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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Aerosol iron speciation and seasonal variation of iron oxidation state over the western Antarctic Peninsula

The iron (Fe) speciation and oxidation state have been considered critical factors affecting Fe solubility in the atmosphere and bioavailability in the surface ocean. In this study, elemental composition and Fe speciation in aerosol samples collected at the Palmer Station in the West Antarctic Peninsula were determined using synchrotron-based X-ray fluorescence (XRF) and X-ray Absorption Near-Edge Structure (XANES) spectroscopy. The elemental composition of coarse-mode (>1 mu m) Fe-containing particles suggests that the region's crustal emission is the primary source of aerosol Fe. The Fe minerals in these aerosol particles were predominantly hematite and biotite, but minor fractions of pyrite and ilmenite were observed as well. The Fe oxidation state showed an evident seasonal variation. Further, the Fe(II) content accounted for 71% of the total Fe in the austral summer, while this fraction dropped to 60% in the austral winter. Multivariate linear models involving meteorological parameters suggested that the wind speed, relative humidity, and solar irradiance were the factors that significantly controlled the percentage of Fe(II) in the austral summer. On the contrary, no relationship was found between these factors and the Fe(II) percentage in the austral winter, suggesting that atmospheric photoreduction and regional dust emission were limited. Moreover, the snow depth was significantly (p < 0.05) correlated with the aerosol Fe concentration, confirming the limiting effect of snow/ice cover on the regional dust emission. Given that the Antarctic Peninsula has experienced rapid warming during recent decades, the ice-free areas in the Antarctic Peninsula may act as potential dust sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Advanced surrogate model for electron-scale turbulence in tokamak pedestals

We derive an advanced surrogate model for predicting turbulent transport at the edge of tokamaks driven by electron temperature gradient (ETG) modes. Our derivation is based on a recently developed sensitivity-driven sparse grid interpolation approach for uncertainty quantification and sensitivity analysis at scale, which informs the set of parameters that define the surrogate model as a scaling law. Our model reveals that ETG-driven electron heat flux is influenced by the safety factor q, electron beta β e and normalized electron Debye length λ D , in addition to well-established parameters such as the electron temperature and density gradients. To assess the trustworthiness of our model's predictions beyond training, we compute prediction intervals using bootstrapping. The surrogate model's predictive power is tested across a wide range of parameter values, including within-distribution testing parameters (to verify our model) as well as out-of-bounds and out-of-distribution testing (to validate the proposed model). Overall, validation efforts show that our model competes well with, or can even outperform, existing scaling laws in predicting ETG-driven transport.

fusion plasma↗
DOE OSTI2020

Nonclassical Behavior in Competitive Ion Adsorption at a Charged Solid–Water Interface

Ion adsorption at solid-water interfaces is commonly described by interactions between specific surface sites and adsorbed ions in classical models. However, energetic contributions from non-site-specific ion-ion interactions have not been explored systematically. Here, we report non-classical behaviors observed during competitive adsorption between Sr 2+ and Na + /Rb + at the negatively-charged muscovite mica (001)-water interface, revealing apparent controls of adsorbed ion speciation over the interfacial reactivity. In the absence of competing cations, Sr 2+ adsorbs in approximately equivalent proportions of inner-sphere and outer-sphere complexes, whereas it adsorbs predominantly as an outer-sphere complex in the presence of Na + /Rb + . This transformation of adsorbed Sr 2+ speciation significantly decreases its adsorption strength, as indicated by ~15-fold shift in the Sr 2+ adsorption edge concentration, compared to that calculated from a classical Langmuir isotherm model developed based on site-specific interactions. Finally, these observations highlight the importance of non-site-specific interactions in controlling the energetics of chemical reactions at the charged interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints

Zero-strain electrodes, such as spinel lithium titanate (Li 4/3 Ti 5/3 O 4 ), are appealing for application in batteries due to their negligible volume change and extraordinary stability upon repeated charge/discharge cycles. On the other hand, this same property makes it challenging to probe their structural changes during the electrochemical reaction. In this paper, we report in situ studies of lithiation-driven structural transformations in Li 4/3 Ti 5/3 O 4 via a combination of X-ray absorption spectroscopy and ab initio calculations. Based on excellent agreement between computational and experimental spectra of Ti K-edge, we identified key spectral features as fingerprints for quantitative assessment of structural evolution at different length scales. Results from this study indicate that, despite the small variation in the crystal lattice during lithiation, pronounced structural transformations occur in Li 4/3 Ti 5/3 O 4 , both locally and globally, giving rise to a multi-stage kinetic process involving mixed quasi-solid solution/macroscopic two-phase transformations over a wide range of Li concentrations. Finally, this work highlights the unique capability of combining in situ core-level spectroscopy and first-principles calculations for probing Li-ion intercalation in zero-strain electrodes, which is crucial to designing high-performance electrode materials for long-life batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Optical properties of anodically degraded ZnO

We discuss the optical properties of non-degraded and anodically degraded boron-doped zinc oxide (ZnO:B) deposited by low-pressure chemical vapour deposition on soda-lime glass. The optical model used to simulate the infrared reflectance in the wavelength range between 1.2 and 25 μm is based on the Maxwell-Garnett effective-medium theory. The model is sensitive to the conditions at the grain boundaries of the investigated polycrystalline ZnO:B films. We confirm that the presence of defect-rich grain boundaries, especially after degradation, causes a highly resistive ZnO:B film. Furthermore, indications of a degraded zinc oxide layer next to the ZnO:B/glass interface with different refractive index are found. We present evidence for the creation of oxygen vacancies, based on Raman investigations, which correlate with a shift of the optical absorption edge of the ZnO:B. Investigations with scanning and transmission electron microscopy show microvoids at the grain boundaries after anodic degradation. This indicates that the grain/grain interfaces are the principle location of defects after degradation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetization reversal assisted by half antivortex states in nanostructured circular cobalt disks

The half antivortex, a fundamental topological structure which determines magnetization reversal of submicron magnetic devices with domain walls, has been suggested also to play a crucial role in spin torque induced vortex core reversal in circular disks. Here, we report on magnetization reversal in circular disks with nanoholes through consecutive metastable states with half antivortices. In-plane anisotropic magnetoresistance and broadband susceptibility measurements accompanied by micromagnetic simulations reveal that cobalt (Co) disks with two and three linearly arranged nanoholes directed at 45° and 135° with respect to the external magnetic field show reproducible step-like changes in the anisotropic magnetoresistance and magnetic permeability due to transitions between different intermediate states mediated by vortices and half antivortices confined to the dot nanoholes and edges, respectively. Our findings are relevant for the development of multi-hole based spintronic and magnetic memory devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of shape, size and internal structure on magnetic properties of core-edge nanodots with perpendicular anisotropy

The properties of perpendicularly magnetized isolated nanodots different in shape, size, and internal structure are simulated by micromagnetic calculations. Investigated dots are magnetically uniform, or they are composed of a core and an edge characterized by different anisotropy—stronger or weaker than that of the core. Based on calculated hysteresis loops, we discuss in details the magnetization reversal processes, stability of magnetic structures, and spin configurations in the dots.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spatially resolved quantitative magnetic order measurement in spinel CuCr{sub 2}S{sub 4} nanocrystals

We have utilized spatially resolved high resolution electron energy loss spectroscopy to quantify the relative percentage of ferromagnetic order in the core and the surface regions of CuCr{sub 2}S{sub 4} nanoparticles with nanocube and nanocluster morphology. The organic capping layer is found to play a significant role in restoring magnetic order at the surface. The technique is based on recording the fine features of the Cr L{sub 3} absorption edge and matching them with the theoretical spectra. The nanoscale probing technique we have developed is quite versatile and can be extended to understand magnetic ordering in a number of nanodimensional magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

X-ray production cross sections at incident photon energies across the M{sub i} (i=1-5) edges of {sub 90}Th

