Electrical double layer in molten salts with account of soft repulsions

Abstract

Results of Monte Carlo simulations of the electrode-molten salt interface are reported. The system was modeled by soft ions in contact with a soft wall using the Lennard-Jones potential restricted to the repulsion part. The soft wall was formed of C (graphite), Hg, and Pb atoms. Calculations were carried out for the parameter values which would permit making comparison with the real system. The paper presents information on physicochemical properties of the interfacial region, such as the ion singlet distribution functions, the mean electrostatic potential as a function of the distance from the electrode surface, and differential capacitance results as a function of the electrode charges. The differential capacitance curves have a flat and distorted bell shape which vary depending on the kind of the electrode material. The differential capacitance results are discussed and compared with the data obtained from ionic liquid simulations, density functional theory, and mean field calculations.