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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantifying fission gas adsorption onto natural clinoptilolite in the presence of environmental air and water

Adsorption of noble gas fission products onto naturally occurring minerals is of interest for its potential to retain or retard emissions from nuclear fuel reprocessing operations or underground nuclear explosions. However, experimental studies of trace noble gas adsorption in the presence of air and water have largely focused on synthetic materials, such as activated carbon or metal-organic frameworks. Here, in this study, adsorption of Kr and Xe onto the naturally occurring zeolitic mineral clinoptilolite is studied in the presence of nitrogen and water. By varying the composition of the gas phase and monitoring the change in the combined adsorbate mass, the adsorbed concentration of noble gas is calculated gravimetrically. For dry clinoptilolite, the concentration of adsorbed Kr and Xe is linearly correlated with noble gas pressure and Henry's Law appears satisfactory, despite the presence of nitrogen at atmospheric pressures. However, the presence of water significantly reduces the adsorbed concentration of both Kr and Xe, which is typical in nanoporous sorbents. Here, an empirical bivariate model is presented, combining the Henry's Law adsorption model for a dry adsorbent with the exponential reduction in the presence of water, as reported by Lungu and Underhill in 1999. This model provides a means to estimate the adsorbate concentration at the trace partial pressures and higher water contents relevant to field-scale modeling of fission gas transport through the vadose zone.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Multivariable pseudospectrum in C $\ast$ -algebras

Here we look at various forms of spectrum and associated pseudospectrum that can be defined for noncommuting d-tuples of Hermitian elements of a C $\ast$ -algebra. In particular, we focus on the forms of multivariable pseudospectra that are finding applications in physics. The emphasis is on theoretical calculations of examples, in particular for noncommuting pairs and triple of operators on infinite dimensional Hilbert space. In particular, we look at the universal pair of projections in a C $\ast$ -algebra, the usual position and momentum operators, and triples of tridiagonal operators. We prove a relation between the quadratic pseudospectrum and Clifford pseudospectra, as well as results about how symmetries in a tuple of operators can lead to a symmetry in the various pseudospectra.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

In situ observation of irradiation-induced enhancement to the desorption pressure of zirconium hydride in a nuclear reactor

We quantify the effect of a nuclear-reactor environment on the hydrogen isotope equilibrium vapor pressure over pure zirconium and zirconium hydride. A vacuum-sealed capsule containing a zirconium foil with 6 atom% deuterium was irradiated at a neutron flux of ~10 14 cm -2 s -1 at the University of Missouri Research Reactor (MURR). The internal stainless-steel (SS) sample holder acted as the heat source via gamma absorption. To measure low desorption pressures in a high-flux environment, we developed a method to transduce pressure from the measured sample temperature during irradiation, calibrating with known deuterium pressures in unirradiated capsules at various heating powers using an internal filament-heated system designed to mimic irradiation-induced heating. Our temperature-pressure transduction method operates similarly to a Pirani or thermocouple pressure gauge. The in-reactor measurements revealed a roughly 4-fold enhancement in desorption pressure after only 6 h of irradiation (~2 × 10 18 cm -2 neutron fluence) compared to thermal desorption in control experiments, indicating a nonthermal contribution from neutron irradiation. The slower temperature/pressure stabilization rate in the reactor suggests that desorption pressure enhancement increases with neutron fluence. Further, this enhancement signifies increased solubility of hydrogen isotopes in zirconium during irradiation. We propose that high-energy neutron collisions with hydrogen isotopes in hydrides lead to their decomposition at lower temperatures, supersaturating the surrounding αZr lattice and resulting in higher desorption pressure, which continues to rise as more hydrides dissolve with increasing neutron fluence.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Effect of high scandium doping in barium zirconate on nickel diffusion and performance of proton-conducting solid oxide electrolyzer cells

