来自微观模拟的宏观表面电荷
Macroscopic surface charges from microscopic simulations
摘要：
在分子模拟中获得准确的平均结构特性应该被认为是一个先决条件，如果一个人的目的是引出有意义的见解系统的行为。对于与电解质溶液接触的带电表面，一个明显的例子是沿垂直于表面的方向的离子密度分布。在这里，我们表明，在板的几何形状通常用于模拟，施加电位移场$D$确定的积分表面电荷密度的吸附离子在带电界面。这使我们能够获得宏观的表面电荷密度，而不管我们的模拟中使用的板厚。我们还表明，常用的Yeh-Berkowitz方法和“镜像板”的几何形状都施加消失的综合表面电荷密度。我们目前的结果相对简单的岩盐（111）接口，和更复杂的情况下，高岭石的基面与电解质水溶液接触。
英文摘要：
Attaining accurate average structural properties in a molecular simulation should be considered a prerequisite if one aims to elicit meaningful insights into a system's behavior. For charged surfaces in contact with an electrolyte solution, an obvious example is the density profile of ions along the direction normal to the surface. Here we demonstrate that, in the slab geometry typically used in simulations, imposing an electric displacement field $D$ determines the integrated surface charge density of adsorbed ions at charged interfaces. This allows us to obtain macroscopic surface charge densities irrespective of the slab thickness used in our simulations. We also show that the commonly used Yeh-Berkowitz method and the 'mirrored slab' geometry both impose vanishing integrated surface charge density. We present results both for relatively simple rocksalt (111) interfaces, and the more complex case of kaolinite's basal faces in contact with aqueous electrolyte solution.
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