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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The MIGDAL experiment: Measuring a rare atomic process to aid the search for dark matter

We present the Migdal In Galactic Dark mAtter expLoration (MIGDAL) experiment aiming at the unambiguous observation and study of the so-called Migdal effect induced by fast-neutron scattering. It is hoped that this elusive atomic process can be exploited to enhance the reach of direct dark matter search experiments to lower masses, but it is still lacking experimental confirmation. Our goal is to detect the predicted atomic electron emission which is thought to accompany nuclear scattering with low, but calculable, probability, by deploying an Optical Time Projection Chamber filled with a low-pressure gas based on CF 4 . Initially, pure CF 4 will be used, and then in mixtures containing other elements employed by leading dark matter search technologies — including noble species, plus Si and Ge. High resolution track images generated by a Gas Electron Multiplier stack, together with timing information from scintillation and ionisation readout, will be used for 3D reconstruction of the characteristic event topology expected for this process — an arrangement of two tracks sharing a common vertex, with one belonging to a Migdal electron and the other to a nuclear recoil. Different energy-loss rate distributions along both tracks will be used as a powerful discrimination tool against background events. In this article we present the design of the experiment, informed by extensive particle and track simulations and detailed estimations of signal and background rates. In pure CF 4 we expect to observe 8.9 (29.3) Migdal events per calendar day of exposure to an intense D–D (D–T) neutron generator beam at the NILE facility located at the Rutherford Appleton Laboratory (UK). With our nominal assumptions, 5σ median discovery significance can be achieved in under one day with either generator.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox

In Li-excess transition-metal-oxide cathode materials, anionic oxygen redox can offer high capacity and high voltages, although peroxo and superoxo species may cause oxygen loss, poor cycling performance, and capacity fading. Previous work showed that undesirable formation of peroxide and superoxide bonds is controlled to some extent by Mn substitution, and the present work uses density functional calculations to examine the reasons for this by studying the anionic redox mechanism Li 8 MnO 6 . This material is obtained by substituting Mn for Sn in Li 8 SnO 6 or for Zr in Li 8 ZrO 6 , and we also compare to previous work on those materials. The calculations predict that Li 8 MnO 6 is stable at room temperature (with a band gap of 3.19 eV as calculated HSE06 and 1.82 eV as calculated with the less reliable with PBE+U), and they elucidate the chemical and structural effects involved in the inhibition of oxygen release in this cathode. Throughout the whole delithiation process, only O 2- ions are oxidized. The directional Mn-O bonds formed from unfilled 3d orbitals effectively inhibit the formation of O-O bonds, and the layered structure is maintained even after removing 3 Li per Li 8 MnO 6 formula unit. The calculated average voltage for removal of 3 Li is 3.69 V by HSE06, and the corresponding capacity is 389 mAh/g. The high voltage of oxygen anionic redox and the high capacity result in a high energy density of 1436 Wh/kg. The Li-ion diffusion barrier for the dominant interlayer diffusion path along the c-axis is 0.57 eV by PBE+U. Finally, these results help us to understand the oxygen redox mechanism in a new lithium-rich Li 8 MnO 6 cathode material and contribute to the design of high-energy-density lithium-ion-battery cathode materials with favorable electrochemical properties based on anionic oxygen redox.

Li8MnO6↗
DOE OSTI2023

Measuring the Migdal effect in semiconductors for dark matter detection

The Migdal effect has received much attention from the dark matter direct detection community, in particular due to its power in setting leading limits on sub-GeV particle dark matter. However, it is crucial to obtain experimental confirmation of the Migdal effect through nuclear scattering using Standard Model probes. In this work, we extend existing calculations of the Migdal effect to the case of neutron-nucleus scattering, with a particular focus on neutron scattering angle distributions in silicon. We identify kinematic regimes wherein the assumptions present in current calculations of the Migdal effect hold for neutron scattering and demonstrate that these include viable neutron calibration schemes. We then apply this framework to propose an experimental strategy to measure the Migdal effect in cryogenic silicon detectors using an upgrade to the NEXUS facility at Fermilab.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Comparative Effects of Radiation Sterilization Modality on Medical PVC Tubing

