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Department of Energy

The mission of the Office of Science, Basic Energy Sciences (BES) program in the Department of Energy (DOE) is to support fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels. BES research provides the foundations for the development of new energy technologies and supports DOE missions in energy, environment, and national security. BES is a key public supporter of the physical sciences  emphasizing fundamental research for the prediction, design, development, and understanding of materials and chemical systems.

The BES portfolio promotes the MGI paradigm shift for Research and Development (R&D) through the support of multidisciplinary teams with integrated expertise in theory, computation, experiment, and data. The goal of these efforts has been to accelerate the design of revolutionary materials and molecules based on theoretical predictions prior to their experimental synthesis. A key element of focus has been the development of fundamentally new algorithms and design principles through stand-alone research codes and integrated software packages. These computational developments address multiple length and time scales for prediction of the functionality of materials and complex chemical systems, and their physical and chemical properties over a lifetime of use. Over the years, BES has contributed to the Materials Innovation Infrastructure (MII) by creating materials data repositories and Computational Materials Sciences (CMS) and Computational Chemical Sciences (CCS) projects. At the heart of the desired MGI paradigm shift lies public access to open data and open-source, community software that can utilize DOE’s High-Performance and Leadership Computing facilities, including petascale and next-generation exascale machines. Success has required extensive and sustained R&D support with the goal of creating validated and verified community codes and databases.

To achieve the ambitious first two goals of the 2021 MGI Strategic Plan, BES continues to support the CMS and CCS projects, which also underpin the Exascale Computing Initiative, as well as data science projects to advance R&D for the chemical and materials sciences. The computational and data science ecosystem is complemented by public data repositories maintained by the Materials Project and the Predictive Integrated Structural Materials Science (PRISMS) Center. The DOE Energy Innovation Hubs for Batteries and Energy Storage (JCESR) and Fuels from Sunlight (LiSA, CHASE, JCAP), as well as several of the Energy Frontier Research Centers, contribute to the discovery and exploration of numerous new materials, chemical reactions, models, tools, and capabilities. This is part of an effective scientific strategy to advance the goals laid out in the MGI Strategic Plan in support of energy-relevant technologies.

BES support of Goals 1 and 2 of the MGI Strategic Plan is highlighted by the designation of the Materials Project as a Public Reusable Research (PuRe) Data Resource. In support of Goal 3 of the MGI Strategic Plan, BES equips the next-generation MGI workforce for the National Laboratories with the integrated, multi-disciplinary education and training needed to succeed. The DOE Office of Science Graduate Student Research (SCGSR) program provides competitive awards for U.S. graduate students to work with hosts at National Laboratories to enhance and accelerate their PhD theses research.

The DOE Office of Energy Efficiency and Renewable Energy (EERE) supports high-impact applied research and technology development for a broad range of energy efficiency and renewable energy applications, where high-performance materials and processes play an important role. MGI-related activities within EERE are supported through the Energy Materials Network (EMN) - a network of precisely-focused consortia aiming to accelerate solutions to the nation’s toughest materials challenges in the energy sector by leveraging the world-class capabilities at the DOE national laboratories to better integrate all phases of R&D, from discovery to scale-up. The EMN consortia are addressing a broad range of energy-specific topics important to the DOE mission.  Some examples include: light-weight materials to improve energy-efficiency in applications such as transportation; precious-metal-free electro-catalysts for clean energy conversion systems such as fuel cells and electrolyzers; next-generation catalytic materials for converting biomass and waste into renewable fuels and chemicals; and materials systems for improving reliability and durability of solar PV modules. Each consortium in the network is set up to facilitate stakeholder access to the national laboratories’ capabilities, tools, and expertise to accelerate the materials development cycle and enable U.S. manufacturers to deliver innovative, made-in-America products in support of environmental justice.

The mission of the Office of Fossil Energy and Carbon Management (FECM) is to minimize the environmental impacts of fossil fuels while working towards net-zero emissions.  FECM supports, through our nation’s laboratories and universities, the continued advancement of science and engineering by providing transformational clean energy technology options for fossil fuel resources. The Office’s programs use research, development, demonstration and deployment approaches to advance technologies to reduce carbon emissions and other environmental impacts of fossil fuel production and use, particularly in the hardest-to-decarbonize applications in the electricity and industrial sectors.  Consistent with the MGI culture, the FECM portfolio is leveraging integrated, multiscale computational and experimental approaches in numerous activities, including the development of engineered materials for carbon capture, metal alloys for extreme environments, catalysts for gas conversion, and engineered-natural material systems relevant to carbon storage and sequestration.

In support of a clean, secure, and affordable U.S. energy future, the DOE Advanced Research Projects Agency- Energy (ARPA-E) catalyzes and accelerates the transformation of scientific discovery into high-impact energy technologies that are too early in development for private-sector investment. Applied materials research plays a key role in many ARPA-E projects; and ARPA-E performers in academia, small and large industries, and national laboratories frequently use the computational tools developed under MGI for advanced materials design and materials data analytics.