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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Energy gain scale calibration of the XRISM Resolve microcalorimeter spectrometer: ground calibration results and on-orbit comparison

The Resolve instrument aboard the X-ray Imaging and Spectroscopy Mission (XRISM) is a 36-pixel microcalorimeter spectrometer that provides nondispersive spectroscopy with ∼ 5 eV spectral resolution in the soft X-ray waveband. Resolve has a requirement to provide an absolute energy-scale calibration of ± 2 eV from 0.3 to 12 keV. We describe our ground calibration strategy and results of a subset of the ground calibration campaigns, including a discussion of improvements in the energy scale ground calibration compared with Hitomi’s. These improvements include calibration of the low-energy band below 4 keV with the instrument in the flight dewar and the dewar aperture door open, which was not performed for Hitomi, and thorough measurements over an extended high-energy waveband to 22 keV. We also developed an improved technique for gain calibration of “mid-res” secondary events, which have suppressed gain due to proximity to a preceding X-ray event (18 to 70 ms) on the same pixel. We provide a discussion of the on-orbit energy scale monitoring campaigns and an assessment of the Resolve energy scale uncertainties, a key parameter for astrophysics analysis. Energy-scale calibration approaches for future space-based instruments, including the X-ray Integral Field Unit on Athena and microcalorimeter spectrometers proposed or under discussion for future X-ray observatory concepts, have heritage in the calibration of XRISM. We briefly comment on lessons learned from Resolve calibration that are relevant for these future instruments.

Aluminum↗
DOE OSTI2023

Simulation-based characterization of the variability of earthquake risk to buildings in the near-field

Recent advancements in high performance computing platforms and computational workflow for regional-scale simulations are enabling unprecedented modeling of fault-to-structure earthquake processes. Regional simulations resolving ground motions at frequencies relevant to engineered systems are becoming computationally viable and provide a new capability to improve understanding of the geographical distribution and intensity of risk to buildings and critical infrastructure. As computational capabilities advance, it is essential to move beyond illustrative single rupture realizations for scenario earthquake events towards the development of a full suite of rupture realizations that appropriately characterize the range of risk to building systems. The work described in this article investigates the application of a suite of fault rupture realizations with the objective of assessing near-fault, site-specific seismic demand variability for building structures. A representative high-performance regional-scale computational model is utilized to execute ground motion and building response simulations based on 18 kinematic rupture realizations of an M7 strike-slip scenario earthquake. The fault rupture models for the scenario earthquake are created by systematically perturbing the hypocenter location and stochastically generating rupture parameters (slip, rise time, rake angle) to represent a breadth of ground motion intensities resulting from the spatial and temporal variabilities of an earthquake rupture process. The resulting seismic demand variability for three-story (short period) and forty-story (long period) steel moment-resisting frame buildings is characterized in terms of the median and distribution of peak inter-story drift ratio for a range of near-fault sites. The full suite of 18 fault rupture realizations and approximately 280,000 nonlinear dynamic building simulations indicate that the three-story building undergoes higher median seismic demand and significantly greater variability of demand at a given site than the forty-story building, which has important implications for the level of certainty in predicting building performance during an earthquake. The simulations performed provide deeper insight into the relationship between fault rupture parameterization and building response, which is essential information for developing a representative suite of rupture realizations for specific earthquake scenarios.

58 GEOSCIENCES↗
DOE OSTI2023

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: IV. Vibrationally-resolved ionization of the ground and excited electronic states

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact ionization of molecular hydrogen and its isotopologues (H 2 , D 2 , T 2 , HD, HT, and DT) in both the ground and excited electronic states. We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to calculate cross sections from threshold to 1000 eV for ionization of the ground and excited vibrational levels of the X 1 Σ$^{+}_{g}$, B 1 Σ$^{+}_{u}$, C 1 π u , EF 1 Σ$^{+}_{g}$, a 3 Σ$^{+}_{g}$, and c 3 π u electronic states, representing all states with united-atoms-limit principle quantum number n=1–2. The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files. The data can also be downloaded from the MCCC database at mccc-db.org.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Vibrationally resolved ionization cross sections for the ground state and electronically excited states of the hydrogen molecule and its isotopomeres

