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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 505 records · Page 28

Dehydrogenation vs Apparent Hydrogenation: Unraveling the Mechanisms of He and O 2 Plasma Etching on Colloidal Nanocrystal Films

Removing organic ligands from colloidal nanoparticles is critical for fabricating solid-state devices, yet accurately quantifying this removal remains a significant analytical challenge. Here, we establish a robust and accessible method for this quantification by calibrating Raman spectroscopy against precise ion beam analysis (IBA) for nanoparticle assemblies (CNAs) processed by helium (He) and oxygen (O 2 ) plasmas. We demonstrate that the calibration curves are remarkably independent of plasma power and pressure, depending critically only on the choice of feed gas. He plasma induces rapid dehydrogenation and cross-linking, evidenced by a much faster decrease in the C–H Raman signal relative to the actual carbon loss. Conversely, O 2 plasma leads to a surprising “apparent hydrogenation”, where the carbon backbone is removed significantly faster than the C–H signal diminishes. This counterintuitive effect is explained by a serial mechanism of oxidative fragmentation; β-scission cleaves the alkyl chains, and subsequent stabilization steps enrich the remaining film with hydrogen-rich methyl-terminated fragments, while carbon is efficiently removed as volatile CO. This work provides calibrated functions that enable the rapid determination of absolute carbon content in processed CNAs using simple Raman spectroscopy with uncertainties of ∼8% for O 2 and ∼12% for He plasma, offering a vital tool for both process diagnostics and fundamental studies of plasma–matter interactions in colloidal nanocrystal films.

Animal feed↗

Accurate determination of uranium isotope abundances by wavelength modulation spectroscopy in atomic beams

The design and demonstration of an optical analysis system based on wavelength modulation spectroscopy in an atomic beam for uranium isotope abundance determinations is presented. This system probes the uranium 5f 3 6d7s 2 ( 5 L 6 ) → 5f 2 6d 2 7s 2 ( 5 K 5 ) transition at 861.031 nm, which is considered to be the most suitable transition for uranium isotopic analysis. A new laser characterization strategy was developed for the conditions where optimum laser wavelength modulation depth was small compared to the free spectral range (FSR) of etalons. Two capabilities enabled the higher-precision determination of isotope abundances of atomic beams: (1) reduction of low-frequency additive noise, especially the noise caused by black-body radiation and (2) suppression of non-absorption transmission losses. The performance of this system was validated with uranium samples of various isotopic compositions. Further, by comparing the measurements using natural uranium samples between the direct absorption and the wavelength modulation approaches, a 21-fold decrease in uncertainty of the integrated absorbance and a 6.8-fold improvement in the 1-σ precision of the number density were achieved. In addition, by comparing the results using uranium oxide samples, a 6.1-fold decrease in the uncertainty of inferred isotope abundance was obtained. These results demonstrate that the 1f-normalized 2f wavelength modulation spectroscopy (WMS-2f/1f) technique enables higher-precision analysis of atomic beams.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting

Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Temporal Ni K-Edge X-ray Absorption Spectroscopy Study Reveals the Kinetics of the Ni Redox Behavior of the Iron-Nickel Oxide Bimetallic OER Catalyst

Operando X-ray absorption spectroscopy (XAS) can be utilized to probe the phase and structural changes of FeNiOx and similar transition metal oxide electrocatalysts during electrocatalytic reactions. However, capturing the temporal changes occurring in the operando chemistry of electrocatalysts has been little studied. Here, in this work, we successfully capture the time-resolved changes at the Ni K-edge for both the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) regions of an aqueous phase synthesized FeNiO x bimetallic nanoparticle electrocatalyst. During a stepped voltage experiment, the temporal change in the Ni K-edge was observed as the applied voltage was stepped from 0.7 to 0.8 V versus the silver/silver chloride reference electrode, and the change observed is associated with the Ni redox transition from the 2+ to 3+/4+ oxidation state. Individual XAS spectra were obtained in 90 s, and a total of 9 scans post voltage step showed a unique transition from a hydroxide to an oxyhydroxide phase. The shift in absorption edge energy position and the changes in spectral shape for individual scans explain the typically observed broadening of the Ni K-edge XANES spectrum during time-averaged operando XAS, and a kinetic analysis revealed a first-order observed rate constant, |k obs |, of 0.00426 s –1 and a half-life (t 1/2 ) of 163 s. Multivariate curve resolution-alternating least squares analysis followed by linear combination fitting analysis for time-averaged versus time-resolved Ni K-edge changes upon voltage step show distinct differences in estimated contributions from Ni 2+ oxide/hydroxide phases. Detailed EXAFS modeling shows the phase transition from hydroxide to oxyhydroxide on top of the unchanged metallic core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analytical and experimental studies of the steady state combustion mechanism of solid propellants

