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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hydrochlorination of Uranium Dioxide in a Molten Salt Mixture - Phase 1: Tube Furnace Cross Flow Experiments

In 2023, Metatomic® Inc., a South Carolina based company, was awarded a Gateway for Advanced Innovation in Nuclear (GAIN) research voucher for a proposed series of experiments aimed at demonstrating the viability of a spent nuclear fuel (SNF) recycling process patented by Met atomic® Inc. For the GAIN voucher, Metatomic® Inc. selected Savannah River National Laboratory (SRNL) as a partner in executing the proposed proof-of-concept experiments. This report outlines the proof-of-concept experiments performed by SRNL for Metatomic® Inc. during Phase 1 (of 2) experimentation. The Phase 1 hydrochlorination experiments consisted of weighing UO2 into alumina crucibles with a eutectic mixture of NaCl and CsCl, heating the uranium/salt mixture to a varied temperature (550, 650, or 750 °C), and flowing anhydrous hydrogen chloride (AHCl) gas across the surface of the uranium-bearing molten salt mixture. The hydrochlorination process conditions were maintained for 4-5 hours and the percent conversion for each batch of UO2 was determined using a suite of analytical characterization techniques. The degree of UO2 conversion was found to be greatest at the highest tested temperature, ultimately achieving 32.9% conversion of UO2 to water soluble uranium-chloro species (e.g., UO2Cl2, UCl4) after exposure to AHCl for 4.25 hours at 750 °C.

Nguyen, Vinh T. [Savannah River National Laborator↗
DOE OSTI2023

A Platform for Atomic Fabrication and In Situ Synthesis in a Scanning Transmission Electron Microscope

Here, the engineering of quantum materials requires the development of tools able to address various synthesis and characterization challenges. These include the establishment and refinement of growth methods, material manipulation, and defect engineering. Atomic-scale modification will be a key enabling factor for engineering quantum materials where desired phenomena are critically determined by atomic structures. Successful use of scanning transmission electron microscopes (STEMs) for atomic scale material manipulation has opened the door for a transformed view of what can be accomplished using electron-beam-based strategies. However, serious obstacles exist on the pathway from possibility to practical reality. One such obstacle is the in situ delivery of atomized material in the STEM to the region of interest for further fabrication processes. Here, progress on this front is presented with a view toward performing synthesis (deposition and growth) processes in a scanning transmission electron microscope in combination with top-down control over the reaction region. An in situ thermal deposition platform is presented, tested, and deposition and growth processes are demonstrated. In particular, it is shown that isolated Sn atoms can be evaporated from a filament and caught on the nearby sample, demonstrating atomized material delivery. This platform is envisioned to facilitate real-time atomic resolution imaging of growth processes and open new pathways toward atomic fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Importance of one- and two-photon transitions in the strong-field dissociation of NO 2+

Employing a coincidence three-dimensional momentum imaging technique, we investigate the ultrafast, intense laser-induced dissociation of a metastable NO 2+ ion beam into N + + O + . Based on the kinetic energy release and angular distributions, measured using both 774-nm and second-order-harmonic 387-nm pulses, we show that the main processes driving dissociation in pulses of about 10 14 W/cm 2 peak intensity are one- and two-photon transitions from the X 2 Σ + ground state to the A 2 Π first-excited state. First-order perturbation theory calculations also corroborate these findings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Atom-by-Atom Direct Writing

Direct-write processes enable the alteration or deposition of materials in a continuous, directable, sequential fashion. Here, in this work, we demonstrate an electron beam direct-write process in an aberration-corrected scanning transmission electron microscope. This process has several fundamental differences from conventional electron-beam-induced deposition techniques, where the electron beam dissociates precursor gases into chemically reactive products that bond to a substrate. Here, we use elemental tin (Sn) as a precursor and employ a different mechanism to facilitate deposition. The atomic-sized electron beam is used to generate chemically reactive point defects at desired locations in a graphene substrate. Temperature control of the sample is used to enable the precursor atoms to migrate across the surface and bond to the defect sites, thereby enabling atom-by-atom direct writing.