Proton-conducting solid oxide electrolyzer cells (p-SOECs) are emerging but promising technologies for hydrogen production. However, due to the lack of a robust electrolyte, p-SOECs struggle simultaneously to display high performance, Faradaic efficiency, and durability. Motivated by its high proton concentrations and stability as a barium zirconate, we have investigated BaZr 0.6 Sc 0.4 O 3-δ (BZSc40) as a potential next-generation p-SOEC electrolyte. Here, we found elevated levels of NiO diffusion through BZSc40 electrolytes during high-temperature sintering, attributed to the large oxygen vacancy concentrations present in BZSc40, as revealed by first-principle computational results. Controlling NiO diffusion is critical, as it can facilitate densification and grain size growth, but it may also detrimentally impact performance by causing electronic leakage. By optimizing sintering temperature when fabricating BZSc40 cells, we successfully controlled NiO diffusion, achieving sufficient electrolyte densification along with high performance and Faradaic efficiency. BZSc40 cells reached −0.99 A/cm 2 at 1.3 V and 600 °C and exhibited enhanced durability with a 3.37 mV/kh degradation rate at −0.8 A/cm 2 over a 200-h testing period. BZSc40 electrolytes demonstrated superior performance over BaZr 0.8 Y 0.2 O 3-δ (BZY20). In addition to elevated current densities and grain sizes, BZSc40 cells achieved Faradaic efficiencies of 76 % compared to 54 % for BZY20 at −0.2 A/cm 2 and 600 °C. This work lays the foundation for BZSc40 as a potential electrolyte due to its advantages over BZY20 while demonstrating the significance of controlling NiO diffusion when fabricating p-SOECs.

Electrolyzer↗
DOE OSTI2025

Emulation of radiation transport in 3D stochastic media using 1D planar Monte Carlo stochastic media radiation transport algorithms

A subset of stochastic media radiation transport problems involves those in which radiation is incident on a thin slab of stochastic material. Particle tracking in 3D for such problems is expensive, and 1D planar models lack accuracy because they only allow the material to change in one dimension. Therefore, we propose dimensional emulation, which through a slight modification allows existing 1D planar geometry stochastic media radiation transport models to reproduce results from the equivalent 3D models by allowing the material to change in all three dimensions, reproducing the fidelity of the 3D model for the low computational cost of the 1D planar model. In this work, we apply dimensional emulation to three Monte Carlo stochastic media radiation transport models: Chord Length Sampling (CLS), the Local Realization Preserving method (LRP), and a variant of Conditional Point Sampling (CoPS). For a common Markovian benchmark set, the 3D emulation variants of these algorithms are numerically verified to reproduce the results of the 3D variants within statistics while running 1.3 to 2 times faster in the implementation within Sandia National Laboratories open-source research code PlaybookMC. The 3D emulation variants are also shown to yield a 72%–92% reduction in error for the thin slab problems in comparison to the 1D benchmark. As a result, the 3D emulation variant of CLS and CoPS-1 are shown to reproduce 3D CLS results that were used to approximate results for a 3D spherical inclusion geometry benchmark set.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

The MUSE beamline calorimeter

The MUon Scattering Experiment (MUSE) was motivated by the proton radius puzzle arising from the discrepancy between muonic hydrogen spectroscopy and electron–proton measurements. The MUSE physics goals also include testing lepton universality, precisely measuring two-photon exchange contribution, and testing radiative corrections. MUSE addresses these physics goals through simultaneous measurement of high precision cross sections for electron–proton and muon–proton scattering using a mixed-species beam. The experiment will run at both positive and negative beam polarities. Measuring precise cross sections requires understanding both the incident beam energy and the radiative corrections. For this purpose, a lead-glass calorimeter was installed at the end of the beam line in the MUSE detector system. Here, in this article, we discuss the detector specifications, calibration and performance. We demonstrate that the detector performance is well reproduced by simulation, and meets experimental requirements.

