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首页> 外文期刊>RSC Advances >Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation
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Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

机译：带电纳米粒子周围完全不对称混合电解质的结构：密度泛函和模拟研究

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摘要

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation. A primitive model representation, with the spherical macroion surrounded by small ions in a continuum dielectric as the solvent, is used. A weighted density approximation is used to evaluate the hard-sphere correlation, whereas the ionic part is calculated using perturbation expansion around the bulk density. A canonical ensemble Monte Carlo simulation on the same system is also performed for comparison. Parametric variations on component ratios of the electrolyte, ionic concentrations, surface charge densities and macroion as well as small ion sizes show interesting phenomena of overcharging and charge reversal. The theoretical predictions are found to be in good agreement with the simulation results concerning the density as well as mean electrostatic potential profiles. The present study shows distinctive evidence of size and charge correlations around the interface, in a fully asymmetric situation.
机译：利用密度泛函理论和蒙特卡罗模拟，对带电纳米粒子周围任意大小和电荷不对称的混合电解质的结构进行了系统研究。使用原始模型表示形式，其中球形大分子被连续介质中的小离子包围作为溶剂。加权密度近似用于评估硬球的相关性，而离子部分是使用围绕堆积密度的摄动扩展来计算的。为了进行比较，还对同一系统进行了典型的合奏蒙特卡洛仿真。电解质组分比，离子浓度，表面电荷密度和大分子离子以及小的离子尺寸的参数变化显示出有趣的过充电和电荷反转现象。发现理论预测与关于密度以及平均静电势分布的模拟结果非常吻合。本研究显示了在完全不对称的情况下界面周围大小和电荷相关性的独特证据。

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