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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2024

An Action Plan for Rail Energy and Emissions Innovation

The Action Plan for Rail Energy and Emissions Innovation proposes actions to reduce and nearly eliminate emissions in the U.S. rail sector, in line with the U.S. economy-wide goal of net-zero greenhouse gas (GHG) emissions by 2050. It also proposes actions to leverage the rail system to reduce emissions from other modes. The national goal of achieving a zero-emission freight system by 2050 draws our attention to the fact that freight transport cannot be addressed simply mode by mode, but it should instead be treated as an interdependent system. This is especially true when pursuing decarbonization. This action plan presents how both rail transport and decarbonization intersect with our national transportation decarbonization blueprint, the decarbonization of the freight system, and national transmission goals. The intended audience of this report is the stakeholders who will advance rail decarbonization in a just and economical way by propelling the suite of actions listed here. This includes government at all levels, rail companies, locomotive manufacturers, labor unions, Amtrak, and more.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

High Energy Physics Network Requirements Review: Final Report, July 2024–December 2024

The world-class research infrastructure at the US Department of Energy (DOE) Office of Science (SC) provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance the core DOE mission in science and technology for its SC program to stimulate rich scientific discoveries and enhance its innovation ecosystem. Research communities gather and flourish around each user facility, bringing together new and enhanced perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by the SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high-performance data, networking, and computing solutions. The ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements review methodology. Between July and December 2024, the Energy Sciences Network (ESnet) and the Office of High Energy Physics (HEP) of the DOE-SC organized an ESnet requirements review of HEP-supported program 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 HEP 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.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Generalizable coordination of large multiscale workflows: challenges and learnings at scale

The advancement of machine learning techniques and the heterogeneous architectures of most current supercomputers are propelling the demand for large multiscale simulations that can automatically and autonomously couple diverse components and map them to relevant resources to solve complex problems at multiple scales. Nevertheless, despite the recent progress in workflow technologies, current capabilities are limited to coupling two scales. In the first-ever demonstration of using three scales of resolution, we present a scalable and generalizable framework that couples pairs of models using machine learning and in situ feedback. We expand upon the massively parallel Multiscale Machine-Learned Modeling Infrastructure (MuMMI), a recent, award-winning workflow, and generalize the framework beyond its original design. We discuss the challenges and learnings in executing a massive multiscale simulation campaign that utilized over 600,000 node hours on Summit and achieved more than 98% GPU occupancy for more than 83% of the time. We present innovations to enable several orders of magnitude scaling, including simultaneously coordinating 24,000 jobs, and managing several TBs of new data per day and over a billion files in total. Finally, we describe the generalizability of our framework and, with an upcoming open-source release, discuss how the presented framework may be used for new applications.

Bhatia, Harsh↗
DOE OSTI2023

Advanced Compact Generation Module with Fish Safe Runner Technology

Hydropower is an important contributor of stable, load-leveling renewable energy to our national grid. Increasingly, the development of new hydropower facilities or the retrofit of existing ones hinges not only on minimizing costs but also environmental impact. In this report, the analysis and testing of a modular and scalable low-head hydropower generation design using Natel Energy’s Restoration Hydro Turbine is described. This design leverages many established industry approaches for compactness and efficiency while simultaneously allowing for safe downstream fish passage through the turbines themselves. This unique approach reduces overall hydropower facility costs and enables a simpler inclusive method of project design and operation. To assess this design, mechanical and fluid computational analyses were used to study and optimize key parameters. Passage tests of important migratory species (salmonids, American eel) were conducted through representative turbines. The unique propeller geometry of the fish-safe Restoration Hydro Turbine was subjected to detailed design and testing using advanced manufacturing composite techniques. Comprehensive module cost models were developed and assessed alongside hydraulic efficiency. The results of this project show promising and economical applications for downstream passage offish through Restoration Hydro Turbine modules.

13 HYDRO ENERGY↗
DOE OSTI2024

Advancing electrochemical impedance analysis through innovations in the distribution of relaxation times method

Electrochemical impedance spectroscopy (EIS) is a key tool across various scientific disciplines, including energy sciences, chemistry, and biology, enabling the analysis of electrochemical systems. However, conventional methods for interpreting EIS data are often complex and model dependent. The distribution of relaxation times (DRT) offers a non-parametric approach that simplifies the interpretation process by providing a timescale interpretation of EIS data. This article provides a comprehensive review of current methods for DRT inversion. Additionally, a survey of practitioners highlights key challenges in the field. Here, the findings underscore the need for standardized DRT analysis and benchmarks, as well as the development of automated analysis tools. These advancements would improve the usability and interpretability of EIS data. Ultimately, implementing these improvements could not only propel the field forward but also expand the application of DRT in scientific research by making it accessible to a broader range of researchers, including those without specialized expertise in programming or statistics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Advances in electrosynthesis for a greener chemical industry

