Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes

Gong Siyu; Shi Ruifang; Wang Xuan; Xu Xiaofei; Gao Qingwei; Zhao Shuangliang

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Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes

Updated：2026-09-17

- Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes
- Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes
- 中国化学工程学报（英文） 2026年95卷第7期页码：129-138
- Affiliations：
  
  State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China
  College of Environmental and Chemical Engineering, Shanghai Key Laboratory of Materials Protection and Advanced Materials in Electric Power, Shanghai University of Electric Power, Shanghai 201306, China
  State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China
- Author bio：
  
  *Corresponding authors. E-mail addresses:xuxf@ecust.edu.cn(X. Xu)
  *Corresponding authors. E-mail addresses:qingwei.gao@shiep.edu.cn(Q. Gao).
- Funds：
  
  The authors acknowledge the financial support from the National Natural Science Foundation of China(22108071;22508114);Chenguang Program of Shanghai Education Development Foundation and Shanghai Municipal Education Commission(22CGA69;Z2024-121;Z2024-059)
- DOI：
  中图分类号：
- 收稿：2025-12-16，
  
  修回：2026-03-09，
  
  录用：2026-03-19，
  
  网络首发：2026-04-07，
  
  纸质出版：2026-07
- Accepted：
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Gong Siyu, Shi Ruifang, Wang Xuan, 等. Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes[J]. 中国化学工程学报（英文）, 2026,95(7):129-138.

Gong Siyu, Shi Ruifang, Wang Xuan, et al. Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 129-138.
Gong Siyu, Shi Ruifang, Wang Xuan, 等. Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes[J]. 中国化学工程学报（英文）, 2026,95(7):129-138. DOI：

Gong Siyu, Shi Ruifang, Wang Xuan, et al. Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly (ether ether ketone) membranes[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 129-138. DOI：

摘要

Abstract

Understanding the proton transport mechanisms in polymer electrolyte membranes (PEMs) is crucial for optimizing proton exchange membrane fuel cells. In this study

classical molecular dynamics simulations are employed to systematically investigate the proton transport behavior in three representative membranes: Nafion

sulfonated polyethylene (P21SA)

and sulfonated poly (ether ether ketone) (SPEEK). The results reveal that proton transport in Nafion is dominated by the classical hopping mechanism (CHM)

facilitated by the extensive free volume

well-connected water channels

and highly dynamic hydrogen-bond network. In contrast

SPEEK exhibits limited free volume and narrow-twisted water channels

which can suppress hydrogen-bond network reorganization. The proton transport in SPEEK is primarily governed by the vehicle mechanism. P21SA shows intermediate features between Nafion and SPEEK

displaying a hybrid transport mechanism. This study establishes direct correlations between nanoscale morphology

hydrogen-bond network dynamics

and proton transport behavior

providing molecular-level insights for the rational design of PEM materials.

关键词

Keywords

references

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