Basic science expands our understanding of the natural world and forms the foundation for future technology. Energy systems that meet our energy security, economic, and environmental objectives require a new generation of materials that may not be naturally available. However, creating these new materials requires a level of understanding of the relationships between structure and function, and across many spatial scales, which is not yet supported by our understanding of the physical world. Basic scientific research is necessary to fill these knowledge gaps and enable creation of new materials with the specific characteristics needed for next-generation energy technology.

In materials science, the current challenge is to understand how nanoscale phenomena translate to properties at the mesoscale and beyond. As systems grow in size from the nanoscale to the mesoscale, properties emerge that could be manipulated to produce desired functionalities in the bulk material. In this way, nanoscale design can result in the creation of radically new materials, with properties and functionalities that expand upon, or fundamentally differ from, those found in nature.

Analogous to inorganic materials, living systems demonstrate properties and functionalities that go beyond the additive functions of their constituent parts. The challenge for systems biology is to understand how particular changes to metabolic pathways—often stemming from small changes at the genome scale—play out at the level of the whole organism or an entire microbial community.

This new energy research agenda is being shaped by dramatic advances in computation. Today’s high-performance computers allow complex real-world phenomena to be studied virtually, including phenomena at the nano- and mesoscale, at very high spatial and temporal fidelity and at a much-accelerated pace. Critically, these tools are giving access to the properties of systems too dangerous to study experimentally, or too costly to develop by trial-and-error.

Taken together, these developments have put science and technology on the threshold of a transformation from observation to control and design of new systems. This paradigm shift is transforming the processes by which new materials and bio-systems are predicted, designed, and created. This revolution represents a convergence of theory, modeling, synthesis, and characterization, and will enable predictive modeling of materials, control of chemistry, and synthetic biology.

This chapter is a survey of how the Department of Energy (DOE) and the Office of Science support energy technology through investment in basic science research and development of complex and unique experimental and computational capabilities. Planning for and development of the capabilities described in this chapter is rooted in both the opportunities presented by basic science and the enabling tools needed by the research community to make the discoveries. The scientific discoveries and capabilities described in this chapter are also critically important for technology development, enabling discoveries that can obviate the technical roadblocks to broader implementation.