Our present state of understanding of the steady-state combustion mechanisms of solid propellants is reviewed. Attention is focused principally on heterogeneous propellants. Both experimental and theoretical work is discussed. The recent advances considered include studies of linear pyrolysis of propellant constituents, deflagration of exothermic oxidizers, combustion of oxidizer spheres in gaseous fuels, porous-bed combustion, reactions between gaseous fuel and gaseous oxidizer components, metal combustion, propellant strand burning, rocket motor combustion and microcinematographic experimentation. A theoretical analysis of a model of homogeneous propellant combustion is outlined in detail, with special emphasis placed on surface gasification laws and on flammability limits in nonadiabatic systems. Low pressure, moderate pressure, plateau and high pressure domains of combustion are identified for ammonium perchlorate composite propellants. It is concluded that a better foundation for investigating composite propellant combustion properties is available for ammonium perchlorate than for any other oxidizer. Avenues for potentially fruitful future research are recommended.

M Barrère↗

Production of pulsed atomic oxygen beams via laser vaporization methods

Energetic pulsed atomic oxygen beams were generated by laser-driven evaporation of cryogenically frozen ozone/oxygen films and thin films of indium-tin oxide (ITO). Mass and energy characterization of beams from the ozone/oxygen films were carried out by mass spectrometry. The peak flux, found to occur at 10 eV, is estimated from this data to be 3 x 10(20) m(-2) s(-1). Analysis of the time-of-flight data indicates a number of processes contribute to the formation of the atomic oxygen beam. The absence of metastable states such as the 2p(3) 3s(1) (5S) level of atomic oxygen blown off from ITO films is supported by the failure to observe emission at 777.3 nm from the 2p(3) 3p(1) (5P sub J) levels. Reactive scattering experiments with polymer film targets for atomic oxygen bombardment are planned using a universal crossed molecular beam apparatus.

Brinza, David E.↗

EXPLORING THE STRUCTURE OF GLASS-FORMING LIQUIDS USING HIGH ENERGY X-RAY DIFFRACTION, CONTAINERLESS METHODOLOGY AND STATE-OF-THE-ART MOLECULAR DYNAMICS SIMULATION

High energy X-ray diffraction can be combined with containerless techniques to provide information on the atomic arrangements in glass-forming liquids in stable and metastable regimes. The high incident energies provide bulk diffraction data to high values of scattering vector which enables significantly more robust analysis of the local and medium-range order that influences important physical properties such as viscosity and crystal nucleation. These combined techniques have been applied to a range of oxide liquids. In this contribution we illustrate addition of further dimensions to phase space by controlling the partial pressure of oxygen that permits the study liquids containing iron. The advantages of rapid data acquisition are also demonstrated in a study of tellurite glass-forming systems where a transition from ergodic to non-ergodic regimes in the deeply supercooled liquid is shown. Finally we demonstrate how descriptions of the liquid structure can be developed by combining HEXRD with molecular dynamics simulations.

containerless techniques↗

Validation and Independent Uncertainty Analysis of the MIX-SOL-THERM-003 ICSBEP Benchmark

