics crystallization; nucleation; stem; dispersity; polyethylene; simulation; molecular dynamics
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MDPI and ACS Style

Hall, K.W.; Sirk, T.W.; Percec, S.; Klein, M.L.; Shinoda, W. Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene. Polymers 2020, 12, 447.

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