论文标题
核量子对氯离子水合的重要性
Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
论文作者
论文摘要
已经采用了路径综合分子动力学（PI-AIMD）计算来探测水溶液中氯离子溶剂化的性质。核量子效应（NQE）显示出削弱氯化物阴离子和水分子溶剂化壳之间的氢键。结果，与没有NQE的情况下，阴离子对溶剂水结构的破坏作用显着降低。从Pi-AIMD获得的氯化水分结构与从中子散射数据中提取的信息非常吻合。内部的，观察到的卫星峰在氯化氢三重角分布中是NQE的明确特征。目前的结果表明，NQE在确定盐水溶液的结构中可能起着杂技作用。
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and the solvation shell of water molecules. As a consequence, the disruptive effect of the anion on the solvent water structure is significantly reduced compared to what is found in the absence of NQEs. The chloride hydration structure obtained from PI-AIMD agrees well with information extracted from neutron scattering data. Inparticular, the observed satellite peak in the hydrogen-chloride-hydrogen triple angular distribution serves as a clear signature of NQEs. The present results suggest that NQEs are likely to play acrucial role in determining the structure of saline solutions.
