纯醇的微观结构
Microstructure of neat alcohols
摘要：
通过密度-密度对关联函数，在正空间和倒易空间中，以及一个有效的局部单体密度函数，分析了均匀缔合液体中微观结构的形成。这是通过两个净醇，即甲醇和\emph{tert} -丁醇，其中具有丰富的微观结构：链状分子缔合为前者和胶束样为后者的分子动力学研究说明。证明了与氢键相互作用的关系。显然失败，找到微观结构在水中-一个更强的氢键液体-用相同的工具，进行了讨论。
英文摘要：
Formation of microstructure in homogeneous associated liquids is analysed through the density-density pair correlation functions, both in direct and reciprocal space, as well as an effective local one-body density function. This is illustrated through a molecular dynamics study of two neat alcohols, namely methanol and \emph{tert}-butanol, which have a rich microstructure: chain-like molecular association for the former and micelle-like for the latter. The relation to hydrogen bonding interaction is demonstrated. The apparent failure to find microstructure in water -a stronger hydrogen bonding liquid- with the same tools, is discussed.
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