An existing set of vibrationally resolved ionization cross section for the ground state and the first excited states of the hydrogen molecule, based on the Gryzinski method, is extended by cross sections for the isotopomeres of H{sub 2} (i.e. D{sub 2}, T{sub 2}, HD, HT, and DT), both for non-dissociative and dissociative ionizations. The comparison of cross sections for non-dissociative ionization of H{sub 2} with results obtained by the Molecular Convergent Close-Coupling method gives a very good agreement. The compiled tables give non-dissociative and dissociative cross sections for the ground state and the five energetically lowest electronically excited states of H{sub 2} and its isotopomeres, in each case for the first 9 vibrational levels. Data for all vibrational levels of the excited states is available online.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Mass measurements of 99–101 In challenge ab initio nuclear theory of the nuclide 100 Sn

The tin isotope 100 Sn is of singular interest for nuclear structure due to its closed-shell proton and neutron configurations. It is also the heaviest nucleus comprising protons and neutrons in equal numbers—a feature that enhances the contribution of the short-range proton–neutron pairing interaction and strongly influences its decay via the weak interaction. Decay studies in the region of 100 Sn have attempted to prove its doubly magic character but few have studied it from an ab initio theoretical perspective, and none of these has addressed the odd-proton neighbours, which are inherently more difficult to describe but crucial for a complete test of nuclear forces. Here we present direct mass measurements of the exotic odd-proton nuclide 100 In, the beta-decay daughter of 100 Sn, and of 99 In, with one proton less than 100 Sn. We use advanced mass spectrometry techniques to measure 99 In, which is produced at a rate of only a few ions per second, and to resolve the ground and isomeric states in 101 In. The experimental results are compared with ab initio many-body calculations. The 100-fold improvement in precision of the 100 In mass value highlights a discrepancy in the atomic-mass values of 100 Sn deduced from recent beta-decay results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

High-count rate effects in event processing for XRISM/ Resolve X-ray microcalorimeter: I. Ground test

The spectroscopic performance of an X-ray microcalorimeter is compromised at high count rates. We utilize the Resolve X-ray microcalorimeter onboard the XRISM satellite to examine the effects observed during high-count rate measurements and propose modeling approaches to mitigate them. We specifically address the following instrumental effects that impact performance: CPU limit, pile-up, and untriggered electrical cross-talk. Experimental data at high count rates were acquired during ground testing using the flight model instrument and a calibration X-ray source. In the experiment, data processing not limited by the performance of the onboard CPU was run in parallel, which cannot be done in orbit. This makes it possible to access the data degradation caused by limited CPU performance. We use these data to develop models that allow for a more accurate estimation of the aforementioned effects. To illustrate the application of these models in observation planning, we present a simulated observation of GX 13+1. Understanding and addressing these issues is crucial to enhancing the reliability and precision of X-ray spectroscopy in situations characterized by elevated count rates.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Optimization of X-ray event screening using ground and in-orbit data for the Resolve instrument onboard the XRISM satellite

The X-Ray Imaging and Spectroscopy Mission (XRISM) satellite was successfully launched and put into a low-Earth orbit on September 6, 2023 (UT). The Resolve instrument onboard XRISM hosts an X-ray microcalorimeter detector, which was designed to achieve a high-resolution ( ≤ 7 eV FWHM at 6 keV), high-throughput, and non-dispersive spectroscopy over a wide energy range. It also excels in a low background with a requirement of < 2 × 10 -3 s -1 keV -1 (0.3 to 12.0 keV), which is equivalent to only one background event per spectral bin per 100-ks exposure. Event screening to discriminate X-ray events from background is a key to meeting the requirement. We present the result of the Resolve event screening using data sets recorded on the ground and in orbit based on the heritage of the preceding X-ray microcalorimeter missions, in particular, the Soft X-ray Spectrometer onboard ASTRO-H. We optimize and evaluate 19 screening items of three types based on (1) the event pulse shape, (2) relative arrival times among multiple events, and (3) good time intervals. We show that the initial screening, which is applied for science data products in the performance verification phase, reduces the background rate to 1.8 × 10 -3 s -1 keV -1 meeting the requirement. We further evaluate the additional screening utilizing the correlation among some pulse shape properties of X-ray events and show that it further reduces the background rate, particularly in the < 2 keV band. Over 0.3 to 12 keV, the background rate becomes 1.0 × 10 -3 s -1 keV -1 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Spectroscopy of 33 Mg with knockout reactions