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was started in 1992 by the United States Department of Energy and later in 1995 became an international project with contributions from 22 countries. The project is now organized by the OECD (Organisation for Economic Co-operation and Development) Nuclear Energy Agency (NEA). In its most recent iteration, the ICSBEP handbook contains over five thousand evaluations of critical, near-critical, and subcritical experiments conducted in facilities all around the world. These benchmarks serve as valuable information for criticality safety engineers who can use them to validate calculation techniques and establish minimum subcritical margins for operations with fissionable materials. The benchmarks in the handbook are categorized by their fissile material composition, material form (oxide, solution, or metal), and fission energy spectra. This is especially useful for those looking for benchmarks similar to a system they are working on to compare methods and identify trends. The ICSBEP Handbook Uncertainty Guide is document outlining recommended practices and methods for determining uncertainties in these benchmarks. Quantifying these uncertainties thoroughly is crucial as it allows a higher degree of confidence that data used from them is valid and relevant. The guide stresses the importance of a thorough and well documented uncertainty analysis when evaluating an experiment. All measured values of a system, whether they be dimensions or material compositions, have a certain amount of uncertainty associated with them and can be analyzed one by one to determine their effects on the system. Many evaluated benchmarks in the handbook present this in detail, however some do not, mostly earlier evaluations performed in the 1990’s and early 2000’s. Recently at Los Alamos National Laboratory (LANL), the Nuclear Criticality Safety Division (NCSD) of LANL has been validating MCNP6.2 ® input files of criticality benchmarks for use by Whisper, a criticality safety code developed at LANL. This effort is also part of the OECD NEA Working Party on International Nuclear Data Evaluation Co-operation (WPEC) Subgroup 45, also known as Validation of Nuclear Data Libraries (VaNDaL). The goal of VaNDaL is to compile a set of validated simulation inputs for use in validating nuclear data and simulation codes. As part of these efforts, one of the benchmarks reviewed was the MIX SOL-THERM-003 ICSBEP benchmark. This paper provides an independent uncertainty analysis of this benchmark experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Core-Level Spectroscopy with Hard and Soft X-rays on Phosphorus-Containing Compounds for Energy Conversion and Storage

The electronic properties of nine solid phosphorus (P)-containing compounds with varying oxidation states and chemical environments, including GaP (–III) , InP (–III) , red-P (0) , H 3 P (III) O 3 , Na 2 H 2 P 2 (IV) O 6 , H 3 P (V) O 4 , KH 2 P (V) O 4 , Na 2 HP (V) O 4 , and InP (V) O 4 , are investigated using X-ray absorption near-edge structure (XANES) spectroscopy in the hard (P K-edge) and soft X-ray regime (P L 2,3 - edge). We find shifts in the absorption-edge positions and correlate them with the ligands surrounding the P atom, likely causing a different core–hole interaction screening for different compounds. Complementing the experimental analysis, ab initio many-body calculations of XANES spectra provide insights into the excitonic nature of the observed spectral features and their impact on the electronic structure of the materials. Furthermore, we report on P K-edge XANES measurements on aqueous phosphorus-containing acids, including H 3 PO 3 , H 3 PO 4 , and their mixtures. At first sight, the spectra of the aqueous acids are similar to those of their solid counterparts. However, close inspection reveals a slight red shift of the absorption edge and the presence of fewer spectral features compared with spectra of the respective solids. Mixtures of aqueous acids display spectral features corresponding to the individual components, indicating the potential for speciation and quantification through fingerprinting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Manipulating high-temperature superconductivity by oxygen doping in Bi2Sr2CaCu2O8+δ thin flakes

Abstract Harnessing the fascinating properties of correlated oxides requires precise control of their carrier density. Compared to other methods, oxygen doping provides an effective and more direct way to tune the electronic properties of correlated oxides. Although several approaches, such as thermal annealing and oxygen migration, have been introduced to change the oxygen content, a continuous and reversible solution that can be integrated with modern electronic technology is much in demand. Here, we report a novel ionic field-effect transistor using solid Gd-doped CeO2 as the gate dielectric, which shows a remarkable carrier-density-tuning ability via electric-field-controlled oxygen concentration at room temperature. In Bi2Sr2CaCu2O8+δ (Bi-2212) thin flakes, we achieve a reversible superconductor–insulator transition by driving oxygen ions in and out of the samples with electric fields, and map out the phase diagram all the way from the insulating regime to the over-doped superconducting regime by continuously changing the oxygen doping level. Scaling analysis indicates that the reversible superconductor–insulator transition for the Bi-2212 thin flakes follows the theoretical description of a two-dimensional quantum phase transition. Our work provides a route for realizing electric-field control of phase transition in correlated oxides. Moreover, the configuration of this type of transistor makes heterostructure/interface engineering possible, thus having the potential to serve as the next-generation all-solid-state field-effect transistor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Device for steam cladding oxidation testing at TREAT

