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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probing U 5f Covalency in Uranium Compounds through Oxidant 2p Bonding

Oxidant K (1s) X-ray Emission Spectroscopy (XES) was used to investigate covalency in the Oxidant 2p – Uranium 5f bonds of Uranium Dioxide (UO 2 ) and Uranium Tetrafluoride (UF 4 ). It will be shown that the width of the 2p Occupied Density of States (ODOS), determined from the XES measurements, correlates with the increased 5f covalency of UO 2 and the increased ionicity of UF 4 . Analysis of the XES results includes comparison to spectral simulations, cluster calculations and peak fitting, demonstrating the potential of the oxidant XES measurements as a probe of 5f covalency.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Overview of the SCEC/USGS Community Stress Drop Validation Study Using the 2019 Ridgecrest Earthquake Sequence

We present initial findings from the ongoing Community Stress Drop Validation Study to compare spectral stress-drop estimates for earthquakes in the 2019 Ridgecrest, California, sequence. This study uses a unified dataset to independently estimate earthquake source parameters through various methods. Stress drop, which denotes the change in average shear stress along a fault during earthquake rupture, is a critical parameter in earthquake science, impacting ground motion, rupture simulation, and source physics. Spectral stress drop is commonly derived by fitting the amplitude-spectrum shape, but estimates can vary substantially across studies for individual earthquakes. Sponsored jointly by the U.S. Geological Survey and the Statewide (previously, Southern) California Earthquake Center our community study aims to elucidate sources of variability and uncertainty in earthquake spectral stress-drop estimates through quantitative comparison of submitted results from independent analyses. The dataset includes nearly 13,000 earthquakes ranging from M 1 to 7 during a two-week period of the 2019 Ridgecrest sequence, recorded within a 1° radius. Here, in this article, we report on 56 unique submissions received from 20 different groups, detailing spectral corner frequencies (or source durations), moment magnitudes, and estimated spectral stress drops. Methods employed encompass spectral ratio analysis, spectral decomposition and inversion, finite-fault modeling, ground-motion-based approaches, and combined methods. Initial analysis reveals significant scatter across submitted spectral stress drops spanning over six orders of magnitude. However, we can identify between-method trends and offsets within the data to mitigate this variability. Averaging submissions for a prioritized subset of 56 events shows reduced variability of spectral stress drop, indicating overall consistency in recovered spectral stress-drop values.

58 GEOSCIENCES↗
DOE OSTI2020

Cloud Atlas: High-precision HST/WFC3/IR Time-resolved Observations of Directly Imaged Exoplanet HD 106906b

HD 106906b is an ∼11M{sub Jup}, ∼15 Myr old directly imaged exoplanet orbiting at an extremely large distance from its host star. The wide separation (7.″11) between HD 106906b and its host star greatly reduces the difficulty in direct-imaging observations, making it one of the most favorable directly imaged exoplanets for detailed characterization. In this paper, we present HST/WFC3/IR time-resolved observations of HD 106906b in the F127M, F139M, and F153M bands. We have achieved ∼1% precision in the lightcurves in all three bands. The F127M lightcurve demonstrates marginally detectable (2.7σ significance) variability with a best-fitting period of 4 hr, while the lightcurves in the other two bands are consistent with flat lines. We construct primary-subtracted deep images and use these images to exclude additional companions to HD 106906 that are more massive than 4 M{sub Jup} and locate at projected distances of more than ∼500 au. We measure the astrometry of HD 106906b in two HST/WFC3 epochs and achieve precisions better than 2.5 mas. The position angle and separation measurements do not deviate from those in the 2004 HST/ACS/HRC images for more than 1σ uncertainty. We provide the HST/WFC3 astrometric results for 25 background stars that can be used as reference sources in future precision astrometry studies. Our observations also provide the first 1.4 μm water band photometric measurement for HD 106906b. HD 106906b’s spectral energy distribution and the best-fitting BT-Settl model have an inconsistency in the 1.4 μm water absorption band, which highlights the challenges in modeling atmospheres of young planetary-mass objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex

