Role of water states on water uptake and proton transport in Nafion using molecular simulations and bimodal network [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 500.3 Natural sciences and mathematics
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2011
• Mô tả vật lý: Size: p. 2584-2593 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 256918
• Chủ đề: 1. 30 direct energy conversion; 2. 36 materials science; 3. 71 classical and quantum mechanics, general physics; 4. Et al; 5. Model; 6. Molecular dynamics; 7. Molecular simulations; 8. Nafion; 9. Proton conductivity; 10. Water diffusivity; 11. Water uptake

Tóm tắt

In this paper, using molecular simulations and a bimodal-domain network, the role of water state on Nafion water uptake and water and proton transport is investigated. Although the smaller domains provide moderate transport pathways, their effectiveness remains low due to strong, resistive water molecules/domain surface interactions. Finally, the water occupancy of the larger domains yields bulk-like water, and causes the observed transition in the water uptake and significant increases in transport properties.