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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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DOE OSTI2022

A Glimpse into Photodetachment Spectra of Giant and Nested Fullerene Anions

We focus on the study of the photodetachment of bare, i.e., single-cage (CN)− as well as nested (multi-cage) (CN@CM@…)− singly charged fullerene anions. We calculate the attached electron’s wavefunctions, energies, oscillator strengths and photodetachment cross sections of the C60−, C240−, C540−, (C60@C240)−, (C60@C540)−, (C240@C540)− and (C60@C240@C540)− fullerene anions, where the attached electron is captured into the ground s-state by the resultant external field provided by all fullerene cages in the anion. The goal is to gain insight into the changes in behavior ofphotodetachment of this valence electron as a function of the different geometries and potentials of the various underlying fullerenes or nested fullerenes (fullerene onions) both due to their increasing size and due to “stuffing” of a larger bare fullerene with smaller fullerenes. To meet this goal, we opt for a simple semi-empirical approximation to this problem: we approximate each individual fullerene cage by a rigid potential sphere of a certain inner radius, thickness and potential depth, as in numerous other model studies performed to date. The results reveal a number of rather significant differences in the wavefunctions, oscillator strengths and photodetachment cross sections among these fullerene anions, some of which are completely counter-intuitive. The results obtained can serve as a “zeroth-order-touchstone” for future studies of single-cage and nested fullerene anions by more rigorous theories and/or experiments to build upon this work to assess the importance of interactions omitted in the present study.

Dolmatov, Valeriy K.↗
DOE OSTI2021

Small energy gap revealed in CrBr 3 by scanning tunneling spectroscopy

CrBr 3 is a layered van der Waals material with magnetic ordering down to the 2D limit. For decades, based on optical measurements, it is believed that the energy gap of CrBr 3 is in the range of 1.68–2.1 eV. However, controversial results have indicated that the band gap of CrBr 3 is possibly smaller than that. An unambiguous determination of the energy gap is critical to the correct interpretations of the experimental results of CrBr 3 . Here, we present the scanning tunneling microscopy and spectroscopy (STM/S) results of CrBr 3 thin and thick flakes exfoliated onto highly ordered pyrolytic graphite (HOPG) surfaces and density functional theory (DFT) calculations to reveal the small energy gap (peak-to-peak energy gap to be 0.57 ± 0.04 eV; or the onset signal energy gap to be 0.29 ± 0.05 eV from dI/dV spectra). Atomic resolution topography images show the defect-free crystal structure and the dI/dV spectra exhibit multiple peak features measured at 77 K. The conduction band – valence band peak pairs in the multi-peak dI/dV spectrum agree very well with all reported optical transitions. STM topography images of mono- and bi-layer CrBr 3 flakes exhibit edge degradation due to short air exposure (~15 min) during sample transfer. The unambiguously determined small energy gap settles the controversy and is the key in better understanding CrBr 3 and similar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Delving into the depths of NGC 3783 with XRISM V. Broad-band modelling of ionized outflows

The Seyfert 1 galaxy NGC 3783 hosts a multi-phase warm absorber (WA) that has been extensively studied in the X-ray band. High-resolution spectra from 2000−2001 revealed a complex outflow with multiple ionization and velocity components. Two decades later, new XMM-Newton and XRISM observations allow us to investigate the long-term evolution of these outflows. We performed joint spectral modelling of the XMM-Newton /RGS and XRISM/Resolve time-averaged spectra using the pion photoionization code within SPEX. We derived the ionization parameter, column density, turbulent velocity, and outflow velocity for each absorption component, and investigated their thermal stability and absorption measure distribution (AMD) to characterize the physical and dynamical properties of the WA in NGC 3783 in 2024. We compared these results with the 2000−2001 epoch to assess long-term variability, stability, and possible changes in the absorber population. We identify eight WA components spanning log ξ = 1.08 − 3.38 and outflow velocities of 480−1230 km s −1 . The ranges of column densities and turbulent velocities remain broadly consistent with the WAs from 2000−2001, but the earlier data contained more low-ionization, high-velocity components. The total column density of all the outflows in 2024 is 1.5 times larger than in 2000−2001, which means that it has been replenished by fresh material. The dominant unresolved transition array (UTA) absorber (component B3) has increased its column density by a factor of three while maintaining a similar ionization parameter. The WAs in NGC 3783 have undergone significant structural and dynamical evolution over the past 24 years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Gold L-shell emission spectroscopy as a temperature diagnostic in laser-driven experiments

