کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5146316 1497370 2017 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulation to investigate proton transport and conductivity in perfluorosulfonate ionomeric membrane
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Computer simulation to investigate proton transport and conductivity in perfluorosulfonate ionomeric membrane
چکیده انگلیسی
Molecular dynamics (MD) simulations were applied to investigate proton transfer in a Nafion polymer. This study focused on Nafion 117 (Dupont) membrane at a hydration level of λ = 4. We investigated the transport of proton at 298 K using MD simulations. The mean square displacement, radial distribution function, and movement trajectories of protons as indicated by the MD simulations were analyzed. The calculated conductivity of a single proton was consistent with the experimental value obtained for said conductivity. We further found that protons could easily be coordinated with their neighboring water molecules. In addition, multi-hydrated protons were observed from MD trajectories. This result suggested that the proton transfer that occurs in such a Nafion polymer system is due to Grotthuss and vehicle mechanisms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 7, 16 February 2017, Pages 3981-3986
نویسندگان
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