42461-G5 Novel Molecular Simulations for Understanding the Function of Additives in Electrodeposition Dean R. Wheeler, Chemical Engineering, Brigham.

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Presentation transcript:

42461-G5 Novel Molecular Simulations for Understanding the Function of Additives in Electrodeposition Dean R. Wheeler, Chemical Engineering, Brigham Young University We perform quantum-chemical calculations, molecular dynamics simulations, and selected experiments in order to obtain molecular-level information about how particular organic additive molecules are able to facilitate electrodeposition of copper, an important industrial process. (Below) Results from galvanostatic sequential-addition experiment, contrasting the difference between MPSA, TPT, and SSPSS additives. (Above) illustration of quantum-chemical calculations to determine interactions between additives and a copper cluster. (Right) snapshot of large-scale simulation of exposed Cu(111) surface with adsorbed additives. Water molecules are omitted from the picture. SSPSS MPSA TPT