36 MATERIALS SCIENCE↗
NASA NTRS2003

High Strength Discontinuously Reinforced Aluminum For Rocket Applications

This study presents results on the development of a new aluminum alloy with very high strength and ductility. Five compositions of Al-Mg-Sc-Gd-Zr alloy were selected for this purpose. These alloys were also reinforced with 15 volume percent silicon-carbide and boron-carbide particles to produce Discontinuously Reinforced Aluminum (DRA) materials. Matrix alloys and DRA were processed using a powder metallurgy process. The helium gas atomization produced very fine powder with cellular-dentritic microstructure. The microstructure of matrix alloys showed fine Al3Sc based precipitate which provides significant strengthening in these alloys. DRA showed uniform distribution of reinforcement in aluminum matrix. DRA materials were tested at -320 F, 75 F in air and 7S F in gaseous hydrogen environments and matrix alloys were tested at 75 F in air. DRA showed high strengths in the range of 89-111 ksi (614-697 MPa) depending on alloy compositions and test environments. Matrix alloys had a good combination of strength, 84-89 ksi (579-621 MPa) and ductility, 4.5-6.5%. The properties of these materials can further be improved by proper control of processing parameters.

Pandey, A. B.↗
NASA NTRS1993

Fundamental rocket injector/spray programs at the Phillips Laboratory

The performance and stability of liquid rocket engines is determined to a large degree by atomization, mixing, and combustion processes. Control over these processes is exerted through the design of the injector. Injectors in liquid rocket engines are called upon to perform many functions. They must first of all mix the propellants to provide suitable performance in the shortest possible length. For main injectors, this is driven by the tradeoff between the combustion chamber performance, stability, efficiency, and its weight and cost. In gas generators and preburners, however, it is also driven by the possibility of damage to downstream components, for example piping and turbine blades. This can occur if unburned fuel and oxidant later react to create hot spots. Weight and cost considerations require that the injector design be simple and lightweight. For reusable engines, the injectors must also be durable and easily maintained. Suitable atomization and mixing must be produced with as small a pressure drop as possible, so that the size and weight of pressure vessels and turbomachinery can be minimized. However, the pressure drop must not be so small as to promote feed system coupled instabilities. Another important function of the injectors is to ensure that the injector face plate and the chamber and nozzle walls are not damaged. Typically this requires reducing the heat transfer to an acceptable level and also keeping unburned oxygen from chemically attacking the walls, particularly in reusable engines. Therefore the mixing distribution is often tailored to be fuel-rich near the walls. Wall heat transfer can become catastrophically damaging in the presence of acoustic instabilities, so the injector must prevent these from occurring at all costs. In addition to acoustic stability (but coupled with it), injectors must also be kinetically stable. That is, the flame itself must maintain ignition in the combustion chamber. This is not typically a problem with main injectors, but can be a consideration in preburners, where the desire to keep turbine inlet temperatures as cool as possible can make it advantageous for the preburners to operate as far from stoichiometry as can be tolerated. For some missions such as single stage to orbit, all of the above requirements must be maintained over a throttleable range, for example 5:1 to 10:1. Finally, the injectors must be ignitable during startup where pressures and temperatures are far from design conditions, and ignition transients must be minimized in order to avoid damage to engine components. In order to satisfy these various constraints, the injector designer must be able to perform design tradeoff studies, and it is important that this be done with minimal time and costs. In fact, it can easily be argued that reducing engine development time and costs is essential to maintaining U.S. competitiveness in space. The Propulsion Directorate of the Phillips Laboratory has invested in a number of programs to advance liquid rocket engine technology, and several of these are directed at improving design tools for liquid rocket injectors. The purpose of the presentation will be to describe some of these latter programs.

Talley, D. G.↗
NASA NTRS2019

Atomic Layer Deposition Josephson Junctions for Cryogenic Circuit Applications

Superconducting-insulating-superconducting (SIS) trilayers have been produced for Josephson Junction fabrication by thermal atomic layer deposition (ALD) processes. The trilayers are composed of alternating layers of Ti0.4N0.6/Al2O3/ Ti0.4N0.6, deposited at 450°C, in a thermal ALD reactor on Al2O3-coated silicon. The conformal nature of the ALD process provides excellent step coverage of superconducting and insulating films. The film thickness of a single ALD cycle being one mono-layer, allows us to precisely control the tunnel-barrier insulator thickness by counting the number of ALD cycles during the insulator deposition step. Tunnel-junctions with critical current 500 A/cm2 are reported. Fabrication of Josephson Junctions and progress toward development of a single-element ALD Superconducting Quantum Interference Device (SQUID) will be discussed

Atomic Layer Definition↗
NASA NTRS1988

Time scales for formation and spreading of velocity shells of pickup ions in the solar wind

This paper discusses the process of assimilation (pickup) by the solar wind of newly ionized atoms and molecules. Generally, the pickup process is considered to evolve in three stages: (1) the initial interaction of newly created ions with the interplanetary magnetic field to form the ring-beam distribution; (2) pitch angle scattering of the ring beam to form a hollow shell; and (3) slower velocity diffusion to form a partially filled-in shell distribution. Using numerical simulations of turbulence such as would occur naturally in the solar wind and such as would be encountered near cometary bow shocks, the processes of shell formation and evolution are studied, and the results are used to estimate the time scales for shell formation and diffusion in several situations of recent observational interest, the interstellar He data obtained by AMPTE and cometary ion pickup distributions obtained by various spacecraft at comets Giacobini-Zinner and Halley.

