论文标题
氯离子作为水溶液中氢键网络不可或缺的部分：溶剂分离的阴离子对的出现
Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs
论文作者
论文摘要
在过去的五十年中，经常讨论与氯离子键合的。尽管如此，尚未详细研究这种二次分子间键相互作用在氢键网络中的可能作用。在这里，我们考虑了集中水溶液溶液的计算机模型，并计算了常规的氢键网络特征，例如集群大小的分布和环状实体的分布，既适用于采用和不考虑氯离子的模型。在分析氢键环的过程中，在高licl浓度下已检测到大量的“溶剂分离阴离子对”。事实证明，将卤化物阴离子作为氢键网络的有机成分确实使对结构细节的解释比仅考虑水分子时更有意义。最后，我们比较了由“好”和“坏”潜在集合所产生的模拟结构根据此处开发的工具，并表明这种新颖的概念确实有助于区分合理和毫无意义的结构模型。
Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consider computer models of concentrated aqueous LiCl solutions and compute usual hydrogen bond network characteristics, such as distributions of cluster sizes and of cyclic entities, both for models that take and do not take chloride ions into account. During the analysis of hydrogen bonded rings, a significant amount of 'solvent separated anion pairs' have been detected at high LiCl concentrations. It is demonstrated that taking halide anions into account as organic constituents of the hydrogen bonded network does make the interpretation of structural details significantly more meaningful than when considering water molecules only. Finally, we compare simulated structures generated by 'good' and 'bad' potential sets on the basis of the tools developed here, and show that this novel concept is, indeed, also helpful for distinguishing between reasonable and meaningless structural models.
