We present a new Monte Carlo method to simulate ionic liquids in slab geometry at constant potential. The algorithm is built upon two previous methods while retaining the advantages of each of them. The method is tested against a Poisson–Boltzmann theory and the constant surface charge ensemble, achieving consistency among all of them. We then analyze the computational time of the developed algorithm, showing substantial speedup in relation to the method of Kiyohara and Asaka [J. Chem. Phys., 2007, 126, 214704]. As an application of our method, we investigate crowding and overscreening in confined room-temperature ionic liquids. We show that we can switch between two behaviors of the double layer by changing the Bjerrum length alone.

中文翻译：

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修改了3D Ewald求和，用于在恒定电势下实现平板几何形状。

我们提出了一种新的蒙特卡洛方法，用于在恒定电势下模拟平板几何形状中的离子液体。该算法基于先前的两种方法，同时保留了每种方法的优点。该方法经过了Poisson-Boltzmann理论和恒定表面电荷系的测试，从而实现了所有方法之间的一致性。然后，我们分析了开发算法的计算时间，显示出与Kiyohara和Asaka [ J. Chem。物理学，2007，126，214704]。作为我们方法的一种应用，我们研究了密闭室温离子液体中的拥挤和过筛现象。我们证明了可以通过仅更改Bjerrum长度来在双层的两个行为之间进行切换。