Abstract

The present paper investigated the effects of the electrostatic and non-electrostatic interactions on the water wettability of a surface. Based on this aim, examinations are performed on the molybdenum disulfide (MoS₂) as possible nanostructure surface. The results obtained through calculating the water contact angle on the MoS₂ surface indicate which this surface is a weak hydrophobic substrate. The present simulations illustrate that the electrostatic interactions have little impact on the wettability amount of the MoS₂ substrate. However, the molybdenum disulfide is composed of two charged parts with significant values. In addition, it is observed that the relation between density, van der Waals and electrostatic interactions is different from each other. It have been observed that the van der Waals interactions have direct relationship with water density while there is not anything between the electrostatic interactions and water density peak. The Obtained results via simulation demonstrate that the effectiveness of electrostatic interactions on the wettability depends on the sigma in the Lennard–Jones equation. In the other words, the role of electrostatic and van der Waals interactions on the wettability are not indissociable from each other and this method is sufficient in nanostructure systems.

Graphic abstract

中文翻译：

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静电和非静电相互作用如何在可能的纳米结构表面的水润湿性中发挥作用

摘要

本文研究了静电和非静电相互作用对表面水润湿性的影响。基于此目的，对二硫化钼（MoS ₂）作为可能的纳米结构表面进行了检查。通过计算在MoS ₂表面上的水接触角获得的结果表明该表面是弱疏水性基质。目前的模拟表明，静电相互作用对MoS ₂的润湿性影响很小基质。但是，二硫化钼由两个带电部分组成，具有明显的价值。另外，观察到密度，范德华力和静电相互作用之间的关系彼此不同。已经观察到范德华相互作用与水密度有直接关系，而静电相互作用和水密度峰值之间没有任何关系。通过仿真获得的结果表明，静电相互作用对润湿性的有效性取决于Lennard-Jones方程中的sigma。换句话说，静电和范德华相互作用对润湿性的作用不是彼此不可分离的，并且该方法在纳米结构体系中是足够的。

图形摘要