As nations unite to curb anthropogenic greenhouse gas emissions, the decarbonization of the chemical industry has been propelled to the forefront of scientific research. Renewable electricity will play a central role in this effort. In addition to powering chemical plants and allowing for the sustainable production of heat to drive thermocatalytic processes, renewable electricity also provides the chemical industry with opportunities to engage in the sustainability revolution and broadly reduce its environmental footprint through breakthrough innovations in direct electrochemical transformations. The electrification of chemical synthesis—electrosynthesis—is a promising route to promote sustainability without compromising economic competitiveness. Electrosynthesis uses electrons both as an energy source to drive reactions and as a green reagent for chemical reductions and oxidations under ambient conditions. Therefore, it holds tremendous potential (pun intended) to increase selectivity to desired products, open green reaction pathways for challenging transformations (e.g., Birch reduction, epoxidations, coupling reactions), and reduce chemical waste.

08 HYDROGEN↗
DOE OSTI2022

A Review of Scalable Hexagonal Boron Nitride ( h -BN) Synthesis for Present and Future Applications

Hexagonal boron nitride (h-BN) is a layered inorganic synthetic crystal exhibiting high temperature stability and high thermal conductivity. As a ceramic material it has been widely used for thermal management, heat shielding, lubrication, and as a filler material for structural composites. Recent scientific advances in isolating atomically thin monolayers from layered van der Waals crystals to study their unique properties has propelled research interest in mono/few layered h-BN as a wide bandgap insulating support for nanoscale electronics, tunnel barriers, communications, neutron detectors, optics, sensing, novel separations, quantum emission from defects, among others. Realizing these futuristic applications hinges on scalable cost-effective high-quality h-BN synthesis. Here, in this work, the authors review scalable approaches of high-quality mono/multilayer h-BN synthesis, discuss the challenges and opportunities for each method, and contextualize their relevance to emerging applications. Maintaining a stoichiometric balance B:N = 1 as the atoms incorporate into the growing layered crystal and maintaining stacking order between layers during multi-layer synthesis emerge as some of the main challenges for h-BN synthesis and the development of processes to address these aspects can inform and guide the synthesis of other layered materials with more than one constituent element. Finally, the authors contextualize h-BN synthesis efforts along with quality requirements for emerging applications via a technological roadmap.

2D materials↗
DOE OSTI2023

ESnet Requirements Review Program Through the IRI Lens: A Meta-Analysis of Workflow Patterns Across DOE Office of Science Programs (Final Report)

The Department of Energy (DOE) ensures America’s security and prosperity by addressing its energy, environmental, and nuclear challenges through transformative science and technology solutions. The DOE’s Office of Science (SC) delivers groundbreaking scientific discoveries and major scientific tools that transform our understanding of nature and advance the energy, economic, and national security of the United States. The SC’s programs advance DOE mission science across a wide range of disciplines and have developed the research infrastructure needed to remain at the forefront of scientific discovery. The DOE SC’s world-class research infrastructure — exemplified by the 28 SC scientific user facilities — provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. A hallmark of many facilities is the large population of students, postdoctoral researchers, and early-career scientists who contribute as full-fledged users. These facility staff and users collaborate over years to devise new approaches to utilizing the user facility’s core capabilities. The history of the SC user facilities has many examples of wildly inventive researchers challenging operational orthodoxy to pioneer new vistas of discovery; for example, the use of the synchrotron X-ray light sources for study of proteins and other large biological molecules. This continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high performance data, networking, and computing solutions. The DOE SC’s three HPC user facilities and the Energy Sciences Network (ESnet) high-performance research network serve all of the SC’s programs as well as the global research community. Argonne Leadership Computing Facility (ALCF), the National Energy Research Scientific Computing Center (NERSC), and Oak Ridge Leadership Computing Facility (OLCF) conceive, build, and provide access to a range of supercomputing, advanced computing, and large-scale data-infrastructure platforms, while ESnet interconnects DOE SC research infrastructure and enables seamless exchange of scientific data. All four facilities operate testbeds to expand the frontiers of computing and networking research. Together, the ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements reviews (RRs) methodology. In recent years, the research communities around the SC user facilities have begun experimenting with and demanding solutions integrated with HPC and data infrastructure. This rise of integrated-science approaches is documented in many community and high-level government reports. At the dawn of the era of exascale science and the acceleration of artificial intelligence (AI) innovation, there is a broad need for integrated computational, data, and networking solutions. In response to these drivers, DOE has developed a vision for an Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation.

