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Bond Orientation-Determined Enthalpic Stress in Polymer Glasses upon Deformation

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    Bond Orientation-Determined Enthalpic Stress in Polymer Glasses upon Deformation
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    • Tingyu Xu
      Tingyu Xu
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
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    • Kunpeng Cui*
      Kunpeng Cui
      Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei 230026, China
      *E-mail: [email protected]
      More by Kunpeng Cui
      Orcidhttps://orcid.org/0000-0002-3491-1158
    • Cui Nie
      Cui Nie
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
      More by Cui Nie
    • Fan Peng
      Fan Peng
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
      More by Fan Peng
    • Renkuan Cao
      Renkuan Cao
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
      More by Renkuan Cao
    • Ziwei Liu
      Ziwei Liu
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
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    • Hao Sun
      Hao Sun
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
      More by Hao Sun
    • Liangbin Li*
      Liangbin Li
      National Synchrotron Radiation Lab, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
      *E-mail: [email protected]
      More by Liangbin Li
      Orcidhttps://orcid.org/0000-0002-1887-9856
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    ACS Macro Letters

    Cite this: ACS Macro Lett. 2023, 12, 9, 1251–1256
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    https://doi.org/10.1021/acsmacrolett.3c00387
    Published August 29, 2023
    Copyright © 2023 American Chemical Society
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    Abstract

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    The mechanical properties of polymer glass are determined by both intermolecular local packing structures and aligned intrachain configurations. These configurations involve multiple space scales, and the underlying mechanism is not well understood yet. By applying mechanical stimulation to cold-drawn polymer glasses, the present simulation work shows a one-to-one correspondence between arising retractive stress and the segment orientation parameter on the length scale of the intrachain connecting bond. Such retractive stress is a newly produced enthalpic stress when segment orientation on the length scale of bonds and particle mobility coexist. This reveals a potential mechanism of how the intrachain orientation on the length scale of bonds influences the mechanical behaviors of polymer glasses.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsmacrolett.3c00387.

    • Schematic of simulation process, size change during relaxation, overaging and mechanical rejuvenation processes, segment relaxation of different N in different directions, compression following cold drawing, calculation of inversion symmetry parameter, and energy dissipation during oscillatory shear (PDF)

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    This article is cited by 4 publications.

    1. Tingyu Xu, Yunhan Zhang, Fan Peng, Renkuan Cao, Ziwei Liu, Hao Sun, Liangbin Li. Overaging in Glassy Polymers within a Wide Range of Temperature. Macromolecules 2024, 57 (21) , 10442-10453. https://doi.org/10.1021/acs.macromol.4c01274
    2. Tingyu Xu, Fan Peng, Renkuan Cao, Hao Sun, Ziwei Liu, Yunhan Zhang, Liangbin Li. Molecular Simulations in Elucidating the Unique Behaviors of Polymers Induced by Chain Connectivity: A Personal Review. Polymer 2025, 41 , 128480. https://doi.org/10.1016/j.polymer.2025.128480
    3. Dan-Yang Zhao, Ying Zeng, Hao Lin, Jun Lei, Gan-Ji Zhong, Zhong-Ming Li. Molecular dynamics simulation of stretching-induced ductility for polystyrene. Polymer 2024, 305 , 127182. https://doi.org/10.1016/j.polymer.2024.127182
    4. Hanyi Huang, Linjie Huang, Feng Lin, Wang Qian, Liangdong Yin, Ruijie Xu, Caihong Lei. Room temperature brittle-to-ductile transition in polystyrene induced by extrusion casting melt stretching: Contribution of free volume and chain entanglement. Polymer 2024, 294 , 126745. https://doi.org/10.1016/j.polymer.2024.126745
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    ACS Macro Letters

    Cite this: ACS Macro Lett. 2023, 12, 9, 1251–1256
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acsmacrolett.3c00387
    Published August 29, 2023
    Copyright © 2023 American Chemical Society
    Request reuse permissions

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