Measurements of plasma conditions within gold hohlraums are challenging but provide important information about hohlraum energy transport. To date, there are no reliable passive diagnostic approaches that produce information about the hohlraum plasma conditions. Gold L-shell emission spectroscopy is a promising method to measure the electron temperature in multi-keV gold hohlraum plasmas. In this study, we compare time-resolved measurements of gold L-shell spectra against a more conventional electron temperature-sensitive diagnostic, K-shell emission from zinc, a mid-Z dopant. The Au L-shell and Zn K-shell spectra are taken simultaneously. The analysis of both sets of data exhibits good agreement with a singular rad-hydro model, suggesting a similar evolution in the mean electron temperature of the hohlraum plasma. These findings support the use of L-shell spectroscopy of gold as a method to study gold plasma conditions.

Emission spectroscopy↗
DOE OSTI2022

The Spectroscopic Classification of Astronomical Transients (SCAT) Survey: Overview, Pipeline Description, Initial Results, and Future Plans

Here, we present the Spectroscopic Classification of Astronomical Transients (SCAT) survey, which is dedicated to spectrophotometric observations of transient objects such as supernovae and tidal disruption events. SCAT uses the SuperNova Integral-Field Spectrograph (SNIFS) on the University of Hawai’i 2.2 m (UH2.2m) telescope. SNIFS was designed specifically for accurate transient spectrophotometry, including absolute flux calibration and host-galaxy removal. We describe the data reduction and calibration pipeline including spectral extraction, telluric correction, atmospheric characterization, nightly photometricity, and spectrophotometric precision. We achieve ≲5% spectrophotometry across the full optical wavelength range (3500–9000 Å) under photometric conditions. The inclusion of photometry from the SNIFS multi-filter mosaic imager allows for decent spectrophotometric calibration (10%–20%) even under unfavorable weather/atmospheric conditions. SCAT obtained ≈640 spectra of transients over the first 3 yr of operations, including supernovae of all types, active galactic nuclei, cataclysmic variables, and rare transients such as superluminous supernovae and tidal disruption events. These observations will provide the community with benchmark spectrophotometry to constrain the next generation of hydrodynamic and radiative transfer models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Illuminating Galaxy Evolution at Cosmic Noon with ISCEA: the Infrared Satellite for Cosmic Evolution Astrophysics

ISCEA (Infrared Satellite for Cosmic Evolution Astrophysics) is a small astrophysics mission whose Science Goal is to discover how galaxies evolved in the cosmic web of dark matter at cosmic noon. Its Science Objective is to determine the history of star formation and its quenching in galaxies as a function of local density and stellar mass when the Universe was 3-5 Gyrs old (1.2 10 Mpc in each of 50 protocluster (cluster and cosmic web) fields at 1.2 < z < 2.1. ISCEA measures the star formation quenching factor in those fields, and galaxy kinematics with a precision < 50 km/s to deduce the 3D spatial distribution in each field. ISCEA will transform our understanding of galaxy evolution at cosmic noon. ISCEA is a small satellite observatory with a 30cm equivalent diameter aperture telescope with a FoV of 0.32 deg^2, and a multi-object spectrograph with a digital micro-mirror device (DMD) as its programmable slit mask. ISCEA will obtain spectra of 1000 galaxies simultaneously at an effective resolving power of R=1000, with 2.8"x2.8" slits, over the NIR wavelength range of 1.1 to 2.0 microns, a regime not accessible from the ground without large gaps in coverage. ISCEA will achieve a pointing accuracy of <= 2" FWHM over 200s. ISCEA will be launched into a Low Earth Orbit, with a prime mission of 2.5 years. ISCEA's space-qualification of DMDs opens a new window for spectroscopy from space, enabling revolutionary advances in astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Simulating the Multi-epoch Direct Detection Technique to Isolate the Thermal Emission of the Non-transiting Hot Jupiter HD187123b

