Molecular Simulation Approach to the Effects of Additives in Electrodeposition Process

The leveling effect of additives in electrodeposition has been studied using a simplified model for inhibitors by the combined method of molecular dynamics and Monte Carlo simulations. The additive molecule is assumed to be a spherical particle which has an action range around its center in which the metal deposition is inhibited. The interaction between the additives and the electrode is modeled by a simple Lennard-Jones potential. The dependence of the leveling efficiency on the action range and the interaction energy has been studied by a series of simulations of filling grooves. It is shown that high throwing power is obtained for the additives with large interaction energy with the electrode.