Understanding Heterogeneous Nucleation and Growth Kinetics for Innovations in Clean Energy and Water

液-固界面上的非均相成核与生长(HNG)现象，即溶解物质从溶液中析出并吸附在固体表面，在许多自然和工程系统中起着至关重要的作用。例如，需要更好地了解高级电池化学中的HNG现象，如Li-O2和Li-S，以确定化学成分、电极微结构和充放电策略，以提高效率、能量密度和耐用性。在膜过滤中，研究的重点是尽量减少矿物结垢，这会降低系统效率和组件寿命。然而，这些设备和相关设备的创新既需要加强对HNG过程的理论理解，也需要改进计算工具，以将理论模型扩展到与设备相关的尺度。拟议的研究将通过对HNG现象控制因素的基本洞察和开发开源计算工具来实现清洁能源和水的创新，以实现与设备相关的规模的建模能力。拟议的工作从经典的成核和生长理论开始，然后根据需要进行修改，以创建可应用于一系列上下文和长度尺度的准确和高效的建模工具。这些工具将根据一种新的操作数测量技术平台进行验证，这些技术本身将为有关HNG过程的一系列基本问题提供见解。对Li-O2电池和反渗透水过滤这两个不同系统的验证将指导开发健壮和可推广的建模工具。这两个不同的试验台将有助于确定哪些现象是所有HNG过程的基础，同时还可以让我们了解在不同背景下可能影响HNG率的更广泛的辅助因素集。这些建模工具将被用于系统级模型，以展示它们对关键清洁能源和水应用中科学指导的创新的效用，为未来连接科学和工程的多尺度模拟提供范例。除了在研究方面培训一名研究生，首席研究员还计划开展旨在改善中学科学教育的外展活动，并将跨学科的研究人员联系起来，以全面解决技术对地球生物多样性的影响。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Heterogeneous nucleation and growth (HNG) phenomena at liquid-solid interfaces, where dissolved species precipitate out of solution and adsorb at solid surfaces, play crucial roles in many natural and engineered systems. For example, better understanding of HNG phenomena in advanced battery chemistries, such as Li-O2 and Li-S, are required to identify chemistries, electrode microstructures, and charge/discharge strategies to improve efficiency, energy density, and durability. In membrane water filtration, research is focused on minimizing mineral scaling, which reduces system efficiency and module lifetime. However, innovations for these and related devices will require both enhanced theoretical understanding of HNG processes and improved computational tools to extend theoretical models to device-relevant scales. The proposed research will enable innovations in clean energy and water via fundamental insights into the factors controlling HNG phenomena and developing open-source computational tools to enable modeling capabilities at device-relevant scales.The proposed work starts with classical nucleation and growth theory, which is then modified as necessary to create accurate and efficient modeling tools that can be applied across a range of contexts and length scales. These tools will be validated against a novel platform of operando measurement techniques, which on their own will provide insights to a range of fundamental questions regarding HNG processes. Validation against two disparate systems, Li-O2 batteries and reverse osmosis water filtration, will guide the development of modeling tools that are robust and generalizable. The two different testbeds will help identify which phenomena are fundamental to all HNG processes, while also giving a sense of the broader set of cofactors which may influence HNG rates in different contexts. The modeling tools will be employed in system-level models to demonstrate their utility for scientifically-guided innovations in critical clean energy and water applications, providing an exemplar for future multi-scale simulations which bridge science and engineering. In addition to training a graduate student in research, the principal investigator plans to pursue outreach activities aimed at improving middle-school science education and connecting researchers across disciplines to holistically address the impacts of technology on the Earth's biological diversity.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.