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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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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗
DOE OSTI2022

Actinides and Correlated Electron Materials

The Actinides and Correlated Electron Materials area of leadership spans Los Alamos National Laboratory competency in actinide materials research dating to the Manhattan Project as articulated in the Integrated Plutonium Science and Research Strategy and competency in strongly correlated electron systems dating back to at least the early 1980s. This area of leadership focuses on the goals of discovering, understanding, and controlling emergent electronic states and predictive performance of actinide materials. They are quintessentially linked by the fact that the physics of actinides—and plutonium in particular—are governed by strong electronic correlations. Not only is the electronic structure of actinides dictated by fine details of electron correlations, but chemical bonding and physical structure are as well. Hence, by addressing the first goal of this leadership area we can significantly accelerate progress on the second goal. To understand such matter requires probing the intertwined spin, charge, orbital, and lattice degrees of freedom with greater precision and developing models that accurately predict the consequences of these coupled degrees of freedom, on multiple length and time scales and including acute reactivity and effects of self-irradiation phenomena in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymeric Membranes for H2S and CO2 Removal from Natural Gas for Hydrogen Production: A Review

Natural gas, an important source of hydrogen, is expected to be crucial in the transition to a hydrogen-based economy. The landscape of the gas processing industry is set to change in the near future with the development of highly acidic sour gas wells. Natural gas purification constitutes a major share of the gas separation membrane market, and the shift to low-quality sour gas wells has been mirrored in the trends of membrane material research. Purification also constitutes the major portion of the cost of natural gas, posing implications for the cost of hydrogen production. This review provides an update on the current state of research regarding polymeric membranes for H2S removal, along with CO2 separation, from natural gas that is used for hydrogen production via steam methane reforming. The challenges of adapting polymeric membranes to ternary H2S/CO2/CH4 separations are discussed in detail. Key polymeric materials are highlighted, and the prospects for their application in H2S removal from natural gas are evaluated. Finally, the growing interest in H2 production from H2S is discussed. Advances in the membrane industry and the emergence of new membrane materials may significantly improve the commercial viability of such processes.

Rao, Shraavya↗
DOE OSTI2025

Advanced Fuels Campaign Execution Plan

The Advanced Fuels Campaign (AFC) Execution Plan details the strategy, mission, scope, and goals—both near-term and long-term—along with the structure and organization of nuclear fuels and materials research, development, and demonstration (RD&D) activities within the Fuel Cycle Technologies (FCT) program. The FCT program, tasked by the U.S. Department of Energy (DOE), employs a science-based approach to advance fuel technologies. This approach integrates theory, experiments, and multi-scale modeling and simulation (M&S) to develop a predictive understanding of fuel fabrication processes and fuel/cladding performance under irradiation, moving beyond traditional empirical methods. The long-term goals of the AFC are guided by the AFC Strategic Plan and align with the DOE Office of Nuclear Energy (NE) Roadmap [1], which outlines a multi-decade vision for demonstrating and qualifying advanced fuel forms to support diverse fuel cycle options. Near-term goals focus on enhancing accident tolerant fuels (ATF) for Light Water Reactors (LWR), a significant challenge that demands balancing immediate objectives with ongoing progress toward advanced reactor missions. Accelerating the traditional fuel qualification process to meet ATF objectives is another critical challenge. A detailed set of 5-year goals, summarized below, has been developed in line with the overarching science-based fuel development approach: • Advanced LWR Fuel Technologies: By 2027, support the development of advanced LWR fuel technologies with improved performance and enhanced accident tolerance. This includes high burnup (HBu), low enriched uranium (LEU)+, coated cladding, and doped fuel, aimed at complementing industry-led significant LWR uprates and plant refurbishments. • Tristructural Isotropic (TRISO) Fuel: Achieve qualification by 2028 and develop improved designs for emerging markets. • Metal Fuel: Achieve qualification by 2028 and develop improved designs for emerging markets. • Molten Salt Fuel: By 2027, deploy a robust program that enables fuel salt qualification technologies needed to support fuel salt research and development (R&D), focusing on emergent needs to derisk fuel salt production and utilization in advanced reactors. • Long-Term ATF: Develop fuel technologies that enable significant power uprates (~50%) in refurbished or new LWRs while optimizing fissile material utilization and waste disposal. The 5-year milestones in the AFC Execution Plan are contingent on an assumed budget. This Execution Plan will be updated annually to reflect actual funding profiles as budget guidance becomes available, ensuring milestones are adjusted accordingly. In summary, the AFC Execution Plan presents a comprehensive strategy to advance nuclear fuel technologies through a science-based approach, addressing both near-term and long-term goals while adapting to funding realities.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High gradient research and facilities at Los Alamos National Laboratory [Slides]

