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DOE OSTI2024

Basic Energy Sciences Roundtable: Foundational Science to Accelerate Nuclear Energy Innovation

Energy security, availability, and reliability are among the greatest challenges facing the nation and the planet. An abundant potential source of energy resides in the fundamental atomic building blocks of the universe in the form of nuclear fission and fusion reactions. In fact, energy from nuclear fission currently provides the majority of the world’s zero-carbon electricity, and future fusion energy systems offer great promise; carbon-free nuclear energy technologies can be key to the world’s decarbonized energy future. Although contemporary fission systems use well-established technologies to supply safe and efficient baseload power, they could be more fuel efficient and less costly. Moving beyond massive light-water fission reactors to a variety of advanced nuclear systems—which will vary in size and operate in extremes of temperature, corrosivity, and other parameters—will place stringent conditions on materials and chemical systems. New demands will be placed on the coolants and solvents, the materials, and the monitoring tools used in these reactors. Fusion-based nuclear energy will require superior materials to withstand extremely high temperatures, plasma exposure, radiation damage, and implanted gases. The advantages associated with these new fission and fusion technologies will be realized only through continued advancements in the fundamental science underpinning our knowledge of the physics and chemistry of nuclear systems gained via improved experimental and computational methods. In July 2022, the U.S. Department of Energy’s Office of Basic Energy Sciences—in coordination with the Offices of Nuclear Energy, Fusion Energy Sciences, and Advanced Scientific Computing Research—held a virtual roundtable titled “Foundational Science to Accelerate Nuclear Energy Innovation” to discuss the scientific and technical barriers for advanced nuclear energy systems. Five priority research opportunities were identified to address these scientific and technical challenges and to accelerate progress toward the realization of next-generation fusion and fission energy systems. The foundational science gaps inhibiting the advancement of nuclear energy technologies are identified and tackled in five priority research opportunities. These opportunities pave the way to accelerate the development and ultimately the adoption of new nuclear energy systems. They include the fundamental aspects of ion-electron interactions; novel properties of next-generation coolants and solvents; interfacial dynamics, not only in solids, but in other aspects of nuclear reactors; novel operando and in situ monitoring and sensing; and artificial intelligence to accelerate condensed phases discovery. Building on the foundation established by previous Basic Energy Sciences workshops, these opportunities encompass recent advances in fundamental knowledge and focus on the experimental and computational methods needed to resolve major technical challenges for nuclear energy technologies. Through developing fundamental scientific insight as well as pushing the frontiers of modeling complex systems and probing the operation of materials and chemical systems in extreme environments, research motivated by the priorities identified here will further develop the promise, potential, and utilization of nuclear energy for a clean energy future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Offshore Wind Energy Basics: Navigating Offshore Wind Energy Decision-Making Processes [Slides]

This webinar will provide a high-level summary of decision-making processes for siting and permitting, with a focus on the points at which local stakeholders can meaningfully engage in these processes. It will differentiate itself from other offshore wind webinars by presenting information relevant to a national audience (i.e., it will not be state specific) that helps stakeholders to "connect the dots" across agencies and processes. It will provide neutral, fact-based information from NREL staff, as well as from relevant staff at the federal, state, and local levels. This webinar will provide a helpful foundation for webinar #3 in this series, which will highlight opportunities for community engagement in the offshore wind development process more broadly, including but not limited to the regulatory processes covered in this webinar.

