Numerical investigation of wettability of copper substrates with graphene-like nanolayers
Subject Areas : Modeling
1 - Department of physics, Faculty of sciences., University of Birjand, Birjand, Iran
Keywords: Graphene-like nanostructures, Wetting transparency, Molecular dynamics, Contact angle, Borophene.,
Abstract :
In this research, the wettability of copper substrates covered with graphene-like nanostructures - phosphorene, brophene, germanene and silicene - was investigated with the aim of determining the role of different parameters and determining the conditions for the phenomenon of wetting transparency for this category of top-layers. For this purpose, the simulation software has been done with the help of LAMMPS and molecular dynamics method. Nanodroplets consisting of 4000 water molecules are used in the simulation and the interaction potential is a combination of Coulney and Lennard Jones potential. The results of the simulations show that the contact angle of the system for nanodroplets consisting of 4000 water molecules and larger is independent of the size of the nanodroplet, and for smaller nanodroplets, it has an inverse relationship. Also, an increase in the hydrophobicity of the substrate and the hydrophilicity of the top-layers were observed, regardless of the type of top-layer, with the increase in the temperature of the system. On the other hand, increasing the interaction strength of the top-layer will reduce the contact angle of the system, similar to the graphene top-layer and the substrate also affects the wetting behavior of the system, but not as much as the top-layer can affect the behavior of the droplet on the surface by imposing its interaction strength. The similar wetting behavior of germanene and silicene can be seen in different cases, and this similarity of wetting behavior can be attributed to the close interaction and structural parameters of these two top-layers. With the increase in the number of top-layers, the top-layer effect dominates the substrate, but with the increase in the number of top-layers, decreases the amount of changes in the final contact angle of the system. In addition, the increase in the width of the potential well of the substrate leads to an upward trend for the system without a top-layer and a downward trend for the system with a top-layer, will reduce this contact angle difference; The decrease is more noticeable between germanene and other nanostructures.
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