Effect of bound state of water on hydronium ion mobility in hydrated Nafion using molecular dynamics simulations

研究成果: Article査読

67 被引用数 (Scopus)

抄録

We have performed a detailed analysis of the structural properties of the sulfonate groups in terms of isolated and overlapped solvation shells in the nanostructure of hydrated Nafion membrane using classical molecular dynamics simulations. Our simulations have demonstrated the correlation between the two different areas in bound water region, i.e., the first solvation shell, and the vehicular transport of hydronium ions at different water contents. We have employed a model of the Nafion membrane using the improved force field, which is newly modified and validated by comparing the density and water diffusivity with those obtained experimentally. The first solvation shells were classified into the two types, the isolated area and the overlapped area. The mean residence times of solvent molecules explicitly showed the different behaviors in each of those areas in terms of the vehicular transport of protons: the diffusivity of classical hydronium ions in the overlapped area dominates their total diffusion at lower water contents while that in the isolated area dominates for their diffusion at higher water contents. The results provided insights into the importance role of those areas in the solvation shells for the diffusivity of vehicular transport of hydronium ions in hydrated Nafion membrane.

本文言語English
論文番号104904
ジャーナルJournal of Chemical Physics
141
10
DOI
出版ステータスPublished - 2014 9月 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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