17 WIND ENERGY↗

DOE OSTI2023

What is Advanced Nuclear Energy - Basics

Advanced nuclear energy represents a spectrum of new talent, technologies, applications and business models designed around the use of atomic energy generated by nuclear power plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Report on New and Upgraded National User Facilities in Basic Energy Sciences

On December 1, 2023, the Director of the of the Office of Science (SC) charged all the Department of Energy Office of Science Federal Advisory Committees to respond to look toward the scientific horizon and identify what new or upgraded facilities will best serve the SC community needs in the next ten years (2024-2034). This report by the Basic Energy Sciences Advisory Committee (BESAC) assess facilities for the Basic Energy Sciences (BES) program.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2022

Basic Energy Sciences Roundtable: Foundational Science for Carbon Dioxide Removal Technologies (Brochure)

Basic research to identify and understand the fundamental principles governing carbon dioxide removal processes of capture, conversion, and storage is essential for achieving zero carbon emissions by 2050. In March 2022, the Office of Basic Energy Sciences (BES)—in coordination with the US Department of Energy (DOE) technology Offices of Energy Efficiency and Renewable Energy, Fossil Energy and Carbon Management, and Nuclear Energy—held a roundtable titled, “Foundational Science for Carbon Dioxide Removal Technologies,” to discuss the scientific and technical barriers for CO 2 capture, conversion, and storage. Five priority research opportunities were identified to address these scientific and technical challenges and accelerate progress toward the realization of zero carbon emissions. The PROs are as follows: 1) Master Interfacial Processes of CO2 Transport and Reactivity Across Multiple Length and Time Scales; 2) Create Materials that Simultaneously Exhibit Multiple Properties for CO 2 Capture and Release or Conversion; 3) Discover Unconventional Pathways for Energy-Efficient CO 2 Capture, Release, and Conversion; 4) Control Multiphase Interactions Required for CO 2 Conversion into Minerals and Materials; and 5) Achieve Predictive Understanding of Coupled Processes in Complex Subsurface Geologic Systems for Secure Carbon Storage.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Basic Energy Sciences Roundtable: Foundational Science for Carbon-Neutral Hydrogen Technologies

Basic research to identify and understand the fundamental principles governing hydrogen processes is essential for achieving a carbon-neutral, hydrogen-based energy and chemical infrastructure. In August 2021, the Office of Basic Energy Sciences (BES)—in coordination with the US Department of Energy (DOE) technology Offices of Energy Efficiency and Renewable Energy, Fossil Energy and Carbon Management, and Nuclear Energy—held a roundtable titled, “Foundational Science for Carbon-Neutral Hydrogen Technologies,” to discuss the scientific and technical barriers for carbon-neutral hydrogen production, storage, and utilization. Four priority research opportunities (PROs) were identified to address these scientific and technical challenges and accelerate progress toward the realization of energy-efficient, carbon-neutral cycles for hydrogen processes. The PROs are as follows: Discover and Control Materials and Chemical Processes to Revolutionize Electrolysis Systems; Manipulate Hydrogen Interactions to Harness the Full Potential of Hydrogen as a Fuel; Elucidate the Structure, Evolution, and Chemistry of Complex Interfaces for Energy- and Atom-Efficiency; and Understand and Limit Degradation Processes to Enhance the Durability of Hydrogen Systems.

08 HYDROGEN↗

DOE OSTI2022

Basic Energy Sciences Network Requirements Review (Final Report)

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. Between March and September 2022, ESnet and the Office of Basic Energy Sciences (BES) of the DOE SC organized an ESnet requirements review of BES-supported activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the BES program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Basic Energy Sciences Program Update

This brochure describes updates to the BES program in FY 2019, including new awards, strategic planning activities, and recognition of BES Principal Investigators. It also describes select research highlights from the three divisions in BES.

14 SOLAR ENERGY↗

DOE OSTI2021

Basic Energy Sciences Roundtable: Foundational Science for Carbon-Neutral Hydrogen Technologies

The amount of molecular hydrogen used worldwide is enormous; about 70 million metric tons are produced globally every year, with approximately 10 million metric tons produced within the U.S. alone. 1 Hydrogen is used primarily by the industrial sector for oil refining; chemical production, especially for ammonia; steel manufacturing; and transportation fuels. With the recent announcement of the Hydrogen Shot, the first U.S. Department of Energy (DOE) Energy Earthshot, the DOE declared a near-term focus on “accelerating breakthroughs of more abundant, affordable, and reliable clean energy solutions within the decade.” Consequently, there is a compelling need for novel approaches to enable hydrogen processes and technologies that do not emit carbon dioxide (i.e., are carbon-neutral). Innovative hydrogen research and development is required to impact how hydrogen is produced, stored, transported, converted, and used. Although progress has been made over the previous two decades, fundamental research can play a critical role in overcoming the technical hurdles that continue to limit implementation of economically viable systems and processes for carbon-neutral hydrogen technologies.