To compare the chemical degradation of conventional zirconium alloy (Zry) cladding to advance silicon carbide (SiC) cladding in a post loss of coolant accident (LOCA) environment, new nuclear testing capabilities are necessary. The Transient Reactor Test (TREAT) Facility at Idaho National Laboratory (INL) has matured its transient fuel testing capabilities since its 2017 restart. The most recent experiment architecture is the Transient Water Irradiation System in TREAT (TWIST), which is designed to support qualification of accident tolerant fuels in light water reactors. INL has designed and analyzed a natural circulation steam flow modification for TWIST to produce prototypic conditions of cladding oxidation. The in-situ device will be electrically heated to drive natural circulation. Moreover, the SiC cladding requires heating above 1700 °C to observe failure, thus internal prototypic nuclear heating with radiation effects will be used. Thermal hydraulic analysis with RELAP5-3D (Reactor Excursion and Leak Analysis Program) estimated steam fluxes greater than 50 mg cm −2 s −1 can be achieved. These fluxes are adequate to test Zry cladding according to draft regulatory guides and to test SiC cladding according to past experiments.

Oxidation↗

Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

Abstract The interactions between uranium and non‐innocent organic species are an essential component of fundamental uranium redox chemistry. However, they have seldom been explored in the context of multidimensional, porous materials. Uranium‐based metal–organic frameworks (MOFs) offer a new angle to study these interactions, as these self‐assembled species stabilize uranium species through immobilization by organic linkers within a crystalline framework, while potentially providing a method for adjusting metal oxidation state through coordination of non‐innocent linkers. We report the synthesis of the MOF NU‐1700 , assembled from U 4+ ‐paddlewheel nodes and catecholate‐based linkers. We propose this highly unusual structure, which contains two U 4+ ions in a paddlewheel built from four linkers—a first among uranium materials—as a result of extensive characterization via powder X‐ray diffraction (PXRD), sorption, transmission electron microscopy (TEM), and thermogravimetric analysis (TGA), in addition to density functional theory (DFT) calculations.

Knapp, Julia G.↗

Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

Abstract The interactions between uranium and non‐innocent organic species are an essential component of fundamental uranium redox chemistry. However, they have seldom been explored in the context of multidimensional, porous materials. Uranium‐based metal–organic frameworks (MOFs) offer a new angle to study these interactions, as these self‐assembled species stabilize uranium species through immobilization by organic linkers within a crystalline framework, while potentially providing a method for adjusting metal oxidation state through coordination of non‐innocent linkers. We report the synthesis of the MOF NU‐1700 , assembled from U 4+ ‐paddlewheel nodes and catecholate‐based linkers. We propose this highly unusual structure, which contains two U 4+ ions in a paddlewheel built from four linkers—a first among uranium materials—as a result of extensive characterization via powder X‐ray diffraction (PXRD), sorption, transmission electron microscopy (TEM), and thermogravimetric analysis (TGA), in addition to density functional theory (DFT) calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Study of Ablation-Flowfield Coupling Relevant to the Orion Heatshield

The coupled interaction between an ablating surface and the surrounding aerothermal environment is studied. An equilibrium ablation model is coupled to the LAURA flowfield solver, which allows the char ablation rate (m-dot(sub c)) to be computed as part of the flowfield solution. The wall temperature (T(sub w)) and pyrolysis ablation rate (m-dot(sub g)) may be specified by the user, obtained from the steady-state ablation approximation, or computed from a a material response code. A 32 species thermochemical nonequilibrium flowfield model is applied, which permits the treatment of C, H, O, N, and Si containing species. Coupled ablation cases relevant to the Orion heatshield are studied. These consist of diffusion-limited oxidation cases with Avcoat as the ablation material. The m-dot(sub c) values predicted from the developed coupled ablation analysis were compared with those obtained from a typical uncoupled ablation analysis. The coupled results were found to be as much as 50% greater than the uncoupled values. This is shown to be a result of the cumulative effect of the two fundamental approximations inherent in the uncoupled analysis.

