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
Highlights
The interface water has a vital role in the biological and microfluidic technologies [1,2,3]
According to the substrate tendency to interact with the water molecules, they can be divided into hydrophilic and hydrophobic substrates
Small contact angles indicate the hydrophobic surface while larger ones stand for the hydrophilic counterpart
Summary
The interface water has a vital role in the biological and microfluidic technologies [1,2,3]. The interaction between the water molecule and different substrates mainly leads to the changes in the water structure rather than that in bulk structure. According to the substrate tendency to interact with the water molecules, they can be divided into hydrophilic and hydrophobic substrates. The recognition of hydrophilic and hydrophobic surfaces have important. Journal of Nanostructure in Chemistry (2020) 10:69–74 implications for advancing the industrial goals such as oil separation, lubrication, printing, spray quenching and liquid coating [4,5,6,7,8,9]. Wettability study is usually associated with the determination of the contact angle indicating how the droplet interacts with the substrate. Small contact angles indicate the hydrophobic surface while larger ones stand for the hydrophilic counterpart
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