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

该BRIGE奖项的研究目标是在不同实验条件下，对电沉积单钯纳米线及其所得纳米结构的生长过程中纳米颗粒之间的相互作用进行更深入的基本理解。 为了实现这一目标，将进行以下任务：1）开发一个预测的基于纳米机电的原子模型，用于模拟电沉积纳米线，以及2）校准和验证基于纳米机电的原子模型与高分辨率的表征实验。 预测模型的初步开发将利用当前对纳米粒子在水溶液中的纳米机电学的理解。随后的模型改进将需要从不同的表征实验中获得纳米结构特征。 模型参数的校准将需要比较表征实验和模拟结果中获得的纳米结构描述符的统计数据，该研究的成功完成将首次建立一种集成的模拟和实验方法，用于开发电沉积问题的预测原子模型。 拟议研究的另一个成果将是纳米粒子的相互作用如何在不同的实验条件下导致某些纳米结构，如树枝状，粒状或平原的知识。 更长远的目标是利用纳米线中丰富的纳米结构来提高热电和储氢设备的能量转换效率。 拟议研究的结果将纳入教育和外联活动，这将有助于扩大高中和大学生的参与，包括在工程和科学职业中代表性不足的学生。 这些活动包括向匹兹堡和弗朗西斯科地区的学生展示新的纳米技术概念，以及介绍计算纳米力学的新研究生课程。

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.