文献类型：期刊文献

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

作者：Gong, Siyu[1]; Shi, Ruifang[1]; Wang, Xuan[1]; Xu, Xiaofei[1]; Gao, Qingwei[2]; Zhao, Shuangliang[3]

机构：[1] State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] 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; [3] State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning, 530004, China

年份：2026

卷号：95

起止页码：129

外文期刊名：Chinese Journal of Chemical Engineering

收录：EI(收录号：20262721040689);Scopus(收录号：2-s2.0-105043587449)

语种：英文

外文关键词：Chemical industry - Free volume - Hybrid materials - Hydrogen bonds - Membranes - Morphology - Nafion membranes - Proton transfer

摘要：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. ? 2026 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd.