Nafion公司
膜
红外光谱学
红外线的
分子动力学
化学
水团
光谱学
分析化学(期刊)
化学物理
分子
材料科学
物理化学
氢键
计算化学
有机化学
光学
物理
生物化学
电极
量子力学
电化学
作者
D.W.M. Hofmann,L. N. Kuleshova,B. D’Aguanno,Vito Di Noto,Enrico Negro,Fosca Conti,Michele Vittadello
摘要
The structure and interactions of water species in hydrated Nafion membranes as a function of water content were investigated on the basis of medium-infrared spectral analysis and molecular dynamics (MD) simulations. The spectral decomposition of the FT-IR data in the stretching OH region was performed on different levels of hydration of the sulfate functional groups (lambdaH2O/RSO3- = 2-22). Quantum mechanical calculations of two model systems [perfluoroethanesulfonic acid/(H2O)6 cluster] and a [perfluorobutanesulfonic acid/(H2O)6 crystal] were carried out in order to account for the band assignments of Nafion in the stretching OH region (2500-4000 cm-1). Our findings indicated that the secondary structure of water species in Nafion can be accurately explained in terms of our reactive force field for water. The distinction between "surface" and "bulk" water contributions in Nafion membrane pores is proposed along with a quantitative estimate of the different types of OH groups present in the system. The average pore size was calculated and supported by the spectral results.
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