Large ionic clusters in concentrated aqueous NaCl solution
Large ionic clusters in concentrated aqueous NaCl solution
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DOI：
10.1063/1.479783
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发表时间：
1999-09-15
影响因子：
4.4
通讯作者：
da Silva, FLB
中科院分区：
文献类型：
--
作者：
Degrève, L;da Silva, FLB
用分子动力学模拟方法研究了293 K下1.0 M NaCl水溶液局部结构的稳定性。的平均值和最大寿命的离子对被确定为0.13，0.14和0.27 ps的负电荷，中性和正电荷的离子对，分别。从阴阳离子径向分布函数和其他结构函数的结构出发，研究了非中性离子对的稳定性。我们发现，非中性离子对稳定的至少一个抗衡离子，以这种方式形成大的离子簇，包括水合分子。大约25%的离子被包含在由最少四个离子形成的中性簇中。这些大的团簇的存在使水溶液中离子对相互转化的普遍接受的化学反应方案变得模糊。(C)1999年美国物理学会。[S0021-9606（99）50134-7]。
The stability of the local structure of aqueous 1.0 M NaCl solution at 293 K was investigated by molecular dynamics simulations. The mean and maximum life-times of the ion pairs were determined to be 0.13, 0.14 and 0.27 ps for negatively charged, neutral and positively charged ions pairs, respectively. The stability of non-neutral ion pairs was studied from the structure of the anion-cation radial distribution function and other structural functions. We found that non-neutral ions pairs are stabilized by at least one counter-ion forming in this way large ionic clusters that include the hydration molecules. About 25% of the ions are included in neutral clusters formed by a minimum of four ions. The existence of these large clusters obfuscates the commonly accepted chemical reaction scheme for the interconvention of ion pairs in aqueous solutions. (C) 1999 American Institute of Physics. [S0021-9606(99)50134-7].