The behavior of ions near a charged wall-dependence on ion size, concentration, and surface charge.
The behavior of ions near a charged wall-dependence on ion size, concentration, and surface charge.
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DOI：
10.1021/jp9108865
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发表时间：
2010-05-13
期刊：
影响因子：
--
通讯作者：
Pettitt BM
中科院分区：
文献类型：
--
作者：
Howard JJ;Perkyns JS;Pettitt BM
采用重正化的3D-RISM-HNC积分方程研究了中性和带负电荷的平面原子表面上的溶剂和离子分布。表面的电荷密度范围为0.0至0.4116 C/m2，模拟的电解质溶液由SPC/E水中浓度为0.1M、0.25M和1.0M的盐NaCl、KCl和CsCl组成。定性的结果进行比较，从其他积分方程方法和模拟类似的模型的结果。我们发现，3D-IEs预测的电多层屏蔽行为的溶剂和离子的分布相反，从Poisson-Boltzmann理论预期的双层。据观察，阳离子的大小有一个显着的影响，在表面附近的分布多达3个溶剂化层的行为是相同的不同的阳离子之间。分布的带电表面的响应被描述为在壁附近的离子和溶剂密度的增加。如所预期的，较高浓度的溶液在壁处更强地屏蔽静电源。在本研究中，通过从3D-IEs获得的三体相关函数显示了表面附近离子-溶剂和离子-离子相关性的重要性。
A renormalization of the 3D-RISM-HNC integral equation is used to study the solvent and ion distributions at neutral and negatively charged planar atomistic surfaces. The charge density of the surfaces ranged from 0.0 to 0.4116 C/m2 and the modeled electrolyte solutions consist of the salts NaCl, KCl, and CsCl at concentrations of 0.1M, 0.25M and 1.0M in SPC/E water. The results are qualitatively compared to the results from other integral equation methods and simulations for similar models. We find that the 3D-IEs predict an electric multilayer screening behavior in the solvent and ion distributions in contrast to the double layer anticipated from Poisson-Boltzmann theory. It is observed that the cation size has a significant effect on the distributions near the surface up to 3 solvation layers beyond which the behavior is the same among the different cations. The response of the distributions to the charged surface is described as an increase in ion and solvent density near the wall. The higher concentration solutions screen the electrostatic source more strongly at the wall as expected. The importance of ion-solvent and ion-ion correlations near the surface are shown through 3-body correlation functions which are obtainable from the 3D-IEs in this study.
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影响因子：
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