In this work, the structure of 33 Mg was investigated by means of two knockout reactions, one-neutron removal from 34 Mg and one-proton removal from 34 Al. Using comparative analysis of the population of observed excited states in the residual 33 Mg, the nature of these states can be deciphered. In addition, the long-standing controversy about the parity of the 33 Mg ground state is resolved using momentum distribution analysis, showing a clear signature for negative parity. Partial cross section measurements are compared with the results of eikonal reaction theory combined with large-scale shell model calculations of this complex nucleus located in the island of inversion, where configuration mixing plays a major role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗
DOE OSTI2022

Tucana B: A Potentially Isolated and Quenched Ultra-faint Dwarf Galaxy at $D$ ≈ 1.4 Mpc*

We report the discovery of Tucana B, an isolated ultra-faint dwarf galaxy at a distance of $D$ = 1.4 Mpc. Tucana B was found during a search for ultra-faint satellite companions to the known dwarfs in the outskirts of the Local Group, although its sky position and distance indicate the nearest galaxy to be ~500 kpc distant. Deep ground-based imaging resolves Tucana B into stars, and it displays a sparse red giant branch consistent with an old, metal-poor stellar population analogous to that seen in the ultra-faint dwarf galaxies of the Milky Way, albeit at fainter apparent magnitudes. Tucana B has a half-light radius of 80 ± 40 pc and an absolute magnitude of ${M}_{V}=-{6.9}_{-0.6}^{+0.5}$ mag (${L}_{V}=({5}_{-2}^{+4})\times {10}^{4}$ L⊙), which is again comparable to the Milky Way's ultra-faint satellites. There is no evidence for a population of young stars, either in the optical color–magnitude diagram or in GALEX archival ultraviolet imaging, with the GALEX data indicating $\mathrm{log}({\mathrm{SFR}}_{\mathrm{NUV}}/{M}_{\odot }\,{\mathrm{yr}}^{-1})\lt -5.4$ for star formation on ≲100 Myr timescales. Given its isolation and physical properties, Tucana B may be a definitive example of an ultra-faint dwarf that has been quenched by reionization, providing strong confirmation of a key driver of galaxy formation and evolution at the lowest mass scales. It also signals a new era of ultra-faint dwarf galaxy discovery at the extreme edges of the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up

X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the door to the study of pump-probe x-ray spectroscopy - specifically time-resolved x-ray absorption (trXAS) and time-resolved resonant inelastic x-ray scattering (trRIXS). In this paper we will present simulations of each of these spectroscopies using a time-domain full atomic multiplet, charge transfer Hamiltonian, adapted to study the properties of a generalized cluster model including a central transition metal ion caged by ligand atoms in a planar geometry. The numerically evaluated trXAS and trRIXS cross-sections for representative electron configurations 3d9 and 3d8 demonstrate the insights that can be obtained from charge transfer pumping, and how this nonequilibrium process affects ground and excited state properties. The straightforward characterization of the excitations in these systems, based on our analysis of the simulations, can serve as a benchmark for future experiments, as access to these time-resolved spectroscopic techniques becomes more widely available.

Jost, Daniel↗
DOE OSTI2025

Size-Resolved Chemical Composition of Particles Collected Using STAC at the Ground Site During the SAIL Campaign in Gunnison, Colorado