We report the 6.5σ detection of water from the hot Jupiter HD187123b with a Keplerian orbital velocity K {sub p} of 53 ± 13 km s{sup −1}. This high-confidence detection is made using a multi-epoch, high-resolution, cross-correlation technique, and corresponds to a planetary mass of 1.4{sub −0.3}{sup +0.5} M {sub J} and an orbital inclination of 21° ± 5°. The technique works by treating the planet/star system as a spectroscopic binary and obtaining high signal-to-noise, high-resolution observations at multiple points across the planet’s orbit to constrain the system’s binary dynamical motion. All together, seven epochs of Keck/NIRSPEC L-band observations were obtained, with five before the instrument upgrade and two after. Using high-resolution SCARLET planetary and PHOENIX stellar spectral models, we were able to drastically increase the confidence of the detection by running simulations that could reproduce, and thus remove, the nonrandom structured noise in the final likelihood space well. The ability to predict multi-epoch results will be extremely useful for furthering the technique. Here, we use these simulations to compare three different approaches to combining the cross correlations of high-resolution spectra and find that the Zucker log(L) approach is least affected by unwanted planet/star correlation for our HD187123 data set. Furthermore, we find that the same total signal-to-noise ratio (S/N) spread across an orbit in many, lower S/N epochs rather than fewer, higher S/N epochs could provide a more efficient detection. This work provides a necessary validation of multi-epoch simulations, which can be used to guide future observations and will be key to studying the atmospheres of farther separated, non-transiting exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Artificial Intelligence Assisted Inversion (AIAI): Quantifying the Spectral Features of 56 Ni of Type Ia Supernovae

Abstract Following our previous study of Artificial Intelligence Assisted Inversion (AIAI) of supernova analyses, we train a set of deep neural networks based on the 1D radiative transfer code TARDIS to simulate the optical spectra of Type Ia supernovae (SNe Ia) between 10 and 40 days after the explosion. The neural networks are applied to derive the mass of 56 Ni in velocity ranges above the photosphere for a sample of 124 well-observed SNe Ia in the TARDIS model context. A subset of the SNe have multi-epoch observations for which the decay of the radioactive 56 Ni can be used to test the AIAI quantitatively. The 56 Ni mass derived from AIAI using the observed spectra as inputs for this subset agrees with the radioactive decay rate of 56 Ni. AIAI reveals that a spectral signature near 3890 Å is related to the Niii4067Å line, and the 56 Ni mass deduced from AIAI is found to be correlated with the light-curve shapes of SNe Ia, with SNe Ia with broader light curves showing larger 56 Ni mass in the envelope above the photosphere. AIAI enables spectral data of SNe to be quantitatively analyzed under theoretical frameworks based on well-defined physical assumptions.

Astronomy & Astrophysics↗
DOE OSTI2024

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

We study the ultrafast time evolution of cyclobutanone excited to the singlet n → Rydberg state through non-adiabatic surface-hopping simulationsperformed at extended multi-state complete active space second-order perturbation (XMS-CASPT2) level of theory. These dynamics predict relaxation to the ground-state with a timescale of 822 ± 45 fs with minimal involvement of the triplets. The major relaxation path to the ground-state involves a three-state degeneracy region and leads to a variety of fragmented photoproducts. We simulate the resulting time-resolved electron-diffraction spectra, which track the relaxation of the excited state and the formation of various photoproducts in the ground state.

