Molecular Dynamics Computer Simulations of Charged Metal Electrode-Aqueous Electrolyte Interfaces.

摘要

When two different substances are joined, material flows across the interface (sometimes imperceptibly almost) until the chemical potentials of the component species are equalized. When the substances are solid or liquid and some of the chemical species are charged, then the interface develops a net electrical polarization due to the formation of an electric double layer. The main goal of this program of study is to give a molecular basis for understanding the structure and dynamics of electrical double layers at charged metal-aqueous electrolyte interface. The aim is to unify current separate descriptions of surface adsorption and solution behavior and, ultimately, to include a detailed treatment of the surface crystalography and electronic properties of the metal.