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

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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.