A Monte Carlo study of the electrostatic interaction between highly charged aggregates. A test of the cell model applied to micellar systems
A Monte Carlo study of the electrostatic interaction between highly charged aggregates. A test of the cell model applied to micellar systems
复制标题
高电荷聚集体之间静电相互作用的蒙特卡罗研究。
DOI：
10.1063/1.445232
复制
发表时间：
1983
期刊：
影响因子：
--
通讯作者：
B. Jönsson
中科院分区：
文献类型：
--
作者：
P. Linse;B. Jönsson
在对应于离子胶束溶液的条件下，对电解质溶液进行了蒙特卡罗模拟。通常应用于胶束静电理论的胞腔模型已经过测试，发现仅在低胶束浓度下对热力学性质才有效。然而，即使在高浓度下，胞腔模型也能正确描述靠近胶束表面的反离子分布。在胞腔模型对单价和二价反离子近似的准确性方面未发现显著差异。模拟中获得的胶束 - 胶束和离子 - 离子径向分布函数即使在低浓度下也显示出相当的结构。模拟中计算出的不同径向分布函数和热力学性质已与从超网链方程的解中得到的结果进行了比较。结论是，与……相比，超网链方程在胶束体系中是一种不太有用的近似。
Monte Carlo simulations of electrolyte solutions under conditions corresponding to ionic micellar solutions have been performed. The cell model usually applied in the electrostatic theories of micelles has been tested and found to be valid for thermodynamic properties only at low micelle concentrations. However, the counterion distribution close to the micellar surface is correctly described within the cell model even at high concentrations. No dramatic difference in the accuracy of the cell model approximation of mono‐ and divalent counterions was found. The micelle–micelle and ion–ion radial distribution functions obtained in the simulations show a considerably structure even at low concentrations. The different radial distribution functions and thermodynamic properties calculated in the simulations have been compared with the results found from solutions of the hypernetted chain equation. The conclusion is that the hypernetted chain equations is a less useful approximation in miceller systems as compar...