Gaffey, J. D., Jr.↗
DOE OSTI2022

Direct evidence of the dominant role of multiphoton permanent-dipole transitions in strong-field dissociation of NO 2 +

We study laser-induced dissociation of a metastable NO 2+ ion-beam target into N + +O + , focusing on the prominent contribution by molecules breaking parallel to the polarization at high peak laser intensity (~10 15 W/cm 2 ). Our experimental results and time-dependent Schrödinger equation calculations show that, contrary to commonly held intuition that electronic transitions always prevail, the dominant process underlying this highly aligned dissociation is a multiphoton permanent-dipole transition involving only the electronic ground state and leading to its vibrational continuum. Strong-field permanent-dipole transitions should thus be considered generally, as they may play a significant role in other heteronuclear molecules. Moreover, their role should only grow in importance for longer wavelengths, a trending direction in ultrafast laser studies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Summary of the 5th IAEA technical meeting on fusion data processing, validation and analysis (FDPVA)

The purpose of the 5th International Atomic Energy Agency technical meeting on fusion data processing, validation and analysis (FDPVA) (Ghent University, Ghent, Belgium, 12–15 June 2023) was to provide a platform during which a set of topics relevant to FDPVA were discussed with the view of meeting the needs of next step fusion devices such as ITER. The validation and analysis of experimental data obtained from diagnostics used to characterize fusion plasmas are crucial for a knowledge-based understanding of the physical processes governing the dynamics of these plasmas. This paper presents the recent progress and achievements in the domain of plasma diagnostics data analysis and synthetic diagnostics reported at the meeting, including concept description of new devices; fusion databases; integrated data analysis; inverse problems; uncertainty propagation, verification and validation; probabilistic methods and machine learning. The relevant results underline trends observed in the current major fusion confinement devices.

fusion databases↗
NASA NTRS1991

Inelastic and reactive scattering of hyperthermal atomic oxygen from amorphous carbon

The reaction of hyperthermal oxygen atoms with an amorphous carbon-13 surface was studied using a modified universal crossed molecular beams apparatus. Time-of-flight distributions of inelastically scattered O-atoms and reactively scattered CO-13 and CO2-13 were measured with a rotatable mass spectrometer detector. Two inelastic scattering channels were observed, corresponding to a direct inelastic process in which the scattered O-atoms retain 20 to 30 percent of their initial kinetic energy and to a trapping desorption process whereby O-atoms emerge from the surface at thermal velocities. Reactive scattering data imply the formation of two kinds of CO products, slow products whose translational energies are determined by the surface temperature and hyperthermal (Approx. 3 eV) products with translational energies comprising roughly 30 percent of the total available energy (E sub avl), where E sub avl is the sum of the collision energy and the reaction exothermicity. Angular data show that the hyperthermal CO is scattered preferentially in the specular direction. CO2 product was also observed, but at much lower intensities than CO and with only thermal velocities.

Minton, Timothy K.↗
DOE OSTI2022

Atomic Layer Deposition of Ruthenium Films Using Ruthenium Diketonates and O 2 , H 2 , or N 2 O: The Role of Ruthenium Etching

In this work, the evolution of the surface during the steps that comprise the atomic layer deposition (ALD) of ruthenium films on a nickel substrate using tris(2,2,6,6-tetramethyl-3,5-heptanedionato)ruthenium(III) (Ru(tmhd) 3 ) and molecular oxygen was characterized using a combination of X-ray photoelectron (XPS) and reflection–absorption infrared (RAIRS) spectroscopies. The uptake of the Ru metalorganic precursor was determined to be activated, involving the average loss of two out of the three ligands (and the retention of the third, in molecular form, at the surface–vacuum interface), and self-limited, as required in ALD. The reaction of the resulting layer from that first half of the ALD cycle with O 2 proved to be more complex: in addition to the desired removal of the carbon-containing material, the Ni substrate becomes oxidized, and some Ru is etched away in the form of the volatile RuO 4 gas. By testing different combinations of exposures and temperatures it was determined that Ru film growth was possible, but tuning and optimizing the ALD or atomic layer etching (ALE) process conditions for maximum film growth or removal rate per cycle proved difficult. Replacing O 2 with H 2 was shown not to be viable either, as such an agent can reduce the nickel oxide formed after O 2 treatments (in fact, Ru(tmhd) 3 can do this as well) but not remove the carbonaceous material deposited on the surface by the Ru precursor. The use of N 2 O, on the other hand, showed much promise, being capable of removing most of the surface carbon without affecting the Ru film or the Ni substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Molecular-Level Design of Heterogeneous Chiral Catalysts

