Molecular investigation of water adsorption on graphene and graphyne surfaces
S Bagheri and A Shameli and G Fakhrpour, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 123-130 (2017).
In this paper the adsorption action of a water droplet on the graphene and graphyne externals has been examined. Conclusions received from the calculation of the water contact angle on the graphene and the graphynes surfaces have demonstrated that graphyne is more hydrophobic than graphene. Sketching the contour maps of the water interaction showed different behaviors of water droplet on these surfaces. The results show that water molecules, form a sub-layer of water on the graphyne substrate while this sub layer does not exist on the graphene. Molecular investigations of the water on the surfaces show that the attendance of a sub_layer of water on the substrate can cause changes, such as the number of hydrogen bonds per water molecule in the water droplet, the order of molecules in different layers of water droplet, and parallel forces to the surface between surface water molecules and substrate, in the structural properties of water droplet. In this study the interaction between first layer and sub-layer of water was investigated. Water drops on surface can affect on the behavior of water sub-layer.
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