An Improvement of an Electrochemical Interface Simulation Method and Its Applications

The effective screening medium method combined with the reference interaction site model (ESM-RISM), based on the three-dimensional RISM self-consistent field (3D-RISM-SCF) method, has been developed as a powerful tool for simulating problems at electrode/electrolyte solution interfaces. However, the original ESM-RISM method includes an unphysical approximation, resulting in deviations from the 3D-RISM-SCF method, and its computational complexity is higher than that of the 3D-RISM method. To overcome these problems, we have reconsidered the formulation of the ESM-RISM method and applied it to the electrified Pt(111)/HCl aqueous interfaces.