As the production volume of single-use, polymer-based medical devices increases each year, so does the need for throughput capacity to sterilize the devices. Around 80% of radiation-sterilized devices are processed using gamma-ray radiation from industrial cobalt-60 sources. Supply chain, security, and disposal concerns are prompting manufacturers and contract sterilizers to explore alternatives to irradiation using cobalt-60 gamma-rays, such as electron beam (E-beam) and X-ray radiation. Advantages of these ‘machine’ sources over radioisotope-based sources are that they do not decay, a characteristic that requires cobalt-60 to be replaced over time, they can be turned off when not in use, and they do not represent the same level of concern regarding misuse. One of the barriers to direct transition from gamma-ray sterilization to E-beam or X-ray sterilization is concern over the relatively unknown effects of sterilization dose of these alternative modalities on the performance of medical device polymers. Commercially available medical devices sterilized with gamma-ray irradiation exhibit acceptable device function, acceptable mechanical performance, and acceptable discoloration. To be viable, alternate sterilization methods must not only achieve acceptable sterilization, but the process must also result in a product with functional, mechanical, and visual effects acceptable to customers and the regulator. Flexible polyvinyl chloride (PVC) is a plastic material that is commonly found in single-use medical devices and is known for its sensitivity to radiation processing. For instance, transparent PVC is known to yellow upon irradiation. To encouraging sterilization alternatives to cobalt-60 gamma-ray, we directly compared the effects of gamma-ray, E-beam, and X-ray radiation exposure at similar sterilization-relevant doses on key properties of medical grade PVC tubing.

cobalt-60↗
DOE OSTI2021

Temperature dependence of viscoelastic Poisson’s ratio of cement mortar

Abstract Concrete creep research has focused primarily on uniaxial response. However, biaxially prestressed concrete structures are common, resulting in a multiaxial stress state that can complicate the behavior of a viscoelastic material like concrete. Significant creep strains may be induced in directions transverse to each principle stress due to Poisson’s effect. Past research is unclear regarding the viscoelastic or viscoplastic properties of concrete outside of uniaxial response. It has been reported in separate studies that concrete viscoelastic/viscoplastic Poisson’s ratio (VPR) is an increasing, decreasing and constant function with time, with all reported measurements performed at room temperature. In this paper, the 3D basic creep response of mature cement mortar is examined using a confined compression experiment that allows direct determination of the full stress and infinitesimal strain tensors in a single test, which enables the determination of VPR under a multiaxial stress state. For this purpose, a unique, miniature version of the standardized concrete creep frame is designed that is amenable to placing in climate chambers and temperature ovens. The experimental results indicate that the VPR of sealed, mature cement mortar is nearly constant and equal to the elastic at room temperature, while the VPR gradually increases with time when measured at 60 °C.

Construction & Building Technology↗
DOE OSTI2025

Trivalent Rare Earth Adsorption at Phosphonic Acid Monolayers

The increasing need for rare earth separations requires a detailed understanding of trivalent ion behavior at charged aqueous interfaces. Here, neodymium (Nd) adsorption on Langmuir monolayers of octadecylphosphonic acid (ODPA), a single‐chain phosphonic acid capable of double deprotonation, at the air/water interface, is investigated. Combining sum frequency generation (SFG) spectroscopy with X‐ray fluorescence near total reflection (XFNTR), both the interfacial water ordering and ion density are examined. Under ambient conditions, Nd ions induce enhanced deprotonation of ODPA headgroups, leading to interfacial ion densities as high as 1 Nd per 30 Å 2 . This adsorption behavior arises from a complex interplay between direct electrostatic interactions, ion pairing, and hydration effects, which cannot be fully captured by classical Gouy–Chapman–Stern models. These insights into trivalent ion adsorption mechanisms provide a pathway toward more effective separation processes for rare earth metals.

adsorptions↗
DOE OSTI2022

Dryness controls temperature-optimized gross primary productivity across vegetation types