A recent major focus of catalyst research has been on improving the selectivity or atom efficiency of catalytic processes. Perhaps the most subtle and difficult form of selectivity to control is enantioselectivity, a catalyst’s ability to preferentially yield one enantiomer of a chiral product. Since two enantiomers are identical in all respects except for their mirror reflection symmetry, both are formed in non-chiral environments at exactly equal rates; only by introducing some type of chiral modification to the system can the rate of formation of one enantiomer be favored over the other. This has been successfully achieved for homogeneous-phase, organometallic catalysts, but the empirical development of heterogeneous-phase analogs has proven elusive. The design of such heterogeneous-phase catalysts would obviate the need for inefficient purification steps to remove the heavy-metal catalysts. The goal of the proposed research by the Chiral Catalysis Group is to understand the interactions of prochiral reactants on chirally modified surfaces that lead to the preferential formation of one enantiomer over the other. There are two general concepts for designing heterogeneous-phase enantioselective catalysts. The first adopts the strategy used in homogeneous phase, by adding a chiral modifier to the surface. This approach, while conceptually simple has challenges associated with modifying an extended surface. The second concept, which is unique to extended surfaces, is the idea of creating surfaces that are themselves naturally chiral. A fundamental understanding of the interactions that control enantioselectivity will enable the Chiral Catalysis Group to develop the concepts necessary to design novel, heterogenous catalytic materials. Enantioselectivity is also central to catalytic processes that underpin the pharmaceutical and agrochemical industries. With funding from the Department of Energy, the Chiral Catalysis Group has played a leading role in developing a fundamental understanding of chiral catalysis and of the adsorbate structures, interactions and kinetic effects that control heterogenous-phase enantioselectivity. The proposed research program is organized conceptually around three types of enantiospecific interactions: interactions with naturally chiral surfaces; those with modified surfaces categorized as chirally templated surfaces; and one-to-one interactions of prochiral molecules with chiral surface modifiers. Our specific goals are to: (1) determine the structures of chiral surfaces, prochiral reactants, chiral products and chiral modifiers; (2) understand the enantiospecific interactions that occur between prochiral reactants and chiral products with chirally modified surfaces; (3) develop methods for detection of enantiospecific surface phenomena; and (4) elucidate enantioselective reaction pathways and the interactions that control them. The range of expertise within the Chiral Catalysis Group includes molecular-scale theory, surface science experiments, state-of-the-art spectroscopic, kinetic and atomic-scale imaging capabilities carried out in vacuum and under more-realistic liquid- and gas-phase environments complemented by catalytic measurements. By fully integrating such a breadth of approaches and extensive expertise, the Chiral Catalysis Group will, for the first time, be able to understand, rationally design and then control active sites for optimal enantioselectivity. In addition to having a significant impact on the field of chiral catalysis, the proposed research program will further our general understanding of the molecular-scale origins of catalytic selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Interplay between disorder, local relaxation, and collective behavior for an ensemble of emitters outside versus inside a cavity

The interplay between collective optical response and molecular static and dynamic disorder is studied using simple effective Hamiltonians for an ensemble of two-level emitters inside and outside a single-mode cavity. We model environmental disorder by randomly modulating the molecular transition frequencies and the coupling between the emitters and the electromagnetic field. We also consider the effects of intermolecular interactions and orientational disorder. We investigate how these effects lead to new features in the steady-state absorption (outside the cavity), transmission spectra (inside the cavity), and the yield of local molecular processes such as a unimolecular reaction. Outside the cavity, the collective behavior is manifested in the linewidth of the steady-state absorption, the emission spectrum, and the local chemical yield. Inside the cavity, however, the collective behavior primarily determines the Rabi splitting. The effects of intermolecular interactions under orientational disorder are also studied. For the most part, for all types of disorder, if we increase disorder, we find a reduction in the collective nature of the molecular response (smaller effective N) and therefore the Rabi splitting contraction occurs with orientational disorder. Furthermore, we find that static disorder is more destructive to collective behavior than dynamic disorder.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Supramolecular Assembly of One-Dimensional Coordination Polymers for Efficient Separation of Xenon and Krypton

