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 (MoS 2 ) as possible nanostructure surface. The results obtained through calculating the water contact angle on the MoS 2 surface indicate which this surface is a weak hydrophobic substrate. The present simulations illustrate that the electrostatic interactions have little impact on the

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... wettability amount of the MoS 2 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 Keywords Molybdenum disulfide · van der Waals interactions · Simulation · Electrostatic · Nano sheets * Abolghasem Shameli