Environmental effects in excitation energy transfer have mostly been modeled by baths of harmonic oscillators, but to what extent such modeling provides a reliable description of actual interactions between molecular systems and environments remains an open issue. Here, we address this issue by investigating fluctuations in the excitation energies of the light harvesting 2 complex using a realistic all-atomistic simulation of the potential energy surface. Our analyses reveal that molecular motions exhibit significant anharmonic features, even for underdamped intramolecular vibrations. In particular, we find that the anharmonicity contributes to the broadening of spectral densities and substantial overlaps between neighboring peaks, which complicates the meaning of mode frequencies constituting a bath model. Thus, we develop a strategy to construct a minimally underdamped harmonic bath that has a clear connection to all-atomistic dynamics by utilizing actual normal modes of molecules but optimizing their frequencies such that the resulting bath model can best reproduce the all-atomistic simulation results. By subtracting the underdamped contribution from the entire fluctuations, we also show that identifying a residual spectral density representing all other contributions with overdamped behavior is possible. We find that this can be fitted well with a well-established analytic form of a spectral density function or, alternatively, modeled as explicit time dependent fluctuations with muti-exponential or power law type correlation functions. We provide an assessment and the implications of these possibilities. The approach presented here can also serve as a general strategy to construct a simplified bath model that can effectively represent the underlying all-atomistic bath dynamics.

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

Using host galaxy spectroscopy to explore systematics in the standardization of Type Ia supernovae

We use stacked spectra of the host galaxies of photometrically identified Type Ia supernovae (SNe Ia) from the Dark Energy Survey (DES) to search for correlations between Hubble diagram residuals and the spectral properties of the host galaxies. Utilizing full spectrum fitting techniques on stacked spectra binned by Hubble residual, we find no evidence for trends between Hubble residuals and properties of the host galaxies that rely on spectral absorption features (<1.3σ), such as stellar population age, metallicity, and mass-to-light ratio. However, we find significant trends between the Hubble residuals and the strengths of [O ii] (4.4σ) and the Balmer emission lines (3σ). These trends are weaker than the well-known trend between Hubble residuals and host galaxy stellar mass (7.2σ) that is derived from broad-band photometry. After light-curve corrections, we see fainter SNe Ia residing in galaxies with larger line strengths. We also find a trend (3σ) between Hubble residual and the Balmer decrement (a measure of reddening by dust) using H β and H γ. The trend, quantified by correlation coefficients, is slightly more significant in the redder SNe Ia, suggesting that the bluer SNe Ia are relatively unaffected by dust in the interstellar medium of the host and that dust contributes to current Hubble diagram scatter impacting the measurement of cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Improved motional Stark effect signal processing using fast Fourier transform spectral analysis

A Fast Fourier Transform (FFT) based method has been developed, which improves the frequency response of the Motional Stark Effect (MSE) system by about a factor of 10 over the conventional analog lock-in method. The method uses fits to rigorously derived analytic expressions for the FFT spectral components of the MSE signal to accurately obtain the amplitudes and phases of the 2f1 and 2f2 photo-elastic modulator (PEM) frequencies that encode the polarization angle. Since no frequency filtering is used in the FFT method, the frequency response is limited by fundamental measurement properties: the frequency response of the detector, photon statistics, sample rate, and the ability to resolve the spectral components. In contrast, the frequency response of the analog lock-in is limited by a low pass filter with a cutoff of around 500 Hz. In the case of the DIII-D MSE system, the output of the photo-multiplier tube detector was sampled at 500 kHz and FFTs with as few as 100 points were used to obtain the amplitudes of the 2f1 and 2f2 PEM frequency components. This corresponds to a frequency response of 5 kHz, about ten times faster than the analog lock-in amplifier system. Details of the FFT method will be presented and compared to those of the analog lock-in system.

Makowski, M. A.↗
DOE OSTI2024

Quantification of Native Lignin Structural Features with Gel–Phase 2D–HSQC 0 Reveals Lignin Structural Changes During Extraction

Our ability to study and valorize the lignin fraction of biomass is hampered by the fundamental and still unmet challenge of precisely quantifying native lignin's structural features. Here, we developed a rapid elevated-temperature 1 H– 13 C Heteronuclear Single-Quantum Coherence Zero (HSQC 0 ) NMR method that enables this precise quantification of native lignin structural characteristics even with whole plant cell wall (WPCW) NMR spectroscopy, overcoming fast spin relaxation in the gel phase. We also formulated a Gaussian fitting algorithm to perform automatic and reliable spectral integration. By combining HSQC 0 measurements with yield measurements following depolymerisation, we can confirm the combinatorial nature of radical coupling reactions during biosynthesis leading to a random sequential organization of linkages within a largely linear lignin chain. Such analyses illustrate how this analytical method can greatly facilitate the study of native lignin structure, which can then be used for fundamental studies or to understand lignin depolymerization methods like reductive catalytic fractionation or aldehyde-assisted fractionation.