Johnston, Christopher O.↗

Design Rules for Carboborothermic Reduction Synthesis of High Uranium Density UB 4 –UBC Composites

Uranium borides are promising candidate fuel forms for use in advanced nuclear reactors due to their high thermal conductivity and potential for dual use as both fuel and burnable absorber. In this work, uranium tetraboride () and uranium monoboroncarbide (UBC) composite were synthesized by using industrially scalable carboborothermic reduction method. The final uranium boride phase composition is sensitive to the sample holding crucibles ( and graphite) such that graphite supply excess carbon, promoting the formation of a predominant UBC phase. The high‐temperature in situ synchrotron X‐ray diffraction of pristine –UBC show persistence , UBC, and phases while preoxidized –UBC leads to predominant and formation due to progressive oxidation and boron loss at high temperature. The oxidation behavior was further characterized using thermogravimetric analysis, allowing direct comparison with other potential accident tolerant fuels such as , , UC, and UN. The –UBC shows higher uranium loading than monolithic and demonstrates promising oxidation behavior at high temperature, pointing to its potential as an improved uranium boride‐based fuel form.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

X-ray Diffraction Studies of Single-Crystal Materials for Broad Battery Applications

Single-crystal materials have attracted growing interest in battery research due to their well-defined crystallographic orientation, absence of grain boundaries, and enhanced mechanical and electrochemical stability. This Review provides a comprehensive overview of recent advances in the synthesis, structural evolution, and performance optimization of single-crystal electrodes and solid electrolytes. Particular focus is placed on the application of advanced X-ray diffraction (XRD) techniques, including operando synchrotron diffraction, reciprocal space mapping, and Bragg coherent diffraction imaging, which have enabled in-depth investigations of lattice strain, cation disorder, phase transitions, and defect formation. Representative case studies across Ni-rich layered oxides, spinel-type cathodes, and garnet-based electrolytes are examined to highlight the structural features unique to single crystals. Additionally, the synergistic integration of XRD with machine learning, tomography, and spectroscopy is discussed as a powerful direction for real-time analysis and predictive modeling. Furthermore, these insights provide critical guidance for the rational design of high-performance single-crystal materials in lithium, sodium, and solid-state battery systems.

25 ENERGY STORAGE↗

Protonated Tungsten Bronze (H x WO 3 ) Acts as an Easily Regenerable Reagent for PCET Reactions

In this study, protonated tungsten bronze powder (H x WO 3 ) was synthesized by a microwave heating technique from tungsten(VI) chloride in benzyl alcohol. This material facilitates a proton-coupled electron transfer (PCET) reaction with 2,2,6,6-tetramethyl-1-piperidinyloxyl (TEMPO) in toluene, an aprotic solvent, to form TEMPOH, evidenced by UV–vis analysis of the organic product and X-ray photoelectron spectroscopy (XPS) analysis showing the oxidation of W 5+ to W 6+ in the remaining powder. Then, under illumination in an acidic aqueous solution, the oxidized WO 3 powder reacts photochromically to regenerate H x WO 3 . The regenerated H x WO 3 reagent remains active for further PCET reactions.

Granular materials↗

A charged diatomic triple-bonded U≡N species trapped in C 82 fullerene cages

Actinide diatomic molecules are ideal models to study elusive actinide multiple bonds, but most of these diatomic molecules have so far only been studied in solid inert gas matrices. Herein, we report a charged U≡N diatomic species captured in fullerene cages and stabilized by the U-fullerene coordination interaction. Two diatomic clusterfullerenes, viz. UN@C s (6)-C 82 and UN@C 2 (5)-C 82 , were successfully synthesized and characterized. Crystallographic analysis reveals U-N bond lengths of 1.760(7) and 1.760(20) Å in UN@C s (6)-C 82 and UN@C 2 (5)-C 82 . Moreover, U≡N was found to be immobilized and coordinated to the fullerene cages at 100 K but it rotates inside the cage at 273 K. Quantum-chemical calculations show a (UN) 2+ @(C 82 ) 2- electronic structure with formal +5 oxidation state (f 1 ) of U and unambiguously demonstrate the presence of a U≡N bond in the clusterfullerenes. This study constitutes an approach to stabilize fundamentally important actinide multiply bonded species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