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Atomic Edge-Guided Polyethylene Crystallization on Monolayer Two-Dimensional Materials

  • Dong Zhou
    Dong Zhou
    Department of Mechanical Engineering, Villanova University, Villanova, Pennsylvania 19085, United States
    Hybrid Nano-Architectures and Advanced Manufacturing Laboratory, Villanova University, Villanova, Pennsylvania 19085, United States
    More by Dong Zhou
  • Miguel Fuentes-Cabrera
    Miguel Fuentes-Cabrera
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
  • Akash Singh
    Akash Singh
    Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, United States
    More by Akash Singh
  • Raymond R. Unocic
    Raymond R. Unocic
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
  • Jan Michael Y. Carrillo
    Jan Michael Y. Carrillo
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
  • Kai Xiao
    Kai Xiao
    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
    More by Kai Xiao
  • Yumeng Li
    Yumeng Li
    Department of Industrial and Enterprise Systems Engineering, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, United States
    More by Yumeng Li
  • , and 
  • Bo Li*
    Bo Li
    Department of Mechanical Engineering, Villanova University, Villanova, Pennsylvania 19085, United States
    Hybrid Nano-Architectures and Advanced Manufacturing Laboratory, Villanova University, Villanova, Pennsylvania 19085, United States
    *Email: [email protected]
    More by Bo Li
Cite this: Macromolecules 2022, 55, 2, 559–567
Publication Date (Web):January 7, 2022
https://doi.org/10.1021/acs.macromol.1c01978
Copyright © 2022 American Chemical Society

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    Abstract

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    Here, we combine an advanced synthesis of two-dimensional (2D) materials (MoSe2) having well-defined atomic edge configurations with ab initio and atomistic molecular dynamics (MD) simulations to study how atomic edges interact with polyethylene (HDPE) chains in a dilute solution assembly process. Our results reveal that Mo-terminated zigzag (Mo-ZZ) edges act as preferred nucleation sites and strongly interact with HDPE chains. The HDPE chains align in parallel with the Mo-ZZ edges and form arrays of lamellae that are perpendicular to the edges. Interestingly, atomic edge configurations are observed to dramatically change such interactions. The crystallization discrepancy at different edges was demonstrated on the same piece of MoSe2 with different types of edges. The ab initio and MD simulations between n-alkane (n = 5 and 25), a segment of HDPE, and MoSe2 suggest that the atomic structures of MoSe2 can affect their interactions with n-alkane chains. Following the Mo-ZZ edge preferred nucleation principle, controlled long-range alignment of HDPE lamellae can be realized by creating multilayer MoSe2 with parallel atomic steps. This research opens a pathway toward an atomic level understanding of polymer–2D nanomaterial interactions. It also bridges the gap between atomic-level and long-range mesoscopic structures and introduces a novel strategy for long-range structural control.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.macromol.1c01978.

    • Setup schematic for truncated MoSe2 growth; characterization of the monolayer MoSe2; lamella periodicity and length analysis; lamella growth outward; Raman spectrum of pyramid MoSe2; and HDPE assembly on pyramid MoSe2 (PDF)

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    Cited By

    This article is cited by 3 publications.

    1. Akash Singh, Mingyuan Sun, Jihua Chen, Bo Li, Yumeng Li. Templating Effect of MoSe2 on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry C 2024, 128 (5) , 2147-2162. https://doi.org/10.1021/acs.jpcc.3c06850
    2. Wei Fu, Mark John, Thathsara D. Maddumapatabandi, Fabio Bussolotti, Yong Sean Yau, Ming Lin, Kuan Eng Johnson Goh. Toward Edge Engineering of Two-Dimensional Layered Transition-Metal Dichalcogenides by Chemical Vapor Deposition. ACS Nano 2023, 17 (17) , 16348-16368. https://doi.org/10.1021/acsnano.3c04581
    3. Si‐Ning Wei, Xin Liu, Jun Yan, Meiling Zhong, Paul Joseph, Jiali Zhang, Ri‐Chao Zhang. A study of the mechanical performance of nanocomposites of polyethylene containing exfoliated boron nitride nanoplatelets. Polymer Composites 2022, 43 (9) , 6276-6286. https://doi.org/10.1002/pc.26936