The X-ray production cross sections for the M{sub k} (k= ξ, δ, α, β, ζ, γ, m{sub 1}, m{sub 2}) groups of X-rays have been evaluated at incident photon energies across the M{sub i} (i =1-5) edges of {sub 90}Th using the relativistic Hartree-Fock-Slater model based photoionisation cross sections and recently reported values of the M-shell X-ray emission rates, fluorescence and Coster Kronig yields. Further, the energies of the prominent (M{sub i}-S{sub j}) (S{sub j}=N{sub j}, O{sub j} and i =1-3, j =1-7) resonant Raman scattered (RRS) peaks at different incident photon energies have also been evaluated using the neutral-atom electron binding energies (E{sub sj}) based on the relaxed orbital relativistic Hartree-Fock-Slater model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

HABITABLE ZONES AROUND MAIN-SEQUENCE STARS: NEW ESTIMATES

Identifying terrestrial planets in the habitable zones (HZs) of other stars is one of the primary goals of ongoing radial velocity (RV) and transit exoplanet surveys and proposed future space missions. Most current estimates of the boundaries of the HZ are based on one-dimensional (1D), cloud-free, climate model calculations by Kasting et al. However, this model used band models that were based on older HITRAN and HITEMP line-by-line databases. The inner edge of the HZ in the Kasting et al. model was determined by loss of water, and the outer edge was determined by the maximum greenhouse provided by a CO{sub 2} atmosphere. A conservative estimate for the width of the HZ from this model in our solar system is 0.95-1.67 AU. Here an updated 1D radiative-convective, cloud-free climate model is used to obtain new estimates for HZ widths around F, G, K, and M stars. New H{sub 2}O and CO{sub 2} absorption coefficients, derived from the HITRAN 2008 and HITEMP 2010 line-by-line databases, are important improvements to the climate model. According to the new model, the water-loss (inner HZ) and maximum greenhouse (outer HZ) limits for our solar system are at 0.99 and 1.70 AU, respectively, suggesting that the present Earth lies near the inner edge. Additional calculations are performed for stars with effective temperatures between 2600 and 7200 K, and the results are presented in parametric form, making them easy to apply to actual stars. The new model indicates that, near the inner edge of the HZ, there is no clear distinction between runaway greenhouse and water-loss limits for stars with T{sub eff} {approx}< 5000 K, which has implications for ongoing planet searches around K and M stars. To assess the potential habitability of extrasolar terrestrial planets, we propose using stellar flux incident on a planet rather than equilibrium temperature. This removes the dependence on planetary (Bond) albedo, which varies depending on the host star's spectral type. We suggest that conservative estimates of the HZ (water-loss and maximum greenhouse limits) should be used for current RV surveys and Kepler mission to obtain a lower limit on {eta}{sub Circled-Plus }, so that future flagship missions like TPF-C and Darwin are not undersized. Our model does not include the radiative effects of clouds; thus, the actual HZ boundaries may extend further in both directions than the estimates just given.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Accuracy of kinetic equilibrium reconstruction of NSTX and NSTX-U plasmas and its impact on the transport and stability analysis

An accurate magnetohydrodynamic (MHD) equilibrium reconstruction is an essential starting point for stability and transport plasma analysis. Herein this work describes an approach for obtaining kinetic equilibrium reconstructions using the OMFIT framework, which has been applied for the first time to spherical tokamak data from NSTX and NSTX-U. The EFIT equilibrium solver is integrated with experimental data analysis procedures and subsequent TRANSP transport simulations to enhance the accuracy of the reconstruction, in particular, at the edge region, by adding constraints on the total pressure and current density profiles, based on the transport code solution. The accuracy of the equilibrium reconstruction depends on the uncertainty and number of constraints, as well as the choice of basis functions to represent the pressure and current density profiles. Improved fidelity of the equilibrium reconstruction is demonstrated by reducing the variability of the magnetic axis and boundary locations from several centimeters, for reconstructions based on magnetic and experimental pressure constraints, to only several millimeters, for kinetic reconstructions based on transport code constraints, when different representations of basis functions were tested. The variability of the safety factor on axis was reduced ten times in the same sensitivity study. The accuracy of the equilibrium reconstruction and subsequent mapping of the experimental kinetic profile data have a significant impact on the trapped gyro Landau fluid and linear CGYRO turbulence simulations, which predict different spectra of unstable modes and turbulent fluxes for cases with different numbers of constraints in the equilibrium reconstruction. Conversely, the stability analysis performed using the GATO code shows plasmas that are stable to n = 1 MHD modes in both equilibria using magnetic and experimental pressure constraints as well as the transport code constrained equilibrium. However, a scan of parameters away from these conditions shows considerable deviation in the threshold of unstable modes between these reconstructions. Therefore, for reliable plasma analysis and use in turbulence and stability calculations, a high-fidelity equilibrium reconstruction with accurate kinetic constraints based on transport code solutions is necessary.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures

Vertical stacking of two-dimensional materials with weak van der Waals (vdW) interactions has laid the ground for breakthroughs in physics as well as in technological applications. Although vdW interactions dominate interlayer binding, interlayer electronic coupling may not be negligible and can lead to properties beyond the superposition of constituent monolayers. Here, studying heterobilayers of transition-metal dichalcogenides (MQ 2 ; M = Mo, Ni, Pt; Q = S, Se) by means of density functional theory calculations, we show two mechanisms that influence the band gaps of vdW heterostructures beyond the Anderson rule: (1) interfacial hybridization (mainly involving out-of-plane states, such as chalcogen p z -states), which leads to an upshift in the valence band maxima and accordingly a decrease in the band gap. (2) Formation of an interfacial electric dipole, resulting in an effective gap increase in type-II junctions. While the former is material specific, depending on the proximity of p z -states to each other and the valence band maxima, the latter can be generally described using a model based on the charge density decay outside the monolayers and the pristine band edge positions with respect to the vacuum level, irrespective of junction type.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atomic structure of different surface terminations of polycrystalline ZnPd

The intermetallic compound ZnPd has been found to have desirable characteristics as a catalyst for the steam reforming of methanol. The understanding of the surface structure of ZnPd is important to optimize its catalytic behavior. However, due to the lack of bulk single-crystal samples and the complexity of characterizing surface properties in the available polycrystalline samples using common experimental techniques, all previous surface science studies of this compound have been performed on surface alloy samples formed through thin-film deposition. In this study, we present findings on the chemical and atomic structure of the surfaces of bulk polycrystalline ZnPd studied by a variety of complementary experimental techniques, including scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), low energy electron microscopy (LEEM), photoemission electron microscopy (PEEM), and microspot low-energy electron diffraction ( μ -LEED). These experimental techniques, combined with density functional theory (DFT)-based thermodynamic calculations of surface free energy and detachment kinetics at the step edges, confirm that surfaces terminated by atomic layers composed of both Zn and Pd atoms are more stable than those terminated by only Zn or Pd layers. DFT calculations also demonstrate that the primary contribution to the tunneling current arises from Pd atoms, in agreement with the STM results. The formation of intermetallics at surfaces may contribute to the superior catalyst properties of ZnPd over Zn or Pd elemental counterparts. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2015

TU-F-CAMPUS-T-03: Commissioning of a Custom Fetal Lead Shield for Radiotherapy

Purpose: To evaluate the peripheral dose (PD) to a fetus during radiation therapy of pregnant patients when using a newly designed fetal lead shield (FLS). Methods: A custom FLS has been designed and fabricated for our department. The FLS (1.1 TVLs for 6 MV) is mounted on a mobile frame and can be adjusted vertically with a motor actuator. PD measurements were acquired for multiple simple square fields and for a variety of potential treatment sites a pregnant patient may be treated for including brain, head and neck (H&N) and thorax. For measurements of the brain, H&N, and thorax, an ionization chamber and OSLDs were positioned on average at a distance of 48, 29 and 26 cm, respectively, from the edge of treatment fields to mimic the approximate position of the fundus. Results: Based on our measurements, applying a 90° collimator rotation and using tertiary MLCs to define the field aperture in combination with jaws resulted in an average dose reduction of 60%. When using these planning strategies in combination with the FLS, on average, the PD was reduced by additional 25% for simple square fields and 20% for clinical plans. Conclusion: The custom FLS is a safe, effective, and relatively easy system to position. Commissioning measurements have demonstrated that the PD to the fetus can be significantly reduced when using the FLS. The comprehensive dataset obviates the need for individual patient pre-treatment dose measurements as long as the geometry falls within the commissioning limits.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Optical size effect in In{sub 2}O{sub 3} nanostructured films