A particle accelerator is a scientific instrument that produces a directional stream of electrically charged particles, usually electrons or protons. The accelerator propels particles to high speeds, close to the speed of light. Historically, accelerators play a crucial role in scientific discovery. Nowadays, accelerators produce particle beams for biomedical and material research, manufacturing, energy technology, and Homeland security.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Functionalizing magnet additive manufacturing with in-situ magnetic field source

Additive manufacturing via 3-D printing technologies have become a frontier in materials research, including its application in the development and recycling of permanent magnets. This work addresses the opportunity to integrate magnetic field sources into 3-D printing process in order to enable printing, alignment of anisotropic permanent magnets or magnetizing of magnetic filler materials, without requiring further processing. Specifically, a nonaxisymmetric electromagnet-type field source architecture was designed, modelled, constructed, installed to a fused filament commercial 3-D printer, and tested. The testing was performed by applying magnetic field while printing composite anisotropic Nd-Fe-B + Sm-Fe-N powders bonded in Nylon12 (65 vol.%) and recycled Sm-Co powder bonded in PLA (15 vol.%). Magnetic characterization indicated that the degree-of-alignment of the magnet powders increased both with alignment field strength (controlled by the electric current applied to the magnetizing system) and the printing temperature. Both coercivity and remanence were found to be strongly dependent on the degree-of-alignment, except for printing performed below but near the Curie temperature of Nd-Fe-B (310 ° C). At applied field of 0.15 kOe, Sm-Co and hybrid Nd-Fe-B/Sm-Fe-N printed samples showed degrees-of-alignment of 83 % and 65 %, respectively. The variations in coercivity were consistent with previous observations in bonded magnet materials. This work verifies that integration of magnetic field sources into 3-D printing processes will result in magnetic alignment of particles while ensuring that other advantages of 3-D printing are retained.

3-D printing↗
DOE OSTI2024

A microscopic perspective on moiré materials

Quantum materials research has experienced a veritable renaissance in the past 6 years, with a surge of experimental reports of nearly every known electronic phase of matter and of several unique and unexpected phases, all found in an emerging class of highly tunable 2D materials, known as moiré materials1,2,3. Here, moiré materials are designed through either the rotational misalignment of identical 2D atomic crystals or the lattice mismatch of dissimilar 2D atomic crystals (Fig. 1). Both these incommensurability conditions cause long-wavelength (~10 nm) interference patterns between the two constituent atomic lattices, forming an enlarged moiré superlattice that generically hosts flat electronic bands, which are highly conducive to correlated, collective phases of matter.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-energy synchrotron X-ray multimodal computed tomography: enabling multiscale materials characterization at NSLS-II

We report the commissioning of a multimodal computed tomography experimental setup at the 28-ID-2 (XPD) beamline of the National Synchrotron Light Source II. This high-energy (>60 keV) resource features a tunable X-ray beam size ranging from several millimetres to a few micrometres and enables comprehensive characterization of high-Z materials—an essential capability for nuclear and advanced materials research. It provides four complementary computed tomography modalities: X-ray absorption, X-ray fluorescence, X-ray diffraction, and pair distribution function tomography. A case study using a custom-made heterogeneous sample demonstrates these abilities to simultaneously capture atomic, elemental, and morphological information. This unique combination of imaging, structural, and chemical sensitive methods provides a holistic approach to study complex materials with amorphous and crystalline systems across multiple length scales.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Static and Fatigue Characterization of Large Composite T-Bolt Connections in Marine Hygrothermal Environments

