高分子電解質膜ナノ構造内におけるプロトン・水分子輸送特性の分子論的解析

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概要

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• We have performed an atomistic analysis of the vehicular transport of hydronium ions and water molecules in the nanostructure of hydrated Nafion membrane using classical molecular dynamics simulations with a model of Nafion membrane based on DREIDING force field, which is newly modified and validated by comparing the density, water diffusivity, and morphology of the membrane with those obtained experimentally. In addition to determination of radial distribution function of solvent molecules vicinity of sulfonate groups as a function of hydration level, we have also calculated mean residence time of solvent molecules in the solvation shells which were classified into three types, overlapped shell, single shell, and second solvation shell. The mean residence time of solvent molecules explicitly showed different behaviors in each region, and they provided insights into the correlation between the nanoscopic structure of ion clusters and the dynamics of hydronium ions and water molecules in the membrane.

• 一般社団法人 日本機械学会の論文

著者

• 徳増 崇

  東北大学 流体科学研究所

• 馬渕 拓哉

  東北大学大学院 工学研究科

関連論文

• 高圧液体水素供給系の動的挙動の解析
• 高分子電解質膜ナノ構造内におけるプロトン・水分子輸送特性の分子論的解析

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