Cross-Cut III

Multiscale modeling is a vital approach in battery research, capturing the complex interactions and dynamics that occur across various length scales, from the particle and interface levels to the full cell scale. At the particle and interface levels, degradation mechanisms such as particle fracture, void formation, and contact loss between active materials and conductive agents lead to capacity fade and reduced cycle life. These phenomena are localized but have a profound impact on the larger-scale behavior of the electrode. Multiscale modeling allows researchers to simulate how such microscopic instabilities at the particle level contribute to macroscopic performance loss.

At the electrode level, the microstructure of the material plays a vital role in the battery’s overall function. Heterogeneities in the microstructure, such as uneven current distribution, ionic transport pathways, and material distribution, can create localized hotspots of degradation or performance loss. Multiscale modeling can be utilized to simulate these mechanistic heterogeneities, providing insights into how to optimize electrode design to achieve uniform performance and improve longevity.

At the cell level, factors such as form factor, thermal dynamics, and mechanical interactions during operation influence overall performance and safety. This will allow investigation of how degradation mechanisms observed at smaller scales accumulate and manifest as performance issues, such as capacity fade, or as safety concerns like thermal runaway, across various battery chemistries. Multiscale models integrate insights from the particle, electrode, and device levels to provide a comprehensive view of battery degradation over time and under various operating conditions. This holistic approach is key for designing batteries that are not only high-performing but also safe and durable.

Overall, multiscale modeling is essential for bridging the gap between fundamental material properties and thermo-electrochemical interactions and the practical challenges of real-world battery operation.