42 ENGINEERING↗
DOE OSTI2024

Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective

Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO2 capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrical control of magnetism by electric field and current-induced torques

The remanent magnetization of ferromagnets has long been studied and used to store binary information. While early magnetic memory designs relied on magnetization switching by locally generated magnetic fields, key insights in condensed matter physics later suggested the possibility of doing it by electrical means instead. In the 1990s, Slonczewski and Berger formulated the concept of current-induced spin torques in magnetic multilayers through which a spin-polarized current generated by a first ferromagnet may be used to switch the magnetization of a second one. This discovery drove the development of spin-transfer-torque magnetic random-access memories (MRAMs). More recent fundamental research revealed other types of current-induced torques named spin-orbit torques (SOTs) and will lead to a new generation of devices including SOT MRAMs and skyrmion-based devices. Parallel to these advances, multiferroics and their magnetoelectric coupling, first investigated experimentally in the 1960s, experienced a renaissance. Dozens of multiferroic compounds with new magnetoelectric coupling mechanisms were discovered and high-quality multiferroic films were synthesized (notably of BiFeO 3 ), also leading to novel device concepts for information and communication technology such as the magnetoelectric spin-orbit (MESO) transistor. The story of the electrical switching of magnetization, which is discussed in this review, is that of a dance between fundamental research (in spintronics, condensed matter physics, and materials science) and technology (MRAMs, MESO transistors, microwave emitters, spin diodes, skyrmion-based devices, components for neuromorphics, etc.). This pas de deux has led to major scientific and technological breakthroughs in recent decades (such as the conceptualization of pure spin currents, the observation of magnetic skyrmions, and the discovery of spin-charge interconversion effects). As a result, this field has not only propelled MRAMs into consumer electronics products but also fueled discoveries in adjacent research areas such as ferroelectrics or magnonics. Here, in this review, recent advances in the control of magnetism by electric fields and by current-induced torques are covered. Fundamental concepts in these two directions are reviewed first, their combination is then discussed, and finally current various families of devices harnessing the electrical control of magnetic properties for various application fields are addressed. The review concludes by giving perspectives in terms of both emerging fundamental physics concepts and new directions in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray-based technologies in emerging fuel cell research

The workshop titled `X-ray-based technologies in emerging fuel cell research', organized by Vivian Stojanoff from Brookhaven National Laboratory (BNL) and Narayanasami Sukumar from Cornell University/Advanced Photon Source-Northeastern Collaborative Access Team, was a notable segment of the National Synchrotron Light Source II and Center for Functional Nanomaterials Users' Meeting held 13–17 May 2024. This one-day event, on 13 May 2024, at BNL in New York, aimed to bring together researchers, beamline scientists, management and developers to propel fuel cell technology forward using model systems inspired by natural photosynthesis and redox enzymes. Furthermore, this summary encapsulates the key discussions, advancements and future implications of the workshop.

Xray↗
DOE OSTI2021

Engineering high-coherence superconducting qubits

Advances in materials science and engineering have played a central role in the development of classical computers and will undoubtedly be critical in propelling the maturation of quantum information technologies. In approaches to quantum computation based on superconducting circuits, as one goes from bulk materials to functional devices, amorphous films and non-equilibrium excitations — electronic and phononic — are introduced, leading to dissipation and fluctuations that limit the computational power of state-of-the-art qubits and processors. In this Review, the major sources of decoherence in superconducting qubits are identified through an exploration of seminal qubit and resonator experiments. The proposed microscopic mechanisms associated with these imperfections are summarized, and directions for future research are discussed. The trade-offs between simple qubit primitives based on a single Josephson tunnel junction and more complex designs that use additional circuit elements, or new junction modalities, to reduce sensitivity to local noise sources are discussed, particularly in the context of materials optimization strategies for each architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Combined Heat Shield and Solar Thermal Propulsion System for an Oberth Maneuver

