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• W2757181572 endingPage "9724" @default.
• W2757181572 startingPage "9718" @default.
• W2757181572 abstract "Nafion, a classic of perfluorosulfonic acid ionomers, has broad applications in proton conduction, attributed from the unique structures. However, a satisfactory structure model from theoretical calculation and simulation that can match with the well-known experimental observations is still absent. We performed GPU-accelerated molecular dynamics simulations to investigate the assembled structures of Nafion at different water contents based on an anisotropic coarse-grained model equipped with Gay–Berne potential. Accurate parameters for the coarse-grained model are collected by matching energy profiles based on density functional theory calculations. The results show that the hydrophilic phase in Nafion assemblies undergoes a crossover from isolated spherical clusters to interconnected cluster/channel networks with the increase of water content. We found the crystalline domains in polymer matrix and they are suppressed at elevated water content. These microphase-separated structures achieve quantitative agreement with existing experimental observations, including morphologies from electron microscopy and intensity profiles from scattering experiments. This work suggests that accurate consideration of the anisotropy is a key to reveal the formation of unique assembled structures of perfluorosulfonic acid ionomers at different water contents." @default.
• W2757181572 created "2017-10-06" @default.
• W2757181572 creator A5014667843 @default.
• W2757181572 creator A5039746321 @default.
• W2757181572 creator A5081709597 @default.
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• W2757181572 date "2017-10-04" @default.
• W2757181572 modified "2023-10-18" @default.
• W2757181572 title "Assembled Structures of Perfluorosulfonic Acid Ionomers Investigated by Anisotropic Modeling and Simulations" @default.
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• W2757181572 doi "https://doi.org/10.1021/acs.jpcb.7b06412" @default.
• W2757181572 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28945376" @default.
• W2757181572 hasPublicationYear "2017" @default.
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