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1 2021

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Ion Distributions in Water/Graphene Interface: A Molecular Dynamics Study

Dweik J., Koabaz M., Younis J., Ghaddar A.

Computational Methods in Science and Technology

2021

Vol. 27, No. 1

29--35

Classical Molecular Dynamics (MD) with a non-polarizable force field is used to quantify the ion size effect on structure and dynamics of the confined electrolyte solution by considering the series of sodium halides (NaX with X = = F, Cl, Br, and I). Ions and water transport were simulated through a rigid and neutral atomistic carbon wall (graphene). The results showed that the solid surface has a major effect on the ion distribution in nano-aqueous solutions near interfaces. Cl, Br, and I tend to be repelled from the regions where the density of water is high, while F was found to be significantly solvated by water. Due to confinement, the dynamical properties of the electrolyte solution were also observed on the anions and cations pairing through determining the self-diffusion coefficient.