Calorimeter↗
DOE OSTI2025

Modeling and Characterizing the electron backscatter in a cylindrical anode-based distributed X-ray source

Upcoming advancements in computed tomography architectures warrants the investigation of new X-ray source designs and the impacts that electron backscatter can have on these designs. One such design being investigated is a distributed, cylindrical anode-based X-ray source. For such a distributed X-ray source, we developed a modeling pipeline for simulating electron optics and transport to characterize the quality of the primary X-ray beam and the electron backscatter behavior. We report our results on the energy distributions of the bremsstrahlung spectra; electron backscatter ratio; and spatial, temporal, and energy distributions of backscattered electrons that return to the anode.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2025

The SHMS 11 GeV/c spectrometer in Hall C at Jefferson Lab

The Super High Momentum Spectrometer (SHMS) has been built for Hall C at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). With a momentum capability reaching 11 GeV/ c , the SHMS provides measurements of charged particles produced in electron-scattering experiments using the maximum available beam energy from the upgraded Jefferson Lab accelerator. The SHMS is an ion-optics magnetic spectrometer comprised of a series of new superconducting magnets which transport charged particles through an array of triggering, tracking, and particle-identification detectors that measure momentum, energy, angle and position in order to allow kinematic reconstruction of the events back to their origin at the scattering target. The detector system is protected from background radiation by a sophisticated shielding enclosure. The entire spectrometer is mounted on a rotating support structure which permits measurements to be taken with a large acceptance over laboratory scattering angles from 5.5° to 40°, thus allowing a wide range of low cross-section experiments to be conducted. Finally, these experiments complement and extend the previous Hall C research program to higher energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Capturing the Page curve and entanglement dynamics of black holes in quantum computers

Quantum computers are emerging technologies expected to become important tools for exploring various aspects of fundamental physics in the future. Therefore, we pose the question of whether quantum computers can help us to study the Page curve and the black hole information dynamics, which has been a key focus in fundamental physics. In this regard, we rigorously examine the qubit transport model, a toy qubit model of black hole evaporation on IBM’s superconducting quantum computers, to shed light on this question. Specifically, we implement the quantum simulation of the scrambling dynamics in black holes using an efficient random unitary circuit. Furthermore, we employ the swap-based many-body interference protocol and the randomized measurement protocol to measure the entanglement entropy of Hawking radiation qubits in this model. Finally, by incorporating quantum error mitigation techniques into our challenging implementation of entanglement entropy measurement protocols on the IBM quantum hardware, we accurately determine the Rényi entropy in the qubit transport model, thus showcasing the utility of quantum computers for future investigations of complex quantum systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Transverse orbital angular momentum in the proton

Using the equations of motion of QCD and Lorentz invariance relations, we show a new, more direct way of obtaining the decomposition of the proton's quark transverse angular momentum into its spin and orbital components. The new decomposition can be understood as a twist-three relation, with the quark transverse spin described by the parton distribution g T . We find that the orbital component can be expressed in terms of a moment in the quark transverse momentum, k T , of the generalized transverse momentum-dependent distribution F 12 , or alternatively in terms of the twist-three generalized parton distributions H 2T and $\tilde{E}$ 2T .

Lorentz invariance relations↗
DOE OSTI2025

Sustainable, degradable and malleable low-dielectric-constant thermosets derived from biomass for recyclable green electronics

In view of their excellent thermal and chemical resistance, favorable adhesion properties, high tensile strength, and other advantages, epoxy thermosets have numerous industrial applications such as coating, adhesive, and composite material production. However, bisphenol A (BPA)-based resins, which account for a significant fraction of the above thermosets, adversely affect human health by interfering with the normal functioning of the endocrine system and cannot be easily decomposed and recycled. Herein, degradable and sustainable bio-based epoxy thermosets with crosslinked network structures are prepared by the epoxidation of isosorbide with epichlorohydrin and the curing of the produced isosorbide diglycidyl ether (ISDGE) with cyclic lactones through a cationic ring-opening reaction. The ISDGE thermosets fully decompose into soluble and recyclable products under mildly basic conditions within three days, which is ascribed to the presence of ester moieties within the polymer network structure. Compared to a representative BPA-based epoxy, ISDGE-based thermosets exhibit lower dielectric constants and are more flexible. Moreover, the glass fibers in ISDGE-based prepregs can be fully recovered after on-demand degradation. Furthermore, our work provides promising eco-friendly alternatives to conventional epoxy thermosets and paves the way for the reduction of plastic waste generation and the development of recyclable green electronics.

