Surface wettability regulation plays a crucial role in antifouling and related applications. For regulating surface wettability, one of the effective approaches is to modulate the surface charge distribution. Herein, we report a theoretical study for unraveling the mechanistic relation between surface charge distribution and ionic substrate wettability. Specifically, acetonitrile liquids at ambient condition in contact with various ionic substrates are considered. At different surface charge distributions, the interfacial thermodynamic properties are investigated by means of molecular density functional theory. We find that the variation of the spatial interval among the discrete charges strongly alters the substrate–acetonitrile interaction and leads to an oscillation in the interfacial tension, indicating that the substrate can be tuned from a solvophobic one to a solvophilic one. This trend can be further enhanced by increasing the charge quantity. The underlying mechanisms are extensively discussed and expatiated. Our work provides theoretical guidance to engineer and regulate surface wettability.

中文翻译：

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通过调节表面电荷分布来润湿离子基质的转变

表面润湿性调节在防污和相关应用中起着至关重要的作用。为了调节表面润湿性，有效的方法之一是调节表面电荷分布。在这里，我们报告了一个理论研究，以阐明表面电荷分布与离子基质可湿性之间的机械关系。具体地，考虑在环境条件下与各种离子底物接触的乙腈液体。利用分子密度泛函理论研究了不同表面电荷分布下的界面热力学性质。我们发现离散电荷之间的空间间隔变化会极大地改变底物与乙腈的相互作用，并导致界面张力的振荡，这表明底物可以从疏溶剂性的到亲溶剂性的。这种趋势可以通过增加电荷量来进一步增强。潜在的机制进行了广泛的讨论和阐述。我们的工作为设计和调节表面润湿性提供了理论指导。