Graphene oxide (GO) is an oxygen-rich carbonaceous layered material. The purposes of this work is to calculate the structural and thermodynamic properties of graphene oxide nanosheets using molecular dynamics simulation. In the past two decades, molecular dynamics (MD) simulation has been applied extensively as a powerful tool to quantitatively investigate the nano-scale phenomena in various research fields of fundamental sciences, medicine, and engineering. The simulations were carried out using LAMPPS code. In this work, the structural properties of GO like the radial distribution function between the oxygen of the first layer and the hydrogen of the first, second, third, fourth, and fifth layer of GO at different temperatures and 1 bar were calculated. The results showed that there is a weak correlation between the oxygen of the first layer and the hydrogen of the second layer compared to the hydrogen of the first layer. The internal energy of vaporization, of GO as a functions of both temperature and the number of layers was computed using MD simulations. The results showed that the internal energy of vaporization rises with the increase of the layers because the number of interactions increase.

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