Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations

Jian-Long Wen; Yong-Qiang Ming; Ao-Fei Zhang; Jiang-Long Li; Xiao-Yu Du; Lang Shuai; Yi-Jing Nie

doi:10.1007/s10118-024-3227-0

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Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations

RESEARCH ARTICLE | Updated：2024-12-03

- Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations
  Enhanced Publication
- Chinese Journal of Polymer Science Vol. 42, Issue 12, Pages: 2069-2080(2024)
- Affiliations：
  
  Institute of Polymer Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
- Author bio：
  
  nieyijing@ujs.edu.cn
- Funds：
- DOI：10.1007/s10118-024-3227-0
  CLC：
- Published：01 December 2024，
  
  Published Online：07 November 2024，
  
  Received：16 July 2024，
  
  Revised：13 August 2024，
  
  Accepted：02 September 2024
- Accepted：
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Wen, J. L.; Ming, Y. Q.; Zhang, A. F.; Li, J. L.; Du, X. Y.; Shuai, L.; Nie, Y. J. Interplay between hydrogen bond network and entangled network in polymers during stretching based on molecular simulations. Chinese J. Polym. Sci. 2024, 42, 2069–2080

JIAN-LONG WEN, YONG-QIANG MING, AO-FEI ZHANG, et al. Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations. [J]. Chinese journal of polymer science, 2024, 42(12): 2069-2080.
Wen, J. L.; Ming, Y. Q.; Zhang, A. F.; Li, J. L.; Du, X. Y.; Shuai, L.; Nie, Y. J. Interplay between hydrogen bond network and entangled network in polymers during stretching based on molecular simulations. Chinese J. Polym. Sci. 2024, 42, 2069–2080 DOI： 10.1007/s10118-024-3227-0.

JIAN-LONG WEN, YONG-QIANG MING, AO-FEI ZHANG, et al. Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations. [J]. Chinese journal of polymer science, 2024, 42(12): 2069-2080. DOI： 10.1007/s10118-024-3227-0.

摘要

Molecular dynamics simulations were used to investigate the changes of hydrogen bonds and entanglements during stretching. In addition

the interplay between hydrogen bond network and entangled network during stretching was also revealed.

Abstract

Mechanical properties of polymers can be regulated by changing the numbers of hydrogen bonds and entanglement points. However

the interplay between hydrogen bond network and entangled network during stretching has not been fully studied. We performed molecular dynamics simulations to investigate the changes of hydrogen bonds and entanglements during stretching. The stretching causes the orientation of local segments

leading to the entanglement sliding and disentanglements at different strain regions. Then

the number of entanglement points keeps constant at first and then decreases with increasing strain. Differently

the orientation of local segments can cause the change of chain conformation

which leads to the breakage of hydrogen bonds. Thus

the number of hydrogen bonds decreases with the increase of strain. Simulation results also demonstrated that the number of hydrogen bonds decreases faster during stretching in systems containing more entanglements. In systems with different hydrogen bond site contents

the initial number of entanglement nodes and its decline range during stretching increase firstly and then decrease with the increase of hydrogen bond site content.

关键词

Keywords

Molecular dynamics simulationsHydrogen bondsEntanglements

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