08 HYDROGEN↗

DOE OSTI2021

A Review of Basic Energy Reconstruction Techniques in Liquid Xenon and Argon Detectors for Dark Matter and Neutrino Physics Using NEST

Detectors based upon the noble elements, especially liquid xenon as well as liquid argon, as both single- and dual-phase types, require reconstruction of the energies of interacting particles, both in the field of direct detection of dark matter (weakly interacting massive particles WIMPs, axions, etc.) and in neutrino physics. Experimentalists, as well as theorists who reanalyze/reinterpret experimental data, have used a few different techniques over the past few decades. In this paper, we review techniques based on solely the primary scintillation channel, the ionization or secondary channel available at non-zero drift electric fields, and combined techniques that include a simple linear combination and weighted averages, with a brief discussion of the application of profile likelihood, maximum likelihood, and machine learning. Comparing results for electron recoils (beta and gamma interactions) and nuclear recoils (primarily from neutrons) from the Noble Element Simulation Technique (NEST) simulation to available data, we confirm that combining all available information generates higher-precision means, lower widths (energy resolution), and more symmetric shapes (approximately Gaussian) especially at keV-scale energies, with the symmetry even greater when thresholding is addressed. Near thresholds, bias from upward fluctuations matters. For MeV-GeV scales, if only one channel is utilized, an ionization-only-based energy scale outperforms scintillation; channel combination remains beneficial. We discuss here what major collaborations use.

argon↗

DOE OSTI2022

Internal erosion, particle transport, and channelization driven by fluid flow

The investigations summarized in this final technical report were accomplished under Department of Energy, Basic Energy Sciences research grant number DE-SC0010274 titled Internal erosion, particle transport, and channelization driven by fluid flow, $196,683 from 07/15/13 to 12/31/17, and $149,999 from 01/01/18 to 12/31/21. The work focused on developing physical models of fluid driven evolution of sediment beds as a result of dissolution and erosion of embedded particles that lead to channelization and fracture networks in porous rock. The grant work has resulted in seven peer reviewed publications, with another one currently under review, all of which are listed at the end of the report. These publications can be freely accessed through a technical library or directly from the publisher for a nominal fee. The main results obtained during the last grant cycle are described in brief in the following.

58 GEOSCIENCES↗

DOE OSTI2025

pi-Extended Porphyrins: The Impact of Aromatic Heterocycles on the Properties of the Largely pi-Extended Structures (Final Report_UNT_SC0016766)

Largely π-extended carbon-rich materials represent fascinating yet challenging frontiers in chemistry and materials science as it offers numerous opportunities in molecular electronics. pi-Extended porphyrins possess unique set of electronic and photophysical properties and are very attractive for a wide range of applications. However, the synthesis and functionalization of pi-extended porphyrins had been very challenging. To explore and expand this intriguing research field, it is essential to develop synthetic tools to make them accessible. Funded by the Department of Energy Basic Energy Science, my laboratory addressed these synthetic challenges by developing concise and versatile methods for pi-extended porphyrins. Significant progress has been made in multiple directions, including fusing Polycyclic Aromatic Hydrocarbons (PAH), aromatic heterocycles, antiaromatic component, and cross-conjugated component to porphyrins as well as push-pull porphyrins. The availability of these methods has made it possible to rationally design and synthesize functionalized pi-extended porphyrins. Unprecedented electronic and photophysical properties have been discovered for these pi-extended porphyrins.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Gas Hydrate Film Growth in Microfluidic Channels for Carbon Dioxide Capture and Sequestration Applications