The optical size effect in In{sub 2}O{sub 3} surface-nanostructured films is detected thanks to the study of the photoelectric properties of In{sub 2}O{sub 3}-p-InSe heterostructures with an anisotropic substrate. When fabricating such structures, the intrinsic oxide surface is structured in a nanoneedle ensemble whose topology depends on the structure-formation time. The features of oxide surface asperities are studied using an atomic-force microscope. The direct dependence between the surface topology and the structure of the photoresponse spectra of the heterostructures is established. The higher the density, height, and ordering of nanoneedles on the oxide surface, the more distinct the long-wavelength shift and the more pronounced the edge peak in the photoresponse spectra. All changes in the spectra are interpreted based on a model of the interaction of light with the nanoscale cellular oxide surface, which results in strong light diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FIRM image analysis: A machine learning workflow for quantifying extracellular matrix components from electron microscopy images

The extracellular matrix (ECM) is a complex network of biomolecules that plays an integral role in the structure, processes, and signaling mechanisms of cells and tissues. Identifying and quantifying changes in these matrix components provides insight into the mechanisms behind specific tissue remodeling processes; however, quantifying these changes is challenging due to difficult imaging conditions, complexity of the ECM, and the subtlety of these changes. Current imaging techniques allow us to visualize these critical remodeling events and developments in image analysis have employed a combination of analysis software and machine learning techniques to improve the efficiency and accuracy with which features are measured. Although image analysis has seen much improvement in recent years, there has been no technique developed to address ambiguity in feature edges in electron microscopy images. Presented here is a new machine learning-based workflow for the analysis of microscopy images named FIRM (Feature Identification from Raw Microscopy) that uses a random forest classifier to identify ECM features of interest and generate binary segmentation masks for quantification with ImageJ-FIJI. FIRM performed with an F1 score of 0.794 and greater than 80% accuracy for number and size of features detected. FIRM had similar deviation from the ground truth in the number of identified fibrils, fibril size, and size distributions when compared to human analyses. The results suggest that FIRM performs as well as manual analysis and requires a fraction of the time. This analysis technique is more efficient, eliminates user bias, and can be easily optimized to identify a variety of features, making it useful for any discipline requiring image analysis.

Science & Technology - Other Topics↗
DOE OSTI2016

Arbitrary Order Mixed Mimetic Finite Differences Method with Nodal Degrees of Freedom

In this work we consider a modification to an arbitrary order mixed mimetic finite difference method (MFD) for a diffusion equation on general polygonal meshes [1]. The modification is based on moving some degrees of freedom (DoF) for a flux variable from edges to vertices. We showed that for a non-degenerate element this transformation is locally equivalent, i.e. there is a one-to-one map between the new and the old DoF. Globally, on the other hand, this transformation leads to a reduction of the total number of degrees of freedom (by up to 40%) and additional continuity of the discrete flux.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

Measurement of the inertial properties of the Helios F-1 spacecraft

A gravity pendulum method of measuring lateral moments of inertia of large structures with an error of less than 1% is outlined. The method is based on the fact that in a physical pendulum with a knife-edge support the distance from the axis of rotation to the system center of gravity determines the minimal period of oscillation and is equal to the system centroidal radius of gyration. The method is applied to results of a test procedure in which the Helios F-1 spacecraft was placed in a roll fixture with crossed flexure pivots as elastic constraints and system oscillation measurements were made with each of a set of added moment-of-inertia increments. Equations of motion are derived with allowance for the effect of the finite pivot radius and an error analysis is carried out to find the criterion for maximum accuracy in determining the square of the centroidal radius of gyration. The test procedure allows all measurements to be made with the specimen in upright position.

Gayman, W. H.↗