As humanity continues its exploration of space, many space missions are enabled by increases in speed. Examples include outer planet and dwarf planet exploration missions and missions that travel through our solar system into interstellar space. For many of these applications speeds of >10 astronomical units per year (AU/yr) are desired. A powered gravity assist around the Sun may offer the best option for reaching this goal; however, current heat shields and kick stages are too heavy or generate too little thrust. Solar thermal propulsion overcomes this tradeoff by converting the heat of the Sun into thrust. By tripling the specific impulse relative to chemical propulsion and by enabling a smaller perihelion through active cooling, this approach nearly doubles the escape velocity. Our team has designed and built working solar thermal propulsion prototypes out of materials that can survive 2700 K at a 30 x 30 cm scale. These benchtop-scale demonstrations have thus far validated the simplifying assumptions that underlie our thermal and propulsion models. Despite growing confidence that a full-scale heat shield/heat exchanger can survive an Oberth maneuver, many questions remain regarding the feasibility of long-term cryogenic storage of hydrogen propellant.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2021

The Metaproteomics Initiative: a coordinated approach for propelling the functional characterization of microbiomes

Through connecting genomic and metabolic information, metaproteomics is an essential approach for understanding how microbiomes function in space and time. The international metaproteomics community is delighted to announce the launch of the Metaproteomics Initiative (www.metaproteomics.org), the goal of which is to promote dissemination of metaproteomics fundamentals, advancements, and applications through collaborative networking in microbiome research. The Initiative aims to be the central information hub and open meeting place where newcomers and experts interact to communicate, standardize, and accelerate experimental and bioinformatic methodologies in this field. We invite the entire microbiome community to join and discuss potential synergies at the interfaces with other disciplines, and to collectively promote innovative approaches to gain deeper insights into microbiome functions and dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Hydrogen Fuel Cell Electric Vehicles

A hydrogen fuel cell electric vehicle (FCEV) is two to three times more efficient than a comparable vehicle powered by an internal combustion engine running on gasoline. Because of their efficient operation, FCEVs can travel long distances with less fueling. An FCEV also produces clean tailpipe exhaust, emitting only water vapor and warm air. FCEVs have driving ranges of more than 300 miles per tank of hydrogen. Drivers can fuel their FCEVs in less than five minutes at a dispenser that looks and feels similar to gasoline dispensers except for the high-pressure gaseous connection.1 In addition, FCEVs are propelled by an electric motor, so they are very quiet, have very few moving parts and fewer fluids to change, and have minimal maintenance requirements overall.

ADVANCED PROPULSION SYSTEMS,HYDROGEN↗
DOE OSTI2020

Women in Environmental Science

Despite the prominent role that women have traditionally played in environmental activism and initiatives to promote environmental justice, women’s representation in most environmental science fields remains low. The first environmental laws in the U.S., established in the 60’s and 70’s, were propelled by movements evolved out of male dominated scientific professions, mainly engineering. To this day, environmental fields are still perceived as not open to women. Yet the field being so broad, it offers many opportunities for women scientists to contribute to the advancement of science and technology needed to address the most pressing environmental issues. To this end, the Society for Industrial Microbiology and Biotechonology organized a session at its 2019 General Meeting entitled Women in Environmental Science that showcased the work of women leading efforts in environmental fields. The session was convened by Dr. Gemma Reguera (Michigan State University) and Dr. Arpita Bose (Washington University in St. Louis) and included 4 additional speakers whose work spans basic and applied environmental research yet impacts discovery-driven science, technology development, science policy and communication, in addition to environmental advocacy and stewardship. The talks highlighted the career path of women-led teams whose research and professional activities are contributing to the development of “biobased solutions to DOE mission challenges in energy and environment”.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A view on the current and future impact of research reactors

Full text of publication follows. The current fleet of nuclear research reactors worldwide is nearly 70 years old. These reactors have proven to be extremely valuable tools of nuclear science and engineering with a broad and interdisciplinary impact. To date, research reactors are utilized as tools for understanding the physics, operations, and safety of nuclear fission systems. In addition, they are used as intense sources of radiation in support of irradiation testing and nondestructive examination of materials. As this fleet of reactors ages, an urgent need exists to establish new facilities that can propel the benefit of these reactors into the 21. century. In fact, an opportunity exists to build research reactors based on technology concepts that are being considered for nuclear energy reactors. This may include high temperature gas cooled and/or molten salt based advanced and micro reactor concepts. Such future reactors should be designed to maintain the broad utility of current reactors in research and education. However, modern research reactors can be purposefully designed and instrumented to access neutronic and thermal hydraulic information that would support the development and validation of reactor multi-physics modeling and simulation techniques. In this case, the entire phenomenological paradigm of the reactor may be captured to understand the neutronic multiscale and its impact on operations and safety. Moreover, the generated data can be channeled to drive anticipatory examination of the state of the reactor. In general, a symbiotic relation may be envisioned between the modern research reactor and power reactor fleets, which could facilitate the safe and efficient implementation of clean nuclear energy. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