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

Czochralski Growth and Characterization of a Compositionally Complex Rare Earth Aluminum Garnet Scintillator: (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce

Compositionally complex oxides have garnered increasing interest for their enhanced phase stability and tunable functional properties, yet their development as bulk single crystal scintillators remains limited. Herein, we report the Czochralski growth and characterization of (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce (GYTLAG), a compositionally complex garnet incorporating four dodecahedrally coordinated principal rare earth elements. The garnet phase was confirmed by powder and single crystal X-ray diffraction, and macroscopic defects are described. X-ray absorption near-edge structure measurements confirm the 3+ oxidation state of all rare earths and support their occupation of the same crystallographic site; white line intensity variations correlate with the anticipated segregation behavior. Elemental segregation is quantified by SEM/EDS and ICP-OES, and a linear trend was established between the segregation coefficient and the difference between each rare earth’s ionic radius (r) and the average ionic radius (AIR) of the dodecahedral site. This trend offers a predictive framework for compositional control in future REAG crystals grown by the Czochralski method. Photoluminescence and radioluminescence measurements reveal both Ce 3+ and Tb 3+ emission. Scintillation pulses exhibit four-component decay with dominant ~230 µs and ~1.2 ms components, and the light yield is estimated to be up to 43,000 ph/MeV under 137Cs γ-ray excitation. GYTLAG also demonstrates a strong radioluminescence efficiency and 50% lower afterglow at 20 ms compared to a LuAG:Ce reference, underscoring its promise for scintillator applications.

Compositionally complex oxide, high entropy oxide,↗
DOE OSTI2025

Effects of the Inverse Trans-Influence in a Berkelium(III) Phosphine Oxide Complex

An example of a 249 Bk 3+ phosphine oxide complex has been prepared to examine and quantify the effects of the inverse trans-influence (ITI) on a late actinide complex. This has been accomplished through a comparison of cis and trans Bk-ligand bonds in the meridional berkelium(III) complex, BkBr 3 (OPCy 3 ) 3 (OPCy 3 = tricyclohexylphosphine oxide). A detailed bond metric analysis was completed that includes the shortest published distance for a Bk 3+ −O bond, attributed to the smaller coordination number of Bk 3+ of six in mer-BkBr 3 (OPCy 3 ) 3 . ITI calculations of the trans Bk 3+ −O bond provide an ITI value (98.5(2)%) comparable to that of mer-AmBr 3 (OPCy 3 ) 3 (98.2(2)%) and indicate a small 5f orbital contribution to bonding. This effect is discussed in the context of the isomorphous lanthanide(III) series where the ITI is calculated to be higher for mer-BkBr 3 (OPCy 3 ) 3 than in most Ln 3+ analogues.

Actinides↗
DOE OSTI2025

Crystalline Organic Compounds as Effective Nuclei in Contact Efflorescence of Ammonium Sulfate

Contact nucleation is believed to play a role in liquid-to-solid phase transitions in the atmosphere including ice nucleation and salt efflorescence. Here, for this work, contact efflorescence of optically levitated ammonium sulfate droplets by collisions with organic particles is probed using a long working-distance optical trap. Two highly viscous water-soluble organic compounds (d-(+)-raffinose and citric acid), and two insoluble highly surface-active organic compounds (stearic acid and cis-pinonic acid) were probed for their ability to induce efflorescence upon contact. While three of the organics showed minimal effectiveness as contact nuclei, cis-pinonic acid showed a remarkable ability to initiate contact efflorescence of ammonium sulfate, occurring near ammonium sulfate’s deliquescence relative humidity. Further analysis of cis-pinonic acid using bright-field microscopy in an electrodynamic balance provided evidence that the cis-pinonic acid particles are crystalline under the laboratory conditions. We suggest that the close lattice match between crystalline ammonium sulfate and crystalline cis-pinonic acid may account for the observed effectiveness in initiating contact efflorescence of ammonium sulfate. In contrast, tests of contact nucleation between cis-pinonic acid and sodium chloride, a pair with a poor lattice match, did not result in efflorescence. These findings suggest that crystalline organic compounds in the atmosphere could act as effective nuclei for contact efflorescence of atmospherically relevant salts, provided they share a compatible lattice structure.

