纳米电容器中的电荷涨落
Charge fluctuations in nano-scale capacitors
摘要：
电极上电荷的波动包含了关于相邻流体内微观相关性及其对界面电子性质的影响的信息。我们研究这些波动使用分子动力学模拟在一个恒电位系综与直方图重加权技术。这种方法特别提供了一种高效、准确和物理上有洞察力的差分电容路径，具有广泛的适用性。我们用三种不同的电容器演示了这些方法：铂电极之间的纯水，石墨电极之间的纯有机电解质和溶剂型有机电解质。纯溶剂和溶剂基电解质的总电荷分布是显着的高斯分布，而在纯离子液体的总电荷分布显示出明显的非高斯特征，这表明显着的电位驱动的界面流体的组织的变化。
英文摘要：
The fluctuations of the charge on an electrode contain information on the microscopic correlations within the adjacent fluid and their effect on the electronic properties of the interface. We investigate these fluctuations using molecular dynamics simulations in a constant-potential ensemble with histogram reweighting techniques. This approach offers in particular an efficient, accurate and physically insightful route to the differential capacitance that is broadly applicable. We demonstrate these methods with three different capacitors: pure water between platinum electrodes, and a pure as well as a solvent-based organic electrolyte each between graphite electrodes. The total charge distributions with the pure solvent and solvent-based electrolytes are remarkably Gaussian, while in the pure ionic liquid the total charge distribution displays distinct non-Gaussian features, suggesting significant potential-driven changes in the organization of the interfacial fluid.
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