Aerosol particles were collected using a four-stage Size and Time-resolved Aerosol Collector (STAC) during the SAIL field campaign. Each stage of STAC separates particles into distinct aerodynamic size fractions with 50% cut-off diameters: Stage A: 2.27 µm Stage B: 0.615 µm Stage C: 0.421 µm Stage D: 0.119 µm Each stage provides both size- and time-resolved sampling, enabling investigation of particle composition across different atmospheric regimes. Only a subset of samples was selected for analysis based on prevailing meteorological conditions (e.g., temperature, humidity, and air-mass influence) to capture representative aerosol types under distinct weather patterns. Collected substrates were first examined under Scanning Electron Microscopy (SEM) to evaluate particle loading, morphology, and spatial distribution. Subsequently, Computer-Controlled Scanning Electron Microscopy with Energy-Dispersive X-ray Spectroscopy (CCSEM/EDX) was performed to obtain size-resolved elemental composition of individual particles. A rule-based classification scheme was applied to categorize particles into major compositional groups (e.g., biological, carbonaceous, dust, sulfate, Na-rich, and mixed types). This dataset provides high-resolution morphological and chemical information on atmospheric particles collected during the SAIL campaign, offering insights into the influence of meteorology on aerosol composition and mixing state.

Size and Time-resolved Aerosol Collector↗
DOE OSTI2020

EQSIM—A multidisciplinary framework for fault-to-structure earthquake simulations on exascale computers, part II: Regional simulations of building response

The existing observational database of the regional-scale distribution of strong ground motions and measured building response for major earthquakes continues to be quite sparse. As a result, details of the regional variability and spatial distribution of ground motions, and the corresponding distribution of risk to buildings and other infrastructure, are not comprehensively understood. Utilizing high-performance computing platforms, emerging high-resolution, physics-based ground motion simulations can now resolve frequencies of engineering interest and provide detailed synthetic ground motions at high spatial density. This provides an opportunity for new insight into the distribution of infrastructure seismic demands and risk. In the work presented herein, the EQSIM fault-to-structure computational framework described in a companion paper, McCallen et al., is employed to investigate the regional-scale response of buildings to large earthquakes. A representative M = 7.0 strike-slip event is used to explore the distribution and amplitude of building demand, and comparisons are made between building response computed with fault-to-structure simulations and building response computed with existing measured near-fault earthquake records. New information on the distribution and variability of building response from high-performance parallel simulations is described and analyzed, and favorable first comparisons between building response predicted with both fault-to-structure simulations and real ground motions records are presented.

58 GEOSCIENCES↗
DOE OSTI2020

Regional-Scale 3D Ground-Motion Simulations of M w 7 Earthquakes on the Hayward Fault, Northern California Resolving Frequencies 0–10 Hz and Including Site-Response Corrections

Large earthquake ground-motion simulations in 3D Earth models provide constraints on site-specific shaking intensities but have suffered from limited frequency resolution and ignored site response in soft soils. In this work we report new regional-scale 3D simulations for moment magnitude 7.0 scenario earthquakes on the Hayward Fault, northern California with SW4. Simulations resolved significantly broader band frequencies (0–10 Hz) than previous studies and represent the highest resolution simulations for any such earthquake to date. Seismic waves were excited by a kinematic rupture following Graves and Pitarka (2016) and obeyed wave propagation in a 3D Earth model with topography from the U.S. Geological Survey (USGS) assuming a minimum shear wavespeed, VSmin, of 500 m/s. We corrected motions for linear and nonlinear site response for the shear wavespeed, VS, from the USGS 3D model, using a recently developed ground-motion model (GMM) for Fourier amplitude spectra . At soft soil locations subjected to strong shaking, the site-corrected intensities reflect the competing effects of linear amplification by low V S material, reduction of stiffness during nonlinear deformation, and damping of high frequencies. Sites with near-surface V S of 500 m/s or greater require no linear site correction but can experience amplitude reduction due to nonlinear response. Averaged over all sites, we obtained reasonable agreement with empirical ergodic median GMMs currently used for seismic hazard and design ground motions (epsilon less than 1), with marked improvement at soft sedimentary sites. At specific locations, the simulated shaking intensities show systematic differences from the GMMs that reveal path and site effects not captured in these ergodic models. Results suggest how next generation regional-scale earthquake simulations can provide higher spatial and frequency resolution while including effects of soft soils that are commonly ignored in scenario earthquake ground-motion simulations.

