Divining the shape of nascent polymer crystal nuclei

Kyle Wm Hall, Timothy W. Sirk, Simona Percec, Michael L. Klein, Wataru Shinoda

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact, cylindrical, spherical, and other high symmetry geometries are thermodynamically unfavorable. Moreover, postcritical transitions are necessary to achieve the lamellae that ultimately arise during the crystallization of semicrystalline polymers. We also highlight how inaccurate treatments of polymer nucleation can lead to substantial errors (e.g., orders of magnitude discrepancies in predicted nucleation rates). These insights are based on quantitative analysis of over four million crystal clusters from the crystallization of prototypical entangled polyethylene melts. New comprehensive bottom-up models are needed to capture polymer nucleation.

Original languageEnglish
Article number144901
JournalJournal of Chemical Physics
Volume151
Issue number14
DOIs
Publication statusPublished - Oct 14 2019
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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