Additive Mediated Nucleation and Growth during Electrodeposition: High-throughput Experiments and Multiscale Simulation

摘要建议标题：电沉积过程中添加剂介导的成核和生长：高通量实验和多尺度模拟建议编号：CTS-0438356主要调查者：Richard C.Alkire和Richard D.Braatz研究所：伊利诺伊大学厄巴纳-香槟分析(决策的基本原理)：在材料、医学和计算机中正在发现新的应用，其中精确控制多个尺度上的事件对产品质量至关重要。研究的重点是在溶液添加剂存在的情况下，控制电沉积金属团簇和薄膜成核和生长过程中固-液界面行为的事件。虽然添加剂在原子尺度上起着核心作用，但在制造过程中，这些事件的主要操纵发生在宏观长度尺度上。这项建议解决了用一种从原子尺度到宏观工艺尺度的多尺度方法来取代反复试验和设计的挑战。这项工作的智力价值在于了解在金属电沉积过程中微量溶液添加剂是如何影响成核和沉积早期阶段的，并将这些知识纳入多尺度模拟中，从分子到过程。该提案涉及小规模表面相互作用如何引导自发自组织，如何设计和控制包含物理化学机制和参数值不确定性的系统，以及如何确保制造过程中多个尺度的质量控制。这一提议利用了高端计算的战略优势，以便提供一种可重复使用的方法，这种方法的贡献可能远远超出此处在其开发过程中考虑的特定应用。具体贡献包括：(A)用于表征成核和生长的新的高通量实验方法，(B)联动的随机/连续多尺度模拟，(C)用于比较实验和理论的计算分析工具，以及(D)整合上述工具，以适应物理知识的迅速发展及其向创新技术应用的转移。

AbstractProposal Title: Additive Mediated Nucleation and Growth during Electrodeposition: High-Throughput Experiments and Multiscale Simulation Proposal Number: CTS-0438356Principal Investigator: Richard C. Alkire and Richard D. BraatzInstitution: University of Illinois at Urbana-Champaign Analysis (rationale for decision):New applications in materials, medicine, and computers are being discovered where precise control of events at multiple scales is critical to product quality. The particular focus for research is on events that control behavior at the solid-liquid interface during nucleation and growth of electrodeposited metal clusters and films in the presence of solution additives. Although additives play a central role at the atomic scale, the primary manipulation of these events during manufacturing processes occurs at macroscopic length scales. This proposal addresses the challenge of replacing trial-and-error experimentation and design, with a multiscale approach that spans from the atomistic scale to the macroscopic process scale.The intellectual merit of the work is to understand of how nucleation and early stages of deposit growth are influenced by trace quantities of solution additives during electrodeposition of metals, and to incorporate that knowledge in multiscale simulations "from molecules to processes." The proposal addresses how small-scale surface interactions guide spontaneous self-organization, how to design and control systems which include uncertainties in the physicochemical mechanisms as well as in values of parameters, and how to insure quality control at multiple scales in manufacturing. This proposal takes strategic advantage of high end computing in order to provide a re-usable approach that has the potential for contributing well beyond the specific applications considered here in its development. The specific contributions include (a) a novel high-throughput experimental method for characterizing nucleation and growth, (b) linked stochastic/continuum multiscale simulations, (c) computational analysis tools for comparing experiment and theory, and (d) integration of the foregoing tools to accommodate the rapid advancement of physical knowledge and its transfer into innovative technological applications.