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

Contact Freezing of Water Droplets by Crystalline Organic Acids

The ability of water to freeze into ice crystals in mixed-phase clouds affects physical properties, including particle size, precipitation rates, and radiative properties. The presence of an insoluble particle at the surface of water droplets can promote ice nucleation at temperatures higher than that of pure water, even in the absence of a collision. However, contact freezing remains an underexplored mode of ice nucleation. Here, we present a study of atmospherically relevant organic acids and their role as effective ice-nucleating particles (INP) in contact mode using a Raman-microscope-equipped environmental chamber. We determined contact freezing temperatures induced by solid crystals of docosanol, adipic acid, cis-pinonic acid, fumaric acid, 4-hydroxybenzoic acid, palmitic acid, phthalic acid, sebacic acid, stearic acid, terephthalic acid, and vanillic acid. All solids except fumaric acid promoted contact freezing of water droplets at significantly higher temperatures than pure water in the chamber (−15.0 to −18.5 °C vs −21.3 °C). Physical and chemical properties were identified which correlate with greater effectiveness of INPs in the contact mode, including crystal lattice mismatch with ice, carbon number, and insolubility in water. In conclusion, we suggest that the presence of these organic solids in atmospheric aerosols may promote atmospheric ice nucleation at warm temperatures.

Clouds↗
DOE OSTI2026

Catalytic Ammonia Synthesis over Pure, Defective, and Metal-Doped Rutile TiO 2 : A Periodic DFT Study

In this work, we aim to describe the energetics associated with the formation of ammonia from N 2 interacting with doped hydroxylated rutile TiO 2 (110) surfaces with the vacant O 2c site, following the reaction N 2 + 3H 2 O → 2NH 3 + 3/2O 2 . The water molecules interact with the surface, creating exposed Ti−OH groups that can transfer hydrogen to the adsorbed N 2 molecule. Two metal dopants are evaluated: Mo and Ta. For both metals, calculations show a dramatic decrease in the energy of most intermediates during the entire mechanism, leading to more favorable reaction mechanisms. Nonetheless, it is worth noting that when the Ti 6c site of the vacant site is doped with either Mo or Ta, there is a stronger effect on the energetics than doping on the exposed Ti 5c sites. The effect of increasing the concentration of metal dopants on the vacant site was also investigated. In this case, calculations indicate that a higher percentage of the dopant on the surface results in a more substantial decrease in the energy of most intermediates, suggesting that increasing the dopant content could be beneficial for the catalytic process.

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

Photochemical Au(I)–Au(I) Bond Formation: A Battle between Intersystem Crossing and Internal Conversion

The transition metal complex Au(CN) 2 – has provided experimental evidence of photoinduced bond formation between Au(I) atoms in solution. However, the underlying photochemical driving force for this bond formation reaction remains unclear. In this study, we investigate the ultrafast Au–Au bonding process in the [Au(CN) 2 ] 2 2– dimer using nonadiabatic dynamics simulations that incorporate intersystem crossing and internal conversion pathways. Reaction pathways and transitions among photochemically accessible singlet and triplet excited states are analyzed. Computational results indicate that intersystem crossing is the primary driving force in the early stages of ultrafast photochemical dynamics, while internal conversion among triplet states plays a critical role after the system stabilizes in a higher-lying triplet state. Furthermore, this work provides a mechanistic perspective on modulating photochemical reactions by tuning the relative strengths of spin–orbit coupling and nonadiabatic coupling.

Computational chemistry↗