Structure and interactions in simple solutions.
Structure and interactions in simple solutions.
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简单解决方案中的结构和相互作用。
DOI：
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发表时间：
2004
期刊：
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通讯作者：
D. Bowron
中科院分区：
文献类型：
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作者：
D. Bowron
用氢/氚同位素替代中子散射技术研究了叔丁醇在水中0.02摩尔分数稀溶液中的结构相互作用。重点介绍了用经验势结构修正技术得到的分子间相互作用的详细图像。对空间密度分布函数的水平进行了分析，这些函数说明了分子和离子组分的所有组合之间的分子间相互作用的取向依赖性。结果显示了复杂水体系中各组分之间相互作用所涉及的关键结构基元。它们强调了水分子的结构多样性，在适应一系列不同类型的相互作用的同时，保留了其特有的第一邻域相互作用几何结构。在这一框架内，结果突出了存在于系统中的极性、非极性和带电分子相互作用之间的复杂相互作用。
Neutron scattering with hydrogen/deuterium isotopic substitution techniques has been used to investigate the full range of structural interactions in a dilute 0.02 mol fraction solution of tertiary butanol in water, both in the absence and in the presence of a small amount of sodium chloride. Emphasis is given to the detailed pictures of the intermolecular interactions that have been derived using the empirical potential structure refinement technique. Analysis has been performed to the level of the spatial density distribution functions that illustrate the orientational dependence of the intermolecular interactions between all combinations of molecular and ionic components. The results show the key structural motifs involved in the interactions between the various components in a complex aqueous system. They underline the structural versatility of the water molecule in accommodating a range of different kinds of interactions while retaining its characteristic first-neighbour interaction geometry. Within this framework, the results highlight the complex interplay between the polar, non-polar and charged molecular interactions that exist in the system.