Molecular dynamics simulation studies of p-xylene on graphene surface: effect of partial charge calculation method on adsorption energies
M Raad and H Behnejad, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 12, 1999-2005 (2015).
We report the results of molecular dynamics (MD) simulations of the adsorption of p-xylene on graphene nanosheet in a canonical (NVT) ensemble at 293.15 K. The high adsorption energy is expected to result mainly from the pi-pi stacking interactions, because of the attraction between the pi orbital on the graphene and the electronic density in the p-xylene aromatic rings. In this study, a developed intermolecular force field for the interaction between graphene and p-xylene is used. The improved performance of the developed potential function is shown to reproduce more accurate adsorption energies. Molecular dynamics simulations are also accomplished for investigating the wettability of the graphene surface by the organic liquid. Our findings denote a strong adhesion between the surface and the p-xylene liquid, and the low contact angle obtained theta = 49.16A degrees, indicates strong liquid- surface intermolecular interactions and reflects the high wettability of the graphene surface by the liquid droplet, and thus increases the tendency of the liquid to spread over a large area of the surface.
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