标题： 受限水溶液电解质中的电荷中性破坏：理论与模拟 显示英文标题

标题： Charge neutrality breakdown in confined aqueous electrolytes: theory and simulation

摘要： 我们使用密度泛函理论和蒙特卡罗模拟，研究带电无限平面表面之间的水溶液电解质，并与体相盐储层接触。 与最近的实验观察结果一致 [Z. Luo 等，Nat. Comm. 6, 6358 (2015)]，我们发现受限电解质缺乏局部电荷中性。 我们表明，基于体相-HNC展开的密度泛函理论能够正确考虑强静电相关性，并使我们能够准确计算带电表面之间的离子密度分布，即使对于含有三价反离子的电解质也是如此。 DFT使我们能够探索局部电荷中性破坏的程度，作为板间距和体相电解质浓度的函数，并准确计算带电表面之间的相互作用力。 显示英文摘要

摘要： We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z. Luo et al., Nat. Comm. 6, 6358 (2015)], we find that the confined electrolyte lacks local charge neutrality. We show that a Density Functional Theory (DFT) based on a bulk- HNC expansion properly accounts for strong electrostatic correlations and allows us to accurately calculate the ionic density profiles between the charged surfaces, even for electrolytes containing trivalent counterions. The DFT allows us to explore the degree of local charge neutrality violation, as a function of plate separation and bulk electrolyte concentration, and to accurately calculate the interaction force between the charged surfaces.