Reliance on fossil fuels is becoming increasingly recognized as a threat to national security and the climate patterns of the planet. In response to these crises, the U.S. Department of Energy (DOE) has listed the transformation of the energy system of the country as a central goal to achieving its mission of guaranteeing the future prosperity of the nation. In particular, fuel cells and lithium-ion batteries have been emphasized to replace the internal combustion engine in automobiles and already have applications in personal electronics.

The primary barrier remains the optimization of new materials, with current design efforts often relying on intuition-based “guess and check” approaches. In order to avoid these inefficient methods, the project team led by Gregory Voth will utilize the Argonne Leadership Computing Facility’s resources to achieve truly transformative breakthroughs in battery and fuel cell engineering. It is anticipated that computational modeling will be essential to guide experimental efforts.

The leadership class computing resources provided by the INCITE program will be used for the multiscale modeling of charge transport processes in materials relevant to fuel cell and battery technologies. The primary goal of this work is the development of methods that are both systematic across several length scales and predictive for materials design. These efforts carry the potential for significant impact on both chemistry and material science communities through the development of multiscale methods, as well as provide tools for the design of next generation fuel cells and batteries for application to the looming energy crisis.