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

Quantification of Native Lignin Structural Features with Gel–Phase 2D–HSQC 0 Reveals Lignin Structural Changes During Extraction

Our ability to study and valorize the lignin fraction of biomass is hampered by the fundamental and still unmet challenge of precisely quantifying native lignin's structural features. Here, we developed a rapid elevated-temperature 1 H– 13 C Heteronuclear Single-Quantum Coherence Zero (HSQC 0 ) NMR method that enables this precise quantification of native lignin structural characteristics even with whole plant cell wall (WPCW) NMR spectroscopy, overcoming fast spin relaxation in the gel phase. We also formulated a Gaussian fitting algorithm to perform automatic and reliable spectral integration. By combining HSQC 0 measurements with yield measurements following depolymerisation, we can confirm the combinatorial nature of radical coupling reactions during biosynthesis leading to a random sequential organization of linkages within a largely linear lignin chain. Such analyses illustrate how this analytical method can greatly facilitate the study of native lignin structure, which can then be used for fundamental studies or to understand lignin depolymerization methods like reductive catalytic fractionation or aldehyde-assisted fractionation.

09 BIOMASS FUELS↗
DOE OSTI2020

Temperature Measurement of Laser-Irradiated Metals Using Hyperspectral Imaging

Accurate noncontact surface-temperature measurements during laser-based materials processing remain challenging due to the difficulty of establishing reliable emissivity values as a function of temperature and wavelength. Direct measurement of emissivity is difficult, as the emissivity may be changing constantly in the laser-material interaction region, where the temperature gradients are extreme and surface displacement can complicate the measurement. Here, we present a hyperspectral imaging method using a multiwavelength camera to capture the spectral radiance in eight different bands and fit the wavelength-dependent radiance to Planck’s law. Time-resolved temperature measurements during microsecond pulsed-laser irradiation of a metal plate made of the titanium alloy Ti -6 Al -4 V provide temperature information about the irradiated surface with an estimated accuracy of ± 10 % . The extracted wavelength-dependent emissivity slope compares well with reported results for macroscale titanium melts obtained using IR spectroscopy, which measure temperature without any built-in assumptions about the emissivity. The results are directly applicable to temperature monitoring during welding, additive manufacturing, and semiconductor growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Temperature-dependent Spectral Emission of Hexagonal Boron Nitride Quantum Emitters on Conductive and Dielectric Substrates

We report a reduction in the linewidth and suppression of spectral diffusion of quantum emitters in hexagonal boron nitride supported on a conductive substrate. In this work, we observe a temperature-dependent reduction in the spectral emission linewidth for CVD-grown and exfoliated crystals on conductive ITO relative to those seen on silicon dioxide (SiO 2 ) substrates. We show that the inhomogeneous linewidth can be suppressed by 45% as a result of using a conductive substrate. We investigate the zero-phonon line profile at temperatures ranging from 4 to 300 K and decompose the effects of thermal broadening and spectral diffusion at each temperature by Voigt fitting. The temperature dependence of homogeneous and inhomogeneous components of the broadening is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Introductory guide to backgrounds in XPS spectra and their impact on determining peak intensities

Photoelectron and Auger peaks are central to most of the important uses of x-ray photoelectron spectroscopy (XPS), and thus, they receive the most attention in many types of analysis. Quantitative chemical analysis using XPS requires the assessment of the intensities of the photoemission peaks of the elements detected. Determination of peak intensities requires separation of the photoelectron peak signals from the background on which the peaks rest. For the determination of peak area intensities, the background is subtracted from overall signal intensity. The spectral background is also critical when peak fitting is used to determine intensities of overlapping peaks, and the model of background used in this process can impact the results. In addition to the impact on quantitative analysis, information about the depth distribution of elements in the near surface region can often be obtained by visual inspection of the background and quantified using appropriate modeling. Here, this introductory guide provides some basic information about backgrounds in the XPS analysis, describes the types of background models that are commonly used, suggests some of their strengths and weaknesses, and provides examples of their use and misuse. Although the fundamental nature of some components of the background signals in XPS is not understood, indicating that none of the models in use are fully correct and the area is subject to active research, appropriate good practices have been established for most routine analysis. The guide describes good practices, identifies errors that frequently appear in the literature, and uses examples to demonstrate the impacts of background selections on determinations of peak intensities.