Efficient separation and purification of xenon (Xe) from krypton (Kr) represent an industrially crucial but challenging process. While the adsorption-based separation of these atomic gases represents an energy-efficient process, achieving highly selective adsorbents remains a difficult task. Here, we demonstrate a supramolecular assembly of coordination polymers, termed as M(II)-dhbq (M = Mg, Mn, Co, and Zn; dhbq = 2,5-dihydroxy-1,4-benzoquinone), with high-density open metal sites (5.3 nm –3 ) and optimal pore size (5.5 Å), which are able to selectively capture Xe among other chemically inert gases including Kr, Ar, N 2 , and O 2 . Among M(II)-dhbq materials, Mn-dhbq exhibits the highest Xe uptake capacity of 3.1 mmol/g and a Xe/Kr selectivity of 11.2 at 298 K and 1.0 bar, outperforming many state-of-the-art adsorbents reported so far. Remarkably, the adsorption selectivity of Mn-dhbq for Xe/O 2 , Xe/N 2 , and Xe/Ar at ambient conditions reaches as high as 70.0, 139.3, and 64.0, respectively. Direct breakthrough experiments further confirm that all M(II)-dhbq materials can efficiently discriminate Xe atoms from other inert gases. Furthermore, it is revealed from the density functional theory calculations that the strong affinity between Xe and the coordination polymer is mainly attributed to the polarization by open metal sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

In-Situ Atomic-Scale Revelation of Amorphous Metallic Iron Formation during Hydrogen-Driven Reduction of Iron Oxides

The transition to hydrogen as a green reductant in metal production is critical for decarbonizing the metallurgical industry, yet atomic-scale mechanisms governing reduction pathways and phase evolution remain unresolved. Using in-situ environmental transmission electron microscopy, we identify a hidden pathway that reveals dynamic formation of amorphous metallic iron (Fe) during the hydrogen-driven reduction of ferrous oxides of Fe 3 O 4 and FeO. Real-time imaging uncovers three coexisting transformation routes: (i) Fe 3 O 4 → FeO, (ii) Fe 3 O 4 → amorphous Fe, and (iii) FeO → amorphous Fe. The resulting amorphous Fe exhibits fluid-like mobility, enabling its rapid aggregation and crystallization into core-shell nanostructures, with a crystalline core enveloped by an amorphous shell. Complementary ab initio molecular dynamics simulations trace the amorphous Fe formation to interfacial strain at the metal/oxide interfaces, where large lattice mismatches destabilize the metal lattice during initial metallization. This interplay between thermodynamics and kinetics governs phase evolution: thermodynamics favors a self-limiting amorphous Fe overlayer, while rapid oxide reduction kinetics drives amorphous overgrowth. Our findings demonstrate that amorphous intermediates bypass rate-limiting crystalline steps, providing mechanistic insights to optimize H 2 -based processes for sustainable steelmaking. In conclusion, these insights bridge the gap between macroscopic process engineering and atomic-scale dynamics, with broader implications for catalysis and nanostructured material synthesis, where oxide reduction pathways critically shape functional phases and microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pulse shaping in strong-field ionization: Theory and experiments

Intense ultrafast pulses cause dissociative ionization and shaping the pulses may allow control of both electronic and nuclear dynamics that determine ion yields. We report on a combined experimental and theoretical effort to determine how shaped laser pulses affect tunnel ionization, the process that precedes many strong-field phenomena. We carried out experiments on Ar, N 2 , H 2 O, and O 2 using a phase-step function of amplitude 3/4π that is scanned across the spectrum of the pulse. In addition, we changed the amount of chirp in the pulses. Semiclassical as well as fully quantum mechanical time-dependent Schrödinger equation calculations are found to be in excellent agreement with experimental results. We find that precise knowledge of the field parameters in the time and frequency domains is essential to afford reproducible results and quantitative theory and experiment comparisons.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

Superthermal electron processes in the upper atmosphere of Uranus: Aurora and electroglow

Strong ultraviolet emissions from the upper atmosphere of Uranus suggest that both auroral and electroglow phenomena are of significant aeronomical consequences in the structure of the upper atmosphere. Combined modeling and data analysis were performed to determine the effect of electroglow and auroral phenomena on the global heat and atomic hydrogen budgets in the Uranus upper atmosphere. The results indicate that the auroral and electroglow heat sources are not adequate to explain the high exospheric temperature observed at Uranus, but that the atomic hydrogen supplied by these processes is more than sufficient to explain the observations. The various superthermal electron distributions modeled have significantly different efficiencies for the various processes such as UV emission, heating, ionization, and atomic hydrogen production, and produce quite different H2 band spectra. However, additional information on the UV spectra and global parameters is needed before modeling can be used to distinguish between the possible mechanisms for electroglow.

Waite, J. H., Jr.↗