Temperature response of gross primary productivity (GPP) is a well-known property of ecosystem, but GPP at the optimum temperature (GPP_T opt ) has not been fully discussed. Our understanding of how GPP_T opt responds to warming and water availability is highly limited. Here, in this study, we analyzed data at 326 globally distributed eddy covariance sites (79°N-37°S), to identify controlling factors of GPP_T opt . Although GPP_T opt was significantly influenced by soil moisture, global solar radiation, mean annual temperature, and vapor pressure deficit in a non-linear pattern (R 2 = 0.47), the direction and magnitude of these climate variables’ effects on GPP_T opt depend on the dryness index (DI), a ratio of potential evapotranspiration to precipitation. The spatial pattern showed that soil moisture did not affect GPP_T opt across energy-limited sites with DI < 1 while dominated GPP_T opt across water-limited sites with DI >1. The temporal pattern showed that GPP_T opt was lowered by warming or low precipitation in water-limited sites while energy-limited sites tended to maintain a stable GPP_T opt regardless of changes in air temperature. Vegetation types in humid climates tended to have higher GPP_T opt and were more likely to benefit from a warmer climate since it was not restricted by water conditions. This study highlights that the response of GPP_T opt to global warming depends on the dryness conditions, which explains the nonlinear control of water and temperature over GPP_T opt . Our finding is essential to realistic prediction of terrestrial carbon uptake under future climate and vegetation conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

NeRVI: Compressive neural representation of visualization images for communicating volume visualization results

We present NeRVI, a new deep-learning approach that compresses a large collection of visualization images generated from time-varying data for communicating volume visualization results. Based on an image-based implicit neural representation, our approach represents tens of thousands of high-resolution rendering images parametrized by different parameters via a hybrid model of multilayer perceptrons and convolutional neural networks. Here, our model predicts images and corresponding masks, and the masks are utilized for loss computation and network training to capture fine structural details and small components. In conjunction with model quantization and weight encoding, NeRVI yields highly compact compressive neural representations while preserving the image fidelity well. We demonstrate the effectiveness of NeRVI with isosurface rendering and direct volume rendering images generated from multiple data sets and compare NeRVI with other state-of-the-art deep learning-based (InSituNet, SIREN, NeRF, and NeRV) methods. Quantitative and qualitative results show that NeRVI provides an alternative solution that augments domain scientists' ability to manage, represent, and communicate scientific visualization output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Influence of Patient–Provider Language Concordance in Cancer Care: Results of the Hispanic Outcomes by Language Approach (HOLA) Randomized Trial

Delivering linguistically competent care is critical to serving patients who have limited English proficiency (LEP) and represents a key national strategy to help reduce health disparities. Current acceptable standards of communication with patients who have LEP include providers communicating through professional interpretive services or bilingual providers speaking the patients’ preferred language directly. This randomized clinical trial tests the effect of patient-provider language concordance on patient satisfaction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Dark field X-ray microscopy below liquid-helium temperature: The case of NaMnO 2

Dark field X-ray microscopy (DFXM) is an experimental technique employed to investigate material properties by probing their ‘mesoscale,’ or microscale structures, in a bulk-sensitive manner using hard X-rays at synchrotron radiation sources. However, challenges remain when it comes to applications of this technique to examine low-temperature phenomena in quantum materials, which exhibit complex phase transitions at cryogenic temperatures. One such material is NaMnO 2 , which hosts an antiferromagnetic transition at 45 K that is suspected to coincide with local structural transitions from its majority monoclinic phase to nanoscale triclinic domains. Direct observation of local heterogeneities and this effect at low temperatures in NaMnO 2 is an important step in understanding this material and serves as an ideal candidate study for expanding the DFXM experimental design space. This paper details a foundational high-resolution DFXM study, down to liquid-helium temperature and below, conducted to explore phase transitions in NaMnO 2 . In conclusion, the outlined experiment ushers in the evaluation of other functional materials at low temperatures using this technique.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Clustering of inertial particles in turbulent flow through a porous unit cell