Gas or clathrate hydrates are a solid, crystalline compound composed of water and guest molecules that typically form at high pressure and low temperature conditions. Carbon dioxide (CO2) hydrates may be involved in several carbon dioxide capture and sequestration (CCS) applications, including CO2 pipeline transportation and CO2 offshore sequestration. Within these applications, the formation mechanism and kinetics must be well understood to manage the CCS processes, either by preventing or promoting hydrate formation. In this work, a high-pressure glass microfluidic reactor is used in tandem with visual microscopy and in-situ Raman spectroscopy to study both the morphological and kinetic behavior of gas hydrate crystals. Subcooling, pressure, and CO2 flow rate are investigated for their impact on the thickening behavior of pure CO2 hydrates, with flow rate being the only parameter to have a significant effect. Visual and Raman spectroscopy evidence show that both a dense hydrate layer and a porous hydrate layer form, and the latter may provide a path for mass transfer to continue hydrate crystallization. A first principles mass transfer model is developed to describe CO2 hydrate crystal thickening at the interface between gas and water. The impacts of gas impurities and channel wettability are also studied. This method is further applied to investigate the conversion of methane hydrate to CO2 hydrate for combined energy recovery and methane hydrate formation. The authors acknowledge the US Department of Energy Basic Energy Science award # DE-SC0022162.

Wadsworth, Lindsey [Colorado School of Mines, Gold↗

NASA NTRS2001

Technology Being Developed at Lawrence Berkeley National Laboratory: Ultra-Low- Emission Combustion Technologies for Heat and Power Generation

The Combustion Technologies Group at Lawrence Berkeley National Laboratory has developed simple, low-cost, yet robust combustion technologies that may change the fundamental design concept of burners for boilers and furnaces, and injectors for gas turbine combustors. The new technologies utilize lean premixed combustion and could bring about significant pollution reductions from commercial and industrial combustion processes and may also improve efficiency. The technologies are spinoffs of two fundamental research projects: An inner-ring burner insert for lean flame stabilization developed for NASA- sponsored reduced-gravity combustion experiments. A low-swirl burner developed for Department of Energy Basic Energy Sciences research on turbulent combustion.

Cheng, Robert K.↗

DOE OSTI2020

Cobalt-Group 13 Complexes Catalyze CO 2 Hydrogenation via a Co(-I)/Co(I) Redox Cycle

The Co(-I) dihydrogen complexes, [(η 2 -H 2 )CoML]-, where ML is the group 13 metalloligand, N(o-(NCH 2 PiPr 2 )C 6 H 4 ) 3 M, and M is Al, Ga, or In, were previously reported ( J. Am. Chem. Soc. 2017, 139, 6570-6573). In this work, the related Co(-I) end-on dinitrogen adducts, [(N 2 )CoML]-, were isolated and investigated as precatalysts for CO 2 hydrogenation. The Co–Ga catalyst was highly active, achieving 19,200 formate turnovers with an initial turnover frequency of 27,000 h –1 under 34 atm of 1:1 CO 2 /H 2 and using Verkade’s proazaphosphatrane as a base at ambient temperature. The Co–Al catalyst was moderately active, while the Co–In complex was inactive. Hence, tuning the group 13 ion greatly influences the catalytic activity at the Co site. To elucidate the role of the group 13 support, experimental and theoretical mechanistic studies of the Co–Ga and Co–Al catalysts were conducted. The Co(-I) H 2 species are potent hydride donors with estimated thermodynamic hydricities (ΔG° H– ) of 32.0(1) and 37.4(1) kcal/mol in CH 3 CN for M = Al and Ga, respectively. By acting as masked Co(I) dihydrides, the Co(-I) H 2 species operate via an unusual Co(-I)/Co(I) redox cycle. After hydride transfer to CO 2 , the resulting intermediate is the Co(I) hydride complex, HCoML, which was independently synthesized and structurally characterized for M = Al and Ga. The Gibbs free energy for H 2 binding, ΔG° bind (1 atm), to generate (η 2 -H 2 )HCoML was slightly more favorable for HCoGaL (-4.2(1) kcal/mol) than for HCoAlL (-2.7(1) kcal/mol). In the subsequent step, the deprotonation reaction to regenerate the initial catalyst was much more favorable for (η 2 -H 2 )HCoGaL (pK a of 31.4, CH 3 CN) than for (η 2 -H 2 )HCoAlL (pK a of 34.3). Finally, the straightforward substitution of Al with Ga perturbs the energy profile of the catalytic reaction (|ΔΔG° H– | = 5.4 kcal/mol, |ΔΔG° bind | = 1.5 kcal/mol, and |ΔΔG° K a | = 4.0 kcal/mol) and thus provides a thermodynamic rationale for the higher catalytic efficiency of Co–Ga over Co–Al.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Conservation in the energy industry