58 GEOSCIENCES↗
DOE OSTI2023

Spectroscopic measurement of increases in hydrogen molecular rotational temperature with plasma-facing surface temperature and due to collisional-radiative processes in tokamaks

Abstract Spatially resolved rotational temperature of ground state hydrogen molecules desorbed from plasma-facing surface was measured in QUEST, LTX-β, and DIII-D tokamaks, and the increases of the rotational temperature with the surface temperature and due to collisional-radiative processes in the plasmas were evaluated. The increase due to collisional-radiative processes was calculated by solving rate equations considering electron and proton collisional excitation and deexcitation and spontaneous emission. The calculation results suggest a high sensitivity for the rotational temperature to electron and proton densities, but a negligible sensitivity to the electron, proton, and surface temperatures. In the three tokamaks with different plasma parameters and plasma-facing surface materials, the spatial profile of the rotational temperature was estimated using Fulcher-α emission lines (600–608 nm). In QUEST, the spatial profile of the rotational temperature was estimated from spatially resolved spectra. In the other tokamaks, the rotational temperature was evaluated assuming a single point emission with a location determined from the Fulcher-α emission profile as measured with a filtered camera. In metal-walled devices QUEST and LTX-β, the rotational temperature increased with the surface temperature, and the calculated collisional-radiative increase is consistent with measured increase assuming that the rotational temperature at the surface is approximately 500–600 K higher than the surface temperature. In DIII-D with carbon walls, a larger collisional-radiative increase than the other tokamaks was observed because of the higher density leading to a large difference from the calculated increase compared to the other smaller tokamaks. Measurement of the Fulcher-α emission profile with higher spatial resolution in DIII-D may reduce the difference and reveal the effect of the surface temperature on the rotational temperature. These results show the increases in the rotational temperature with the surface temperature and due to the collisional-radiative processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Band-mixing effects in one-dimensional charge transfer insulators

The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus established by a complex interplay between the transition-metal (TM)-ligand hopping $t$, charge transfer energy $\Delta_\mathrm{CT}$, and on-site TM Hubbard repulsion $U$. Here, we study the spectral properties of a one-dimensional (1D) analog of such a $pd$ system, with alternating TM $d$ and ligand anion $p$ orbitals situated along a chain. Using the density matrix renormalization group method, we study the model's single-particle spectral function, x-ray absorption spectrum, and dynamical spin structure factor as a function of $\Delta_\mathrm{CT}$ and $U$. In particular, we present results spanning from the Mott insulating ($\Delta_\mathrm{CT} > U$) to negative charge transfer regime $\Delta_\mathrm{CT} < 0$ to gain a better understanding of the ground and momentum-resolved excited state properties of these different regimes. Our results can guide new studies on TMOs that seek to situate them within the Mott-Hubbard/charge transfer insulator classification scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Detecting Rain–Snow-Transition Elevations in Mountain Basins Using Wireless Sensor Networks

Here, to provide complementary information on the hydrologically important rain–snow-transition elevation in mountain basins, this study provides two estimation methods using ground measurements from basin-scale wireless sensor networks: one based on wet-bulb temperature T wet and the other based on snow-depth measurements of accumulation and ablation. With data from 17 spatially distributed clusters (178 nodes) from two networks, in the American and Feather River basins of California’s Sierra Nevada, we analyzed transition elevation during 76 storm events in 2014–18. A T wet threshold of 0.5°C best matched the transition elevation defined by snow depth. Transition elevations using T wet in upper elevations of the basins generally agreed with atmospheric snow level from radars located at lower elevations, while radar snow level was ~100 m higher due to snow-level lowering on windward mountainsides during orographic lifting. Diurnal patterns of the difference between transition elevation and radar snow level were observed in the American basin, related to diurnal ground-temperature variations. However, these patterns were not found in the Feather basin due to complex terrain and higher uncertainties in transition-elevation estimates. The American basin tends to exhibit 100-m-higher transition elevations than does the Feather basin, consistent with the Feather basin being about 1° latitude farther north. Transition elevation averaged 155 m higher in intense atmospheric river events than in other events; meanwhile, snow-level lowering was enhanced with a 90-m-larger difference between radar snow level and transition elevation. On-the-ground continuous observations from distributed sensor networks can complement radar data and provide important ground truth and spatially resolved information on transition elevations in mountain basins.

54 ENVIRONMENTAL SCIENCES↗