We report direct numerical simulation is used to investigate effects of turbulent flow in the confined geometry of a face-centred cubic porous unit cell on the transport, clustering and deposition of fine particles at different Stokes numbers (St = 0.01, 0.1, 0.5, 1, 2) and at a pore Reynolds number of 500. Particles are advanced using one-way coupling and the collision of particles with pore walls is modelled as perfectly elastic with specular reflection. Tools for studying inertial particle dynamics and clustering developed for homogeneous flows are adapted to take into account the embedded, curved geometry of the pore walls. The pattern and dynamics of clustering are investigated using the volume change of Voronoi tesselation in time to analyse the divergence and convergence of the particles. Similar to the case of homogeneous, isotropic turbulence, the cluster formation is present at large volumes, while cluster destruction is prominent at small volumes and these effects are amplified with the Stokes number. However, unlike homogeneous, isotropic turbulence, the formation of a large number of very small volumes was observed at all Stokes numbers and attributed to the collision of particles with the pore wall. Multiscale wavelet analysis of the particle number density indicates that the peak of the energy density spectrum, representative of enhanced particle clustering, shifts towards larger scales with an increase in the Stokes number. Scale-dependent skewness and flatness quantify the intermittent void and cluster distribution, with cluster formation observed at small scales for all Stokes numbers, and void regions at large scales for large Stokes numbers.

42 ENGINEERING↗
DOE OSTI2021

Homoleptic Perchlorophenyl “Ate” Complexes of Thorium(IV) and Uranium(IV)

The reaction of AnCl 4 (DME) n (An = Th, n = 2; U, n = 0) with 5 equiv of LiC 6 Cl 5 in Et 2 O resulted in the formation of homoleptic actinide-aryl “ate” complexes [Li(DME) 2 (Et 2 O)] 2 [Li(DME) 2 ][Th(C 6 Cl 5 ) 5 ] 3 ([Li][1]) and [Li(Et 2 O) 4 ][U(C 6 Cl 5 ) 5 ] ([Li][2]). Similarly, the reaction of AnCl 4 (DME)n (An = Th, n = 2; U, n = 0) with 3 equiv of LiC 6 Cl 5 in Et 2 O resulted in the formation of heteroleptic actinide-aryl “ate” complexes [Li(DME) 2 (Et 2 O)][Li(Et 2 O) 2 ][ThCl 3 (C 6 Cl 5 ) 3 ] ([Li][3]) and [Li(Et 2 O) 3 ][UCl 2 (C 6 Cl 5 ) 3 ] ([Li][4]). Density functional calculations show that the An–C ipso σ-bonds are considerably more covalent for the uranium complexes vs the thorium analogues, in line with past results. Additionally, good agreement between experiment and calculations is obtained for the 13 C ipso NMR chemical shifts in [Li][1] and [Li][3]. Here, the calculations demonstrate a deshielding by ca. 29 ppm from spin–orbit coupling effects originating at Th, which is a direct consequence of 5f orbital participation in the Th–C bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nanoscale View of Engineered Massive Dirac Quasiparticles in Lithographic Superstructures

Massive Dirac fermions are low-energy electronic excitations characterized by a hyperbolic band dispersion. They play a central role in several emerging physical phenomena such as topological phase transitions, anomalous Hall effects, and superconductivity. This work demonstrates that massive Dirac fermions can be controllably induced by lithographically patterning superstructures of nanoscale holes in a graphene device. Their band dispersion is systematically visualized using angle-resolved photoemission spectroscopy with nanoscale spatial resolution. A linear scaling of effective mass with feature sizes is reported, underlining the Dirac nature of the superstructures. In situ electrostatic doping dramatically enhances the effective hole mass and leads to the direct observation of an electronic band gap that results in a peak-to-peak band separation of 0.64 ± 0.03 eV, which is shown via first-principles calculations to be strongly renormalized by carrier-induced screening. The methodology demonstrates band structure engineering guided by directly viewing structurally and electrically tunable massive Dirac quasiparticles in lithographic superstructures at the nanoscale.

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

4f-orbital covalency enables a single-crystal-to-single-crystal ring-opening isomerization in a CeIV–cyclopropenyl complex

Metal–ligand bonding interactions for f-element compounds are typically highly polarized with only minor covalent character. Whereas the 5d/6d orbitals are known to be chemically accessible for dative bonding, recent quantum chemical and spectroscopic analyses have indicated appreciable 4f/5f-orbital involvement in certain metal–ligand bonds. However, 4f-orbital covalency has not been compellingly linked to distinctive modes of chemical reactivity via rigorous comparative study and mechanistic investigation. Here a series of MIV–cyclopropenyl complexes (M = Ti, Zr, Ce, Hf, Th) are described, wherein the cerium congener exhibits a 4f-covalent Ce=Cα interaction, causing a ring-opening isomerization reaction through a single-crystal-to-single-crystal transformation. The results provide evidence for 4f-orbital covalency by demonstrating its expression in the reactivity of an f-element complex within an isostructural series of tetravalent d- and f-block metal complexes. They also provide new directions for the study of orbital covalency effects of molecular compounds in solid-state chemical transformations.

