Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions
Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions
复制标题
原始模型中的高度不对称电解质：任意空间维度的超网链解决方案
DOI：
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发表时间：
2013
影响因子：
3
通讯作者：
H. Löwen
中科院分区：
文献类型：
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作者：
M. Heinen;E. Allahyarov;H. Löwen
在超网链（HNC）近似下计算了任意空间维度下流体离子混合物的对关联函数。在原始模型（PM）中，所有的离子近似为非重叠的库仑相互作用的超球体。我们的谱HNC求解器基于Talman（J. Comput. Phys.1978，29，35），具有几何上间隔开的计算网格。任意空间维度的数值效率是这种变换方法的一个普遍利用的优点。在这里，我们强调了对数网格的另一个优点，包括对高度不对称离子混合物的对相关函数的有效采样。对于三维流体，可以处理大于1000的离子尺寸和电荷比，对应于迄今为止计算上未访问的1 - 1电解质中的微米尺寸的胶体球。有效的胶体电荷数是从我们的PM结果中提取的。对于中等大的离子尺寸和电荷不对称性，我们提出了分子动力学模拟结果，与近似的HNC对相关性吻合得很好。© 2013 Wiley Periodicals，Inc.
The pair‐correlation functions for fluid ionic mixtures in arbitrary spatial dimensions are computed in hypernetted chain (HNC) approximation. In the primitive model (PM), all ions are approximated as nonoverlapping hyperspheres with Coulomb interactions. Our spectral HNC solver is based on a Fourier‐Bessel transform introduced by Talman (J. Comput. Phys. 1978, 29, 35), with logarithmically spaced computational grids. Numeric efficiency for arbitrary spatial dimensions is a commonly exploited virtue of this transform method. Here, we highlight another advantage of logarithmic grids, consisting in efficient sampling of pair‐correlation functions for highly asymmetric ionic mixtures. For three‐dimensional fluids, ion size and charge‐ratios larger than 1000 can be treated, corresponding to hitherto computationally not accessed micrometer‐sized colloidal spheres in 1‐1 electrolyte. Effective colloidal charge numbers are extracted from our PM results. For moderately large ion size and charge‐asymmetries, we present molecular dynamics simulation results that agree well with the approximate HNC pair correlations. © 2013 Wiley Periodicals, Inc.