Fiber-reinforced polymer composites have been highlighted as ideal candidates for structural applications in marine renewable energy devices, such as tidal turbines and wave energy converters. It is well understood that harsh marine environments can cause strength degradation of composite laminates, which has been extensively researched at the coupon scale; however, no research has investigated how this translates into larger-scale composite structures. This paper presents a subcomponent-scale study which investigates the effects of hygrothermal aging and subsequent static and fatigue characterization of thick composite T-bolt connections as part of a large, multilaboratory materials research effort. Of the glass-reinforced epoxy and vinylester-epoxy matrix composites tested, both showed measurable static strength degradation (4–36%) after being hygrothermally aged, even though the composite specimens were only partially saturated with water. Under tension–tension fatigue loading, the epoxy specimens performed very well in their dry states but exhibited significant degradation after hygrothermal aging. In comparison, the vinylester-epoxy specimens had much shorter fatigue lives in their dry states but exhibited no degradation after hygrothermal aging. Overall, this research demonstrates that hygrothermal aging can have significant effects on the ultimate strengths and fatigue lives of even partially saturated thick composite T-bolt connections, indicating that degradation of the outer plies on thick composite laminates can have pronounced effects on the whole structure. It discusses the challenges of building an understanding of the effects of harsh marine environments in large-scale composite structures.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Rapid Cryogenic Electrical Characterization of Materials and Devices Using Gifford-McMahon Cryocoolers

Thin-film heterostructures are necessary building blocks for superconducting and phononic quantum computing devices. Many new generations of quantum hardware demand extensive materials research to optimize performances at cryogenic temperatures (below 10 K). Here, we demonstrate compact cryogenic measurement systems capable of reaching sub-10K temperatures in less than three hours with the ability to measure AC/DC resistance and dielectric properties of thin-film materials. Our platform utilizes Gifford-McMahon (GM) cryocoolers as effective tools for providing high throughput cooling-warming cycles. We successfully used the GM-based measurement systems to measure 1) the superconducting transition temperature for Nb thin films (T c ~7.8 K), and 2) the temperature dependence of the dielectric constant in SiO 2 thin films down to 10 K. The fast electrical characterization feedback will be critical in developing robust materials and components for cryogenic computing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Imaging extended single crystal lattice distortion fields with multi-peak Bragg ptychography

Recent advances in phase-retrieval-based x-ray imaging methods have demonstrated the ability to reconstruct 3D distortion vector fields within a nanocrystal by using coherent diffraction information from multiple crystal Bragg reflections. However, these works do not provide a solution to the challenges encountered in imaging lattice distortions in crystals with significant defect content that result in phase wrapping. Moreover, these methods only apply to isolated crystals smaller than the x-ray illumination, and therefore cannot be used for imaging of distortions in extended crystals. We introduce multi-peak Bragg ptychography which addresses both challenges via an optimization framework that combines stochastic gradient descent and phase unwrapping methods for robust image reconstruction of lattice distortions and defects in extended crystals. Our work uses modern automatic differentiation toolsets so that the method is easy to extend to other settings and easy to implement in high-performance computers. This work is particularly timely given the broad interest in using the increased coherent flux in fourth-generation synchrotrons for innovative material research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Oxygen-Based Anion Redox for Lithium Batteries

