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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
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Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

机译：锂盐水溶液中一价和二价抗衡离子的离子配对

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摘要

Molecular dynamics simulations of concentrated aqueous solutions of LiCl and Li_2SO_4 were conducted in order to provide molecular insight into recent neutron scattering data. The structures predicted from the molecular dynamics simulations using standard nonpolarizable force fields provided a very poor fit to the experiment; therefore, refinement was needed. The electronic polarizability of the medium was effectively accounted for by implementing the electronic continuum correction, which practically means rescaling the ionic charges. Consistent with previous studies, we found that this approach in each case provided a significantly improved fit to the experimental data, which was further enhanced by slightly adjusting the radius of the lithium ion. The polarization effect was particularly pronounced in the Li_2SO_4 solution where the ions in the nonpolarizable simulations tended to cluster unphysically. With the above alterations, the employed force field displayed an excellent fit to the neutron scattering data and provided a useful interpretative framework for the experimental measurements. At the same time, the present study underlines the importance of solvent polarization effects in hydration of ions with high charge density.
机译：进行了LiCl和Li_2SO_4浓缩水溶液的分子动力学模拟，以提供对最新中子散射数据的分子了解。使用标准的不可极化力场从分子动力学模拟中预测的结构非常不适合该实验;因此，需要改进。通过执行电子连续谱校正，可以有效地解决介质的电子极化率问题，这实际上意味着重新调整离子电荷。与以前的研究一致，我们发现这种方法在每种情况下都提供了对实验数据的显着改善的拟合度，通过稍微调整锂离子的半径进一步增强了拟合度。极化效应在Li_2SO_4溶液中尤为明显，在该溶液中，不可极化模拟中的离子倾向于非物理聚集。通过上述更改，所采用的力场显示出与中子散射数据的极佳拟合，并为实验测量提供了有用的解释框架。同时，本研究强调了溶剂极化效应在高电荷密度离子水合中的重要性。

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