Modeling of the corrosion-electrochemical processes on the metal–electrolyte interface

Abstract

We develop a computer model of the electrochemical behavior of a metal–electrolyte contact boundary by using the quantum-chemical semiempirical method (PM6) and the molecular-dynamics method. We consider the evolution of the metal–medium systems and thoroughly study the thermodynamic and kinetic features of establishing the adsorption–desorption equilibrium for the Cu–electrolyte, Zn–electrolyte, Fe–electrolyte, and α-brass–electrolyte cluster systems. We compute the electrode micropotentials of copper, zinc, and α-brass, which satisfactorily agree with the experimental data.