Description: 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.

Benefits: This system will be generally applicable to a variety of battery structures and materials, will predict performance for classes of batteries, and will define guidelines for battery design optimization for NASA and industrial use. It is understood that general construction and potentially some government and industrial users of the system may not have the computational skills needed to operate, maintain, and interpret the results from the system. For these users we will provide contract-based engineering services along with a purchased, fielded system, and/or will contract directly to perform analyses for clients using our internal computational resources and staff.

The product described in this proposal will be an integrated computational environment and infrastructure for electrochemical device design and simulation: ICED. The basic system with simple models will be released cost-free to all government, industry, and academic users to generate interest in use of the system. Licensable modules will be produced during Phase II, based on advanced simulation techniques and target applications, that will be licensed to industrial users for fee and to academic institutions for a reduced fee. The developed formulations and techniques will have broad commercial application in the battery device design industry, and thus we anticipate significant interest in ICED, building from the free simple-model version to multiple advanced licensable modules. NASA and other US government agencies will have access to the entire ICED suite under the SBIR intellectual property rules.