氢铵
Nafion公司
膜
纳米结构
分子动力学
位阻效应
化学
化学物理
离子
质子输运
化学工程
材料科学
纳米技术
物理化学
计算化学
有机化学
电化学
电极
工程类
生物化学
作者
Ram Devanathan,Arun Venkatnathan,Michel Dupuis
摘要
We used classical molecular dynamics simulation with the DREIDING force field to characterize the changes in the nanostructure of Nafion membrane brought about by systematically changing the hydration level. We calculated the relative percentages of free, weakly bound, and bound water in hydrated Nafion membranes. At low hydration levels, coordination of hydronium ions by multiple sulfonate groups prevents vehicular transport and impedes structural transport of protons through steric hindrance to hydration of the hydronium ions. Our results provide insights into the nanostructure of hydrated Nafion membrane and are in excellent agreement with experimental observations by neutron scattering of changes in the percentage of non diffusing hydrogen atoms.
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