MODELING OF THE CORROSION-ELECTROCHEMICAL PROCESSES ON THE METAL-ELECTROLYTE INTERFACE

摘要

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 microp-otentials of copper, zinc, and α -brass, which satisfactorily agree with the experimental data.