BRIGE: Experimentally-Validated Atomistic-Scale Modeling and Simulation of Electrodeposited Single Palladium Nanowires

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The research objective of this BRIGE award is to develop a deeper fundamental understanding of the interaction of nanoparticles during the growth process of electrodeposited single palladium nanowires and their resulting nanostructure under different experimental conditions. To achieve this objective, the following tasks will be carried out: 1) develop a predictive nanoelectromechanics-based atomistic model for the simulation of electrodeposited nanowires, and 2) calibrate and validate the nanoelectromechanics-based atomistic model with high-resolution characterization experiments. Initial development of the predictive model will utilize current understanding of nanoelectromechanics of nanoparticles in an aqueous solution. Subsequent model refinement will entail obtaining nanostructure characteristics from different characterization experiments. Calibration of model parameters will require comparing the statistics of the nanostructure descriptors obtained from the characterization experiments and simulations results.The successful completion of the proposed research will establish an integrated simulation and experimental method for developing a predictive atomistic model for electrodeposition problems for the first time. An additional outcome of the proposed research will be the knowledge of how the interaction of nanoparticles leads to certain nanostructure such as dendritic, grainy, or plain under different experimental conditions. A longer term goal will exploit the rich variety of nanostructures in the nanowires to increase energy conversion efficiency in thermoelectric and hydrogen storage devices. Results from the proposed research will be integrated into educational and outreach activities, which will serve to broaden the participation of high school and college students including the underrepresented ones in engineering and science careers. These activities include demonstrating new nanotechnology concepts to students in both the Pittsburgh and San Francisco areas as well as introducing a new graduate course in computational nanomechanics.