The importance of current Li-ion batteries (LIBs) in modern society cannot be overstated. While the energy demands of devices increase, the corresponding enhancements in energy density of battery technologies are highly sought after. Currently, many different battery concepts, such as Li-S and metal-air among many others, have been investigated. However, their practical implementation has mostly been restricted to the prototyping stage. In fact, most of these technologies require rework of existing Li-ion battery manufacturing facilities and will naturally incur resistance to change from industry. For this reason, one specifically attractive technology, anionic redox in transition metal oxides, has gained much attention in the recent years. Its ability to be directly used in already established processes and higher energy density with similar electrolyte formulation make it a key materials research direction for next generation Li-ion batteries. In regular LIBs, the redox active centers are the transition metal cation. In anion redox, both the anion (typically O) and the transition metal cation are utilized as redox centers with enormous implications for increasing energy density. This new material can be highly competitive for replacing the current LIB technologies. However, much is still unknown about its cyding mechanism. Upon activating the O redox couples, most cationic and anionic redox active materials will either evolve O 2 or undergo irreversible structural degradation with associated severe decreases in electrochemical performance. By understanding the transition from full anion redox to partial cationic and anionic redo; we hope readers can gain a deeper understanding of the topic. This Account will focus mainly on the work that was conducted by our group at Argonne National Laboratory. Herein, the phenomenon of cationic and anionic redox in a lithium-ion battery cathode will first be discussed. Our work in resonant inelastic X-ray scattering to investigate the spectroscopic features of O after delithiation has found potential "fingerprint" signals that could likely be used to identify and confirm reversible O redox if corroborated with other techniques. To follow, we will examine our work on Li-O 2 batteries. While our group and the research community have had many significant contributions and improvements to the field of Li-O 2 (such as decreasing overpotential and achieving cyclability in air environment), its practical application is still far from realization. Perhaps our most important contribution to this area is the discovery that Ir deposited on reduced graphene oxide can be used to halt the reduction of O 2 at the LiO 2 oxidation state. This not only significantly decreases the charge overpotential but also presents the important concept of oxidation-state controlled discharge. Subsequently, we will focus on our oxidation state-controlled redox-based charging of oxygen in a pure oxygen redox Li-ion battery. Future implications of this technology will be emphasized.

25 ENERGY STORAGE↗
DOE OSTI2026

Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites

In recent years, hybrid organic−inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas the organic structural units can add extra advantages in terms of stability, rigidity, and processability. Here, we report the design, synthesis, and characterization of two new hybrid materials in which the outstanding photophysical properties originate from the organic structural part. The new compounds, (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , have 2D layered Ruddlesden−Poppertype perovskite structures. These hybrids are blue-white light emitters just like their corresponding pure organic salts, but with much improved emission efficiencies. Optical spectroscopy and density functional theory (DFT) studies confirm that photoemission comes from the trans-stilbene organic cations. The photoluminescence quantum yield (PLQY) values of these new materials are among the highest known, 50.83% and 26.60% for (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , respectively. This is up to a 5-fold increase as compared to the light emission efficiency of the precursor salt C 15 H 16 NCl (PLQY of 10.33%). Alongside their outstanding optical properties, their environmental and thermal stability allow their consideration for potential practical applications such as radiation detection. This work shows that hybrid metal halides can be compositionally and structurally engineered to have highly efficient photoemission originating from the organic components for fast scintillation applications.

Halogens↗
DOE OSTI2021

On the progress of 3D-printed hydrogels for tissue engineering

Additive manufacturing or more commonly known as 3D printing, is currently driving innovations and applications in diverse fields such as prototyping, manufacturing, aerospace, education, and medicine. Recent technological and materials research breakthroughs have enabled 3D bioprinting, where biomaterials and cells are used to create scaffolds and functional living tissues (e.g. skin, cartilage, etc.). This prospective focuses on the classification and applications of hydrogels, and design considerations in their production (i.e. physical and biological parameters). Herein, the materials for 3D printing of hydrogels, such as biopolymers, synthetic polymers, and nanocomposites, are mainly discussed. More importantly, future perspectives on 3D printing hydrogels including new materials, 4D printing, emerging printing technologies, etc. and their importance in biomedical and bioengineering applications are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reviewing computational studies of defect formation and behaviors in carbon fiber structural units

Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials research because of their unique electronic, vibrational, and mechanical properties, leading to a broad range of potential and realized applications. One key application is their role as basic structural units of carbon fiber (CF), a lightweight alternative to steel. In CF, a delicate relationship exists between ultimate material strength and the atomic-scale density of defects contained at the inter- and intra-subunit levels. Computational studies provide insight into the stability of various types of defects that can form in these systems and connect with experimental observables such as bandgap and spectroscopic measurements. Therefore, the literature contains many computational studies that focus on changes induced by defects, including vacancies and Dienes transformations (Stone-Wales and Thrower defects). However, wide-ranging methods and cell sizes have been used, and property-specific information is often lacking. Furthermore, this review summarizes key literature findings, paying particular attention to changes in the electronic, vibrational, and mechanical properties induced by defects in graphitic materials relevant to CF.

