Abstract The NH4Cl aqueous solution ranging from 1.00 wt.% to 22.00 wt.% have been studied by molecular dynamic simulation, Raman spectroscopy and polarized Raman spectroscopy. Radial distribution function (RDF), diffusion property, structure of hydrogen bond network, excess Raman spectroscopy and non-coincidence effect (NCE) were obtained. The contact ion pairs of cation and anion appeared in NH4Cl solution of 15.00 wt.%, leading to fundamental changes in hydrogen bonds and the hydrated shell. The evolution of hydrogen bond with mass fraction in solution was described. The osmotic coefficient of NH4Cl aqueous solution was obtained by thermodynamic calculation, and its linear relationship with double donor single acceptor hydrogen bond (DDA-OH) was preliminarily summarized. Moreover, the experimental results are in good agreement with the simulation results.

中文翻译：

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NH4Cl溶液局部结构及其与渗透系数的分子动力学模拟和拉曼光谱的相关性

摘要 通过分子动力学模拟、拉曼光谱和偏振拉曼光谱研究了1.00 wt.%~22.00 wt.%的NH4Cl水溶液。获得了径向分布函数(RDF)、扩散特性、氢键网络结构、过量拉曼光谱和非重合效应(NCE)。阳离子和阴离子的接触离子对出现在 15.00 wt.% 的 NH4Cl 溶液中，导致氢键和水合壳发生根本变化。描述了溶液中氢键随质量分数的演变。通过热力学计算得到NH4Cl水溶液的渗透系数，初步总结了其与双供体单受体氢键(DDA-OH)的线性关系。而且，