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

Source Characterization of the Declared North Korean Nuclear Tests From Regional Distance Coda Wave Spectral Ratios

Abstract Seismic observations of underground nuclear explosions provide crucial data on source yield and depth that cannot easily be estimated from other geophysical methods. However, it is difficult to obtain reliable yield estimates for test sites for which we do not have direct seismic calibration experiments. To obtain source information from uncalibrated sites and paths, local and regional seismic records of six, proximal, declared underground nuclear explosions in North Korea are used to compute spectral ratios of narrow‐band waveform envelopes of body‐wave coda that remove path and site effects to reveal precise, relative source moment. The yields of these explosions are obtained from the observed source ratios by simultaneously fitting the classical source model of Mueller and Murphy (1971), https://doi.org/10.1785/bssa0610061675 to all event pairs. The source model provides an impressive fit to the observations considering that the P phase coda derived source spectral ratios did not require a prior knowledge of the source or regionally calibrated corrections to be applied to the data. However, the observed corner frequencies from S wave coda spectral ratios are lower than the source model predictions, but are well fit by models calculated using the corner frequency consistent with the Fisk conjecture. The results presented here provide novel constraints on the spectral distributions of the energy radiated by the sources of the DPRK test series, and allows for an independent evaluation of existing estimated source model parameters.

58 GEOSCIENCES↗
DOE OSTI2020

Characteristics of the Diffuse Astrophysical Electron and Tau Neutrino Flux with Six Years of IceCube High Energy Cascade Data

In this work, we report on the first measurement of the astrophysical neutrino flux using particle showers (cascades) in IceCube data from 2010-2015. Assuming standard oscillations, the astrophysical neutrinos in this dedicated cascade sample are dominated (~90%) by electron and tau flavors. The flux, observed in the sensitive energy range from 16 TeV to 2.6 PeV, is consistent with a single power-law model as expected from Fermi-type acceleration of high energy particles at astrophysical sources. We find the flux spectral index to be γ=2.53±0.07 and a flux normalization for each neutrino flavor of $\phi$ astro =1.66$_{-0.27}^{+0.25}$ at E 0 =100 TeV, in agreement with IceCube's complementary muon neutrino results and with all-neutrino flavor fit results. In the measured energy range we reject spectral indices γ≤2.28 at ≥3σ significance level. Because of high neutrino energy resolution and low atmospheric neutrino backgrounds, this analysis provides the most detailed characterization of the neutrino flux at energies below ~100 TeV compared to previous IceCube results. Results from fits assuming more complex neutrino flux models suggest a flux softening at high energies and a flux hardening at low energies (p value ≥0.06). The sizable and smooth flux measured below ~100 TeV remains a puzzle. In order to not violate the isotropic diffuse gamma-ray background as measured by the Fermi Large Area Telescope, it suggests the existence of astrophysical neutrino sources characterized by dense environments which are opaque to gamma rays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Temperature-dependent spectral emittance of bauxite and silica particle beds

Bauxite and silica particles are candidate materials for solar thermal energy storage at high temperatures. The temperature-dependent emittance of packed beds with bauxite and silica particles was measured using a newly upgraded emissometer at wavelengths 2 μm ≤ λ ≤ 16 μm and temperatures up to ~730 K. The room-temperature emittance was obtained from the measured directional-hemispherical reflectance. A fused silica disc was used to test the emissometer by comparing the measured spectral emittance with the calculated emittance from a fitted Lorentz oscillator model. For the polycrystalline silica particles and the fused silica disc, the measured emittance increases with temperature in the mid-infrared region. The underlying mechanism is interpreted as the temperature-dependent damping coefficient in the Lorentz oscillator model. Two types of bauxite particles with different compositions and sizes were investigated. For λ > 10 μm, the measured emittance at elevated temperatures is higher than that at room temperature. In the region 2 μm < λ < 6 μm, the temperature dependence varies for different types of particles. The total emittance of bauxite particle beds was calculated by spectral integration using Planck’s distribution at the prescribed temperature. As a result, the calculated total emittance is between 0.89 and 0.96, but it does not change monotonically with temperature.

42 ENGINEERING↗
DOE OSTI2023

High-Order Mesh hr-adaptivity for Surface Fitting to Implicit Geometries

We present an ℎ𝑟-adaptivity framework for morphing a given mesh to fit a target surface prescribed as the zero isocontour of a discrete function. In this framework, high-order meshing is posed as a variational minimization problem that depends on the mesh quality prescribed via the target matrix optimization paradigm (TMOP) and position of a subset of mesh nodes with respect to the target surface. The proposed formulation ensures that the variational problem is converged and mesh quality degradation near the surface is limited, even when the mesh topology is incompatible with the target surface. Additionally, a mesh subset-based approach and ℎ-refinement is introduced to efficiently increase fitting accuracy while reducing the computational cost of the mesh morphing problem. The ℎ𝑟-adaptivity technique extends to different element types in two- and three-dimensions, and can be used in existing finite element and spectral element frameworks to obtain high-order body-fitted meshes. Various numerical experiments demonstrate the robustness and accuracy of the fitting approach for problems of practical interest such as Lagrangian hydrodynamics and topology optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Low-Order Preconditioning for the High-Order Finite Element de Rham Complex