36 MATERIALS SCIENCE↗
DOE OSTI2020

NDMAS System and Process Description

The U. S. Department of Energy (DOE) has made a significant investment in research to develop the next generation of reactor technologies as well as to improve the performance and lengthen the life cycle of existing nuclear reactors. Data collected to demonstrate new concepts may also be used in the future to support licensing of these technologies. Provenance of these data must be preserved. The Nuclear Data Management and Analysis System (NDMAS) was established to manage and preserve data collected by fuels and materials research conducted by the high-temperature, gas-cooled reactor program. The scope of NDMAS is expanding to include other nuclear research programs that have the shared need to preserve the provenance of research data. Nuclear research funded by DOE is conducted by Idaho National Laboratory (INL), universities, other national laboratories, foreign research partners, and private companies. This research will generate a large amount of data from a variety of sources over a period of many years. Managing the data generated by the research and development projects presents a significant challenge for retaining data integrity and availability.

+↗
DOE OSTI2020

Microwave Microscopy and Its Applications

Understanding the nanoscale electrodynamic properties of a material at microwave frequencies is of great interest for materials science, condensed matter physics, device engineering, and biology. With specialized probes, sensitive detection electronics, and improved scanning platforms, microwave microscopy has become an important tool for cutting-edge materials research in the past decade. In this article, we review the basic components and data interpretation of microwave imaging and its broad range of applications. In addition to the general-purpose mapping of permittivity and conductivity, microwave microscopy is now exploited to perform quantitative measurements on semiconductor devices, photosensitive materials, ferroelectric domains and domain walls, and acoustic-wave systems. Implementation of the technique in low-temperature and high-magnetic-field chambers has also led to major discoveries in quantum materials with strong correlation and topological order. We conclude the review with an outlook of the ultimate resolution, operation frequency, and future industrial and academic applications of near-field microwave microscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mic-hackathon 2024: hackathon on machine learning for electron and scanning probe microscopy

Microscopy is one of the primary sources of information on materials structure and functionality at the nanometer and atomic scales. The data generated through microscopy is often contained in well-structured datasets, enriched with extensive metadata and sample histories, although not always with the same level of detail or storage format. The broad incorporation of data management plans by major funding agencies ensures the preservation and accessibility of this data. However, deriving insights from these rich datasets remains challenging due to the lack of established code ecosystems, standardized benchmarks, and integration strategies. Correspondingly, the efficiency of data usage is very low, and time expenditures at the analysis stage are enormous. In addition to post-acquisition data analysis, the emergence of application programming interfaces by major microscope manufacturers now creates opportunities for real-time ML-based data analytics to enable automated decision making, and particularly ML-agent controlled real-time microscope operation. Despite these opportunities, there is a significant gap in integrating the ML community with the broader microscopy community, limiting the value that these methods bring to physics and materials discovery and materials optimization. Hackathons address these challenges by fostering collaboration between ML experts and microscopy professionals, encouraging the development of innovative solutions that leverage ML for microscopy and preparing the workforce of the future both for microscopy-intensive domains areas, instrument manufacturers, and ML scientists interested in real world applications for fundamental research, materials optimization, and manufacturing. The hackathon generated benchmark datasets and digital twins of microscopes that further contribute to the development of the field and establish data analysis ecosystems. All the codes can be found at GitHub(https://github.com/KalininGroup/Mic-hackathon-2024-codes-publication/tree/1.0.0.1) and Zenodo (https://zenodo.org/records/15579940).

97 MATHEMATICS AND COMPUTING↗