Brandon Wood & Ella Maru Studio
Predicting Ion Transport Kinetics at Complex Interfaces for Energy Storage, 2016
640,000 Node-Hours
The most promising high-capacity, solid-state energy storage systems—including next-generation batteries and hydrogen storage materials—rely on fast transport kinetics of ions. Computer simulations play an increasingly visible role in probing ion transport, generally employing idealized models to minimize computational cost and complexity. However, real components contain interfaces between different phases or grains, which can impact ion transport in unexpected and often problematic ways. The chemical and structural disorder at these interfaces is an exceptionally challenging problem to tackle using conventional approaches, instead requiring extensive multiscale simulations capable of spanning broad ranges of time and length scales.
Focusing on solid-state battery electrolytes and metal hydride hydrogen storage materials, this project integrates three sets of multiscale simulation capabilities to predict ion transport kinetics at interfaces. Large-scale quantum simulations are validated using computationally generated spectroscopic data to generate interface models. These models are then used to train dynamics simulations that can span a much larger range of configurations. Finally, the atomic-scale data are interfaced with a microstructure model that can incorporate complex interface arrangements present in real materials.
The multiscale simulations will be used to probe the relationship between physicochemical interface properties and ion transport kinetics, guiding rational engineering strategies for improving performance of advanced materials for grid and vehicular energy storage.
Comments:
"I’ve always been interested in art, and I’m thrilled to contribute to a show that brings together science and art and merges my interests in both.
There is intrinsic beauty in the world around us, even at the smallest of scales. It’s a modern marvel that computers allow us to “see” how atoms and molecules behave during chemical reactions, and it’s gratifying to be able to showcase those same aesthetic patterns and rhythms that I get to study every day as a materials scientist."
- Dr. Brandon C. Wood, Director, Laboratory for Energy Applications for the Future,
Associate Program Lead, Hydrogen & Computational Energy Materials, Quantum Simulations Group Leader, Lawrence Livermore National Laboratory