Collaborative Research: Mesoscale Analysis of Transport and Degradation in Electrochemical Systems

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As society transitions towards greater renewable energy production and electric modes of transportation, electrochemical systems for energy conversion and storage are poised to play an ever-greater role. In order for these systems to be economical, durability is the key driver; and mathematical models are needed to help determine the key factors that impact system durability. To be accurate, processes must be described close to the molecular level and with fine temporal resolution. Yet, the electrochemical devices can be physically large and have lifetimes that may extend for years. Through this research, predicting the long-term behavior of these systems is accomplished by developing novel methodologies and modeling techniques that bridge the temporal and spatial scales. This project uses as an example, the study of a proton exchange membrane (PEM) fuel cell and looks at the performance of the cathode. The cathode is a key component of the fuel cell that contributes to its degradation in performance over time. The modeling tools that will be developed in this project will allow the study of both the chemical reactions and physical material changes in the electrode and how to mitigate their impacts. This collaborative research project also contributes to the education and training of both graduate and undergraduate students within a multidisciplinary research environment. The computational models and data will be made available to the scientific community through an open-source topology, thus promoting rapid progress of science.The principal objective of this work is to develop methodologies to bridge disparate time and length scales to allow computationally efficient simulations of the long-term degradation behavior of electrochemical energy systems based on detailed physical models. The work builds upon new data that have been collected showing the evolution of microstructure in electrodes subject to ageing in proton exchange membrane fuel cells as an exemplar electrochemical energy system. Mesoscale modeling approaches are developed to simulate electrochemical reaction coupled species and charge transport and two-phase flow. A generalized spatio-temporal scale-bridging framework will be created to allow efficient simulation of the mesoscale underpinnings and to align with the microstructural data of the degradation. This framework has the potential to transform the way that these energy systems are designed and operated. The research broadly targets this challenge by developing novel methodologies and scale-bridging modeling techniques to predict long-term behavior of electrochemical energy systemsThis 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.