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Molecular Simulations of Controlled Polymer Crystallization in Polyethylene

  • William S. Fall*
    William S. Fall
    Institut Charles Sadron, Université de Strasbourg and CNRS, 23 rue du Loess, 67034 Strasbourg Cedex, France
    Laboratoire de Physique des Solides - UMR 8502, CNRS, Université Paris-Saclay, 91405 Orsay, France
    *E-mail: [email protected]
  • Jörg Baschnagel
    Jörg Baschnagel
    Institut Charles Sadron, Université de Strasbourg and CNRS, 23 rue du Loess, 67034 Strasbourg Cedex, France
  • Olivier Benzerara
    Olivier Benzerara
    Institut Charles Sadron, Université de Strasbourg and CNRS, 23 rue du Loess, 67034 Strasbourg Cedex, France
  • Olivier Lhost
    Olivier Lhost
    TotalEnergies OneTech Belgium, Zone Industrielle Feluy C, Seneffe 7181, Belgium
  • , and 
  • Hendrik Meyer*
    Hendrik Meyer
    Institut Charles Sadron, Université de Strasbourg and CNRS, 23 rue du Loess, 67034 Strasbourg Cedex, France
    *E-mail: [email protected]
Cite this: ACS Macro Lett. 2023, 12, 6, 808–813
Publication Date (Web):June 4, 2023
https://doi.org/10.1021/acsmacrolett.3c00146
Copyright © 2023 American Chemical Society

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    Abstract

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    Multilamella polymer crystals are grown from the melt for the first time, in molecular dynamics simulations of a united-monomer model, with in excess of 1500000 united-monomers. Two-component systems comprised of equal weight fractions of 2000 united-monomer long chains and 200 united-monomer short chains are considered, with varying numbers of short butyl branches placed along the long chains. Utilizing two different cooling protocols, continuous-cooling and self-seeding, drastically different multilamella structures are revealed, which depend heavily on the branch content and crystallization protocol used. By self-seeding, well-aligned multilamella crystals are grown, which more clearly reveal the subtle alterations an increasing number of branches create on the size and shape of the crystallites in the early stages of spherulite formation. Under continuous cooling, this observation is almost completely obscured. At maximum thickness, chain portions as long as 100 united-monomers (200 carbons) are extended inside the crystalline lamella.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsmacrolett.3c00146.

    • Details of molecular dynamics simulations and system preparation (PDF)

    • Video of the largest system considered comprising 1551360 united-monomers, with 20 branches crystallizing from the melt at the crystallization temperature of 127 °C (MP4)

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    Cited By

    This article is cited by 2 publications.

    1. Kutlwano Gabana, Gillian A. Gehring, Xiangbing Zeng, Goran Ungar. Quantitative Model of Multiple Crystal Growth Rate Minima in Polymers with Regularly Spaced Substituent Groups. Macromolecules 2024, 57 (4) , 1667-1676. https://doi.org/10.1021/acs.macromol.3c02432
    2. Katsumi Hagita, Takashi Yamamoto, Hiromu Saito, Eiji Abe. Chain-Level Analysis of Reinforced Polyethylene through Stretch-Induced Crystallization. ACS Macro Letters 2024, 13 (2) , 247-251. https://doi.org/10.1021/acsmacrolett.3c00554

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