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

液固界面的非均相成核和生长（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，在先进的电池化学中，如Li-O2和Li-S，需要更好地理解HNG现象，以识别化学物质、电极微结构和充放电策略，以提高效率、能量密度和耐用性。在膜水过滤中，研究的重点是最小化矿物结垢，这降低了系统效率和模块寿命。然而，这些和相关设备的创新将需要加强对HNG过程的理论理解和改进的计算工具，以将理论模型扩展到设备相关的尺度。拟议的研究将通过对控制HNG现象的因素的基本见解和开发开源计算工具来实现在设备相关规模上的建模能力，从而实现清洁能源和水的创新。这项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，以创建准确有效的建模工具，这些工具可以应用于一系列环境和长度尺度。这些工具将在一个新的operando测量技术平台上进行验证，该平台本身将提供有关HNG过程的一系列基本问题的见解。对两种不同系统的验证，锂氧电池和反渗透水过滤，将指导建模工具的发展，这些工具是强大的和通用的。这两种不同的测试平台将有助于确定哪些现象是所有HNG过程的基础，同时也提供了在不同环境下可能影响HNG速率的更广泛的辅助因素集的感觉。建模工具将用于系统级模型，以展示其在关键清洁能源和水应用中科学指导创新的效用，为未来连接科学和工程的多尺度模拟提供范例。除了培养一名研究生的研究能力外，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。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.