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Investigation of Metal Diffusion into Polymers via ab initio Simulations

L. Dai, S.W. Yang, X.T. Chen, V.B.C. Tan and P. Wu
National University of Singapore, SG

ab initio MD simulation, diffusion coefficient, diffusion trajectory, copper, tantalum, silk.

Ab initio MD simulations were carried out to characterize the diffusion of Cu and Ta atoms/clusters inside an amorphous polymer. The diffusion coefficients of Cu and Ta atoms and their atomic clusters in linear amorphous and crosslinked polymers were calculated. The speed of a single Cu atom within the polymer suggests that Cu atoms diffuse in amorphous polymers by jumping or hopping between cavities inside polymers. The diffusion speed of Ta is much lower than that of Cu. This is not only due to its larger mass but also due to the chemical interactions between Ta and polymers. It was found that the degree of polymer crosslinking has a greater effect on metal diffusion than polymer density. Studies on the diffusion of metal clusters showed smaller diffusion coefficients with larger cluster size. This is the first effort to calculate the diffusion coefficients of metal atoms/clusters inside polymers using ab initio MD simulations; it provides a framework for metal-polymer diffusion investigations.

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