The precise ion determination at solid-liquid interfaces and the underlying mechanisms behind this are of paramount relevance in a wide range of technological, environmental and biological applications. In this work, a systematic exploration into the behavior of monovalent salts in an extended nanospace is performed with Monte Carlo simulations in an attempt to provide a more general description. We obtain rather useful information not only on the lateral organization of ions in the Stern layer region but also on their distribution in the direction normal to the interface. Our simulation results show a remarkably consistent picture with the experimentally observed Stern layer structure in the discrete surface charge representation. It is recognized that sensitive to the radii of hydrated counterions and the solution dielectric response, their binding to low-dielectric interface sites forming a set of Bjerrum pairs is crucially driven by electrostatics. Also, we evaluate the validity of the uniform surface charge modeling that underlies previous theories and numerical simulations in predicting the structural properties of monovalent salts under confinement.

固液界面处的精确离子测定及其背后的机理在许多技术，环境和生物学应用中都至关重要。在这项工作中，通过蒙特卡罗模拟对扩展的纳米空间中单价盐的行为进行了系统的探索，以期提供更一般的描述。我们不仅获得有关斯特恩层区域中离子的横向组织的信息，而且还获得有关离子在垂直于界面方向上的分布的相当有用的信息。我们的仿真结果显示了与在离散表面电荷表示中实验观察到的斯特恩层结构非常一致的图像。公认对水合抗衡离子的半径和溶液的介电响应敏感，它们与形成一组Bjerrum对的低介电界面位点的结合主要受静电驱动。此外，我们评估均一表面电荷模型的有效性，该模型是在限制条件下预测一价盐结构特性的基础上先前的理论和数值模拟的基础。