Grand canonical Monte Carlo investigations of electrical double layer in molten salts

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Abstract
Results of the Monte Carlo simulation of the electrode/molten salt interface are reported. The system investigated was modeled by the restricted primitive model of electrolyte being in contact with the charged hard wall (hard spheres of diameter d=400pm and relative permittivity εr=10). The temperature analysis of the mean activity coefficient γ±, heat capacity Cv and radial distribution function, g, indicated the range of temperatures of the study. Calculations for the electrode/electrolyte interface were carried out for temperatures 1300, 1400, and 1500K and in the range of the electrode charge densities σ from 0.025to0.5Cm−2. Singlet distribution functions showed a multilayer structure of the electrolyte in the vicinity of the electrode surface. The structure depended on the electrode charge, but not much on temperature. The capacitance curves had a parabolalike shape with the maximum located at σ=0. This result is not consistent with the Gouy–Chapman theory, but has been confirmed by the modified Poisson–Boltzmann theory, which includes the correlation and exclusion volume effects.

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