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We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loopto model the coupling between the electron and atom dynamics in solid/liquidinterfacial systems. The method can describe simultaneously both the quantummechanical surface polarizability emerging from the proximity to theelectrolyte, and the electrolyte structure and dynamics. In the current set upDensity Functional Tight Binding calculations for the electronic structurecalculations of the surface are coupled with classical molecular dynamics tosimulate the electrolyte solution. The reduced computational cost of the QMpart makes the coupling with a classical simulation engine computationallyfeasible and allows simulation of large systems for hundreds of nanoseconds. Wetested the method by simulating both a non-charged graphene flake and anon-charged and charged infinite graphene sheet immersed in an NaCl electrolytesolution. We found that, when no bias is applied, ions preferentially remainedin solution and only cations are mildly attracted to the surface of thegraphene. This preferential adsorption of cations vs anions seems to persistalso when the surface is moderately charged and rules out any substantialions/surface charge transfer.

A QM/MD coupling method to model the ion-induced polarization of graphene