Screening of electroplating additive for improving throwing power of copper pyrophosphate bath via molecular dynamics simulation.

• Effect of additive on copper bath is predicted via molecular dynamics simulation. • Copper pyrophosphate bath containing glycerol should have the best throwing power. • The result of electrochemical experiments also confirms the above prediction. • Molecular dynamics simulation is a promising tool for additive screening. The adsorption behavior of glycerol, erythritol, xylitol and glucose on copper surface was investigated via molecular dynamics simulation, in order to predict the effect of additive on throwing power of copper pyrophosphate bath, and then the electrochemical analysis was conducted to verify this prediction. The experimental data supported the simulation result, i.e., the pyrophosphate bath in presence of glycerol has the best throwing power. It is demonstrated that the molecular dynamics simulation is a promising tool with good accuracy for the additive screening in electroplating process. [ABSTRACT FROM AUTHOR]