Here, we present a unified framework for constructing spectrally equivalent low-order-refined discretizations for the high-order finite element de Rham complex. This theory covers diffusion problems in H 1 , H(curl), and H(div) and is based on combining a low-order discretization posed on a refined mesh with a high-order basis for Nédélec and Raviart–Thomas elements that makes use of the concept of polynomial histopolation (polynomial fitting using prescribed mean values over certain regions). This spectral equivalence, coupled with algebraic multigrid methods constructed using the low-order discretization, results in highly scalable matrix-free preconditioners for high-order finite element problems in the full de Rham complex. Additionally, a new lowest-order (piecewise constant) preconditioner is developed for high-order interior penalty discontinuous Galerkin (DG) discretizations, for which spectral equivalence results and convergence proofs for algebraic multigrid methods are provided. In all cases, the spectral equivalence results are independent of polynomial degree and mesh size; for DG methods, they are also independent of the penalty parameter. These new solvers are flexible and easy to use; any “black-box” preconditioner for low-order problems can be used to create an effective and efficient preconditioner for the corresponding high-order problem. A number of numerical experiments are presented, based on an implementation in the finite element library MFEM. A range of challenging three-dimensional problems are used to corroborate the theoretical properties and demonstrate the flexibility and scalability of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Multiwavelength Observation Campaign of the TeV Gamma-Ray Binary HESS J0632 + 057 with NuSTAR, VERITAS, MDM, and Swift

HESS J0632+057 belongs to a rare subclass of binary systems that emit gamma rays above 100 GeV. It stands out for its distinctive high-energy light curve, which features a sharp "primary" peak and broader "secondary" peak. We present the results of contemporaneous observations by NuSTAR and VERITAS during the secondary peak between 2019 December and 2020 February, when the orbital phase (Φ) is between 0.55 and 0.75. NuSTAR detected X-ray spectral evolution, while VERITAS detected TeV emission. We fit a leptonic wind-collision model to the multiwavelength spectra data obtained over the four NuSTAR and VERITAS observations, constraining the pulsar spin-down luminosity and the magnetization parameter at the shock. Despite long-term monitoring of the source from 2019 October to 2020 March, the MDM observatory did not detect significant variation in Hα and Hβ line equivalent widths, an expected signature of Be-disk interaction with the pulsar. Furthermore, fitting folded Swift-XRT light-curve data with an intrabinary shock model constrained the orbital parameters, suggesting two orbital phases (at Φ D = 0.13 and 0.37), where the pulsar crosses the Be-disk, as well as phases for the periastron (Φ 0 = 0.30) and inferior conjunction (Φ IFC = 0.75). The broadband X-ray spectra with Swift-XRT and NuSTAR allowed us to measure a higher neutral hydrogen column density at one of the predicted disk-passing phases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Chemodynamics of the Stellar Populations in M31 from APOGEE Integrated-light Spectroscopy

We present an analysis of nearly 1000 near-infrared, integrated-light spectra from APOGEE in the inner ~7 kpc of M31. We utilize full-spectrum fitting with A-LIST simple stellar population spectral templates that represent a population of stars with the same age, [M/H], and [α/M]. With this, we determine the mean kinematics, metallicities, α abundances, and ages of the stellar populations of M31's bar, bulge, and inner disk (~4–7 kpc). We find a nonaxisymmetric velocity field in M31 resulting from the presence of a bar. The bulge of M31 is less metal-rich (mean [M/H] = $0.149$$^{+0.067}_{-0.081}$ dex) than the disk, features minima in metallicity on either side of the bar ([M/H] ~ -0.2), and is enhanced in α abundance (mean [α/M] = $0.281$$^{+0.035}_{-0.038}$). The disk of M31 within ~7 kpc is enhanced in both metallicity ([M/H] = $-0.023$$^{+0.050}_{-0.052}$) and α abundance ([α/M] = $0.274$$^{+0.020}_{-0.025}$). Both of these structural components are uniformly old at ≃12 Gyr. We find the mean metallicity increases with distance from the center of M31, with the steepest gradient along the disk major axis (0.043 ± 0.021 dex kpc -1 ). This gradient is the result of changing light contributions from the bulge and disk. The chemodynamics of stellar populations encodes information about a galaxy's chemical enrichment, star formation history, and merger history, allowing us to discuss new constraints on M31's formation. Our results provide a stepping stone between our understanding of the Milky Way and other external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