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Surfaces are able to control physical-chemical processes in multi-componentsolution systems and, as such, find application in a wide range oftechnological devices. Understanding the structure, dynamics and thermodynamicsof non-ideal solutions at surfaces, however, is particularly challenging. Here,we use Constant Chemical Potential Molecular Dynamics simulations to gaininsight into aqueous NaCl solutions in contact with graphite surfaces at highconcentrations and under the effect of applied surface charges: conditionswhere mean-field theories describing interfaces cannot (typically) be reliablyapplied. We discover an asymmetric effect of surface charge on the electricdouble layer structure and resulting thermodynamic properties, which can beexplained by considering the affinity of the surface for cations and anions andthe cooperative adsorption of ions that occurs at higher concentrations. Wecharacterise how the sign of the surface charge affects ion densities and waterstructure in the double layer and how the capacitance of the interface - afunction of the electric potential drop across the double layer - is largelyinsensitive to the bulk solution concentration. Notably, we find thatnegatively charged graphite surfaces induce an increase in the size andconcentration of extended liquid-like ion clusters confined to the doublelayer. Finally, we discuss how concentration and surface charge affect theactivity coefficients of ions and water at the interface, demonstrating howelectric fields in this region should be explicitly considered whencharacterising the thermodynamics of both solute and solvent at thesolid/liquid interface.

Properties of aqueous electrolyte solutions at carbon electrodes:  effects of concentration and surface charge on solution structure, ion  clustering and thermodynamics in the electric double layer