Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks

Jin-Tong Xue; Yang Bai; Li Peng; Xian-Bo Huang; Zhao-Yan Sun

doi:10.1007/s10118-024-3099-3

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Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks

RESEARCH ARTICLE | Updated：2024-05-11

- Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks
- Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks
- 高分子科学（英文版） 2024年42卷第6期页码：874-885
- Affiliations：
  
  a.School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
  b.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  c.National-certified Enterprise Technology Center, Kingfa Science and Technology Co., Ltd., Guangzhou 510663, China
- Author bio：
  
  huangxianbo@Kingfa.com.cn (X.B.H.)
  zysun@ciac.ac.cn (Z.Y.S.)
- Funds：
  
  This work was financially supported by the National Key R&D Program of China (No. 2022YFB3707303), and the National Natural Science Foundation of China (Nos. 52293471 and 21833008). We are also grateful to the Network and Computing Center in Changchun Institute of Applied Chemistry for the hardware support.;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-024-3099-3.
- DOI：10.1007/s10118-024-3099-3
  中图分类号：
- 纸质出版日期：2024-6-1，
  
  网络出版日期：2024-3-7，
  
  收稿日期：2023-12-7，
  
  修回日期：2024-1-3，
  
  录用日期：2024-1-18
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Xue, J. T.; Bai, Y.; Peng, L.; Huang, X. B.; Sun, Z. Y. Exploring the interplay between local chain structure and stress distribution in polymer networks. Chinese J. Polym. Sci. 2024, 42, 874–885

Jin-Tong Xue, Yang Bai, Li Peng, et al. Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks[J]. Chinese Journal of Polymer Science, 2024,42(6):874-885.
Xue, J. T.; Bai, Y.; Peng, L.; Huang, X. B.; Sun, Z. Y. Exploring the interplay between local chain structure and stress distribution in polymer networks. Chinese J. Polym. Sci. 2024, 42, 874–885 DOI： 10.1007/s10118-024-3099-3.

Jin-Tong Xue, Yang Bai, Li Peng, et al. Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks[J]. Chinese Journal of Polymer Science, 2024,42(6):874-885. DOI： 10.1007/s10118-024-3099-3.

摘要

Illustration: Leveraging Voronoi tessellation and particle stresses

we visualized the stress distribution within the stretched cross-linked network

and investigated the relationships between Voronoi volume

bond length

bond angle

and their corresponding local stresses

elucidating the role of different types of local structures in controlling the mechanical properties of the cross-linked network.

Abstract

The mechanical behavior of polymer networks is intrinsically correlated with the local chain topology and chain connectivity. In this study

we delve into this relationship through the lens of coarse-grained molecular dynamics (CG-MD) simulations. Our aim is to illuminate the intricate interplay between local topology and stress distribution within polymer monomers

cross-linkers

and various components with distinct cross-link connections

thereby elucidating their collective impact on the mechanical properties of polymer networks. We mainly focus on how specific local structures contribute to the overall mechanical response of the network. In particular

we employ local stress analysis to unravel the mechanics of these structures. Our findings reveal the diverse responses of individual components

such as junctions

strands

cross-linkers between junctions

and dangling chain ends

when subjected to stretching. Notably

we observe that these components exhibit varying degrees of deformation tolerance

underscoring the significance of their roles in determining the mechanical characteristics of the network. Our investigations highlight junctions as primary contributors to stress accumulation

and particles with higher local stress showing a stronger correlation between stress and Voronoi volume. Moreover

our results indicate that both strands and cross-linkers between junctions exhibit heightened stress levels as strand lengths decrease. This study enhances our understanding of the multifaceted factors governing the mechanical attributes of cross-linked polymer systems at the microstructural level.

关键词

Keywords

Local chain structureLocal stressMolecular dynamics simulation

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