Integrated Computational System for Electrochemical Device Design and Simulation

Illinois Rocstar LLC proposes to develop and demonstrate the use of an integrated computational environment and infrastructure for electrochemical device design and simulation: ICED. This environment integrates the user's personal computational environment with high performance simulation applications for materials and processes. The current state of the art for electrochemical device design utilizes empirical or highly simplified models, homogeneous materials, and relies heavily on experimentation. ICED will enable device researchers to utilize advanced models implemented in state of the art simulation software, taking advantage of modern compute hardware, providing a truly predictive and exploratory research and design platform. To demonstrate the feasibility of the system, Illinois Rocstar will develop a detailed three-dimensional model for nanomaterial electrode performance, including modeling of the electrode microstructure, electron conduction, and ion transport in the solid and liquid phases. This model will be integrated into a device-scale simulation with existing simplified models of all device components. The model and simulation tool will be validated against experiments conducted by our SBIR partner, Xerion Advanced Battery Corp.