Vincenzini, Brett D↗
DOE OSTI2025

Isotope-dependent Tafel analysis probes proton transfer kinetics during electrocatalytic water splitting

Proton transfer plays an important role in both hydrogen and oxygen evolution reactions during electrocatalytic water splitting to produce green hydrogen. However, directly adapting the conventional proton/deuterium kinetic isotope effect to study proton transfer in heterogeneous electrocatalytic processes is challenging. Here we propose using the shift in the Tafel slope between protic and deuteric electrolytes, or the Tafel slope isotope effect, as an effective probe of proton transfer characteristics. Comparison of the Tafel slope isotope effect for diverse hydrogen and oxygen evolution reaction electrocatalysts in different pH environments reveals that proton transfer is both pH and structure dependent. Using ruthenium oxide as an example, we show that local structure modification can change the rate-determining step from an electrochemical, concerted proton–electron transfer step to a chemical step and improve the oxygen evolution activity in acid. The isotope-dependent Tafel analysis will facilitate a better understanding of the proton transfer behaviours during electrocatalytic processes and provide guidance for designing efficient electrocatalysts.

Chemistry↗
DOE OSTI2020

Catalytic bias in oxidation–reduction catalysis

Cataytic bias refers to the propensity of a reaction catalyst to effect a different rate acceleration in one direction versus the other in a chemical reaction under non-equilibrium conditions. In biocatalysis, the inherent bias of an enzyme is often advantagous to augment the innate thermodynamics of a reaction to promote efficiency and fidelity in the coordination of catabolic and anabolic pathways. In industrial chemical catalysis a directional cataltyic bias is a sought after property in facilitating the engineering of systems that couple catalysis with harvest and storage of for example fine chemicals or energy compounds. Interestingly, there is little information about catalytic bias in biocatalysis likely in large part due to difficulties in developing tractible assays sensitive enough to study detailed kinetics. For oxidation–reduction reactions, colorimetric redox indicators exist in a range of reduction potentials to provide a mechanism to study both directions of reactions in a fairly facile manner. The current short review attempts to define catalytic bias conceptually and to develop model systems for defining the parameters that control catalytic bias in enzyme catalyzed oxidation–reduction catalysis.

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

Neoclassical transport of tungsten ion bundles in total-f neoclassical gyrokinetic simulations of a whole-volume JET-like plasma

Here, the application of a bundling technique to model the diverse charge states of tungsten impurity species in total-f gyrokinetic simulations is demonstrated. The gyrokinetic bundling method strategically groups tungsten ions of similar charge, optimizing computational efficiency. The initial radial configuration of these bundles and their respective charges are derived from a coronal approximation and the quasi-neutrality of the plasma. A low-density JET H-mode like plasma is simulated using the neoclassical version of XGC across the entire plasma volume, spanning from the magnetic axis to the divertor. An accumulation of tungsten is observed at the pedestal top, as a result of low-Z tungsten ions moving inward from the scrape-off-layer into the core region and high-Z tungsten ions moving outward from the core into the pedestal. This organization of the fluxes cannot be captured by a single tungsten-ion simulation. Large up-down poloidal asymmetries of tungsten form in the pedestal and strongly influence the direction of neoclassical fluxes. The temperature screening effect and its correlation with asymmetries are analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Detecting driving potentials at the buried SiO 2 nanolayers in solar cells by chemical-selective nonlinear x-ray spectroscopy

We present an approach to selectively examine an asymmetric potential in the buried layer of solar cell devices by means of nonlinear x-ray spectroscopy. Detecting second harmonic generation signals while resonant to the SiO 2 core level, we directly observe existence of the band bending effect in the SiO 2 nanolayer, buried in the heterostructures of Al/LiF/SiO 2 /Si, TiO 2 /SiO 2 /Si, and Al 2 O 3 /SiO 2 /Si. Furthermore, the results demonstrate high sensitivity of the method to the asymmetric potential that determines performance of functional materials for photovoltaics or other optoelectronic devices.

14 SOLAR ENERGY↗