The basic energy supply and utilization problems faced by the United States were described. Actions which might alleviate the domestic shortfall of petroleum and natural gas are described, analyzed and overall impacts are assessed. Specific actions included are coal gasification, in situ shale oil production, improved oil and gas recovery, importation of liquid natural gas and deregulation of natural gas prices. These actions are weighed against each other as alternate techniques of alleviating or overcoming existing shortfalls.

Source record↗

DOE OSTI2020

Mediated Fuel Cells: Soluble Redox Mediators and their Applications to Electrochemical Reduction of O2 and Oxidation of H2, Alcohols, Biomass, and Complex Fuels

Mediated fuel cells are electrochemical devices that produce power in a manner similar to that of conventional proton exchange membrane fuel cells (PEMFCs). They differ from PEMFCs in their use of redox mediators dissolved in liquid electrolyte to conduct oxidation of the fuel or reduction of the oxidant, typically O2, in bulk solution. The mediators transport electrons (and often protons) between the electrode and the catalysts or chemical reagents in solution. This strategy can help overcome many of the challenges associated with conventional fuel cells, including managing complex multi-phase reactions (as in O2 reduction) or the use of challenging or heterogeneous fuels, such as hydrocarbons, polyols and biomass. Mediators are also commonly used in enzymatic fuel cells, where direct electron transfer from the electrode to the enzymatic active site can be slow. This review provides a comprehensive survey of historical and recent mediated fuel cell efforts, including applications using chemical and enzymatic catalysts. Our research on in this field has been exploring a number of different topics and has been supported different funding sources: the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (molecular mediators for catalytic oxygen reduction); the Great Lakes Bioenergy Research Center, DOE Office of Science DE-SC0018409 (research on biomass-based fuels; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Catalysis Program, DE-FG02-05ER15690 (copper-catalyzed oxidation reactions); and the NIH NIGMS, R01 GM100143 and R35 GM134929 (use of molecular mediators for organic chemical synthesis).

Anson, Colin W.↗

DOE OSTI2020

Systematically localizable operators for quantum simulations of quantum field theories

Correlations and measures of entanglement in ground-state wave functions of relativistic quantum field theories are spatially localized over length scales set by the mass of the field. We utilize this localization to design digital quantum circuits for preparing the ground states of lattice scalar quantum field theories. Controlled rotations that are exponentially localized in their position-space extent are found to provide exponentially convergent wave function fidelity. These angles scale with the correlation between sites and the classical two-point correlation function, as opposed to the more localized mutual information or the hyperlocalized (1×1)-site negativity. We anticipate that further investigations will uncover quantum circuit designs with controlled rotations dictated by the measures of entanglement. This work is expected to impact quantum simulations of systems of importance to nuclear physics, high-energy physics, and basic energy sciences research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