Chemistry↗
DOE OSTI2023

Vibro-impact analysis and characterization of pipeline conveying fluids with multi-segmented motion-limiting constraints

Previous studies of the cantilevered pipeline conveying fluid system have included motion-limiting constraints in the form of trilinear springs. While this is desirable in experimental scenarios, it may not be representative of real-world applications. Therefore, here, this study focuses on multi-segmented motion-limiting constraints. As this type of motion-limiting constraint has not been investigated with a cantilevered pipeline system, a wide variety of outer and inner constraint stiffness and constraint gap sizes are investigated in this study to gain a comprehensive understanding of how the multi-segmented constraints affect the dynamics of the cantilevered pipeline. In this effort, bifurcation diagrams, phase portraits, Poincare maps, time histories, and power spectra are used to investigate the dynamics of the system, and the fluid flow speeds where dynamic characteristics are considered. In general, it is found that critical flow speeds like when the pipe sticks in the constraints are reduced as the constraint stiffnesses are increased. Additionally, the sticking flow speed occurred at lower flow speeds as the gap sizes of the inner and outer constraints decrease, and a larger constraint offset results in a smaller inner gap size leading to critical behaviors occurring at earlier flow speeds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra

Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here, we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is applicable to systems with large numbers of excited states and complex chemical environments. We achieve this by representing the initial conditions as sums of pure states and unfolding multi-time correlation functions into the Schrödinger picture. By doing this, we show that one can obtain significant improvements in accuracy over the previously used projected Ehrenfest approach and that these benefits are particularly pronounced in cases where the initial condition is a coherence between excited states. While such initial conditions do not arise when calculating linear electronic spectra, they play a vital role in capturing multidimensional spectroscopies. We demonstrate the performance of our method by showing that it is able to quantitatively capture the exact linear, 2D electronic spectroscopy, and pump–probe spectra for a Frenkel exciton model in slow bath regimes and is even able to reproduce the main spectral features in fast bath regimes.

Chemistry↗
DOE OSTI2024

A lanthanide-rich kilonova in the aftermath of a long gamma-ray burst

Observationally, kilonovae are astrophysical transients powered by the radioactive decay of nuclei heavier than iron, thought to be synthesized in the merger of two compact objects. Over the first few days, the kilonova evolution is dominated by a large number of radioactive isotopes contributing to the heating rate. On timescales of weeks to months, its behaviour is predicted to differ depending on the ejecta composition and the merger remnant. Previous work has shown that the kilonova associated with gamma-ray burst 230307A is similar to kilonova AT2017gfo, and mid-infrared spectra revealed an emission line at 2.15 micrometres that was attributed to tellurium. Here, in this study, we report a multi-wavelength analysis, including publicly available James Webb Space Telescope data and our own Hubble Space Telescope data, for the same gamma-ray burst. We model its evolution up to two months after the burst and show that, at these late times, the recession of the photospheric radius and the rapidly decaying bolometric luminosity (L bol ∝ t −2.7±0.4 , where t is time) support the recombination of lanthanide-rich ejecta as they cool.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Stars of the HETDEX Survey. I. Radial Velocities and Metal-poor Stars from Low-resolution Stellar Spectra

The Hobby–Eberly Telescope Dark Energy Experiment (HETDEX) is an unbiased, massively multiplexed spectroscopic survey, designed to measure the expansion history of the universe through low-resolution ( R ~ 750) spectra of Ly α emitters. In its search for these galaxies, HETDEX will also observe a few times 10 5 stars. In this paper, we present the first stellar value-added catalog within the internal second data release of the HETDEX Survey (HDR2). The new catalog contains 120,571 low-resolution spectra for 98,736 unique stars between 10 < G < 22 spread across the HETDEX footprint at relatively high ( b ~ 60°) Galactic latitudes. With these spectra, we measure radial velocities (RVs) for ~42,000 unique FGK-type stars in the catalog and show that the HETDEX spectra are sufficient to constrain these RVs with a 1 σ precision of 28.0 km s -1 and bias of 3.5 km s -1 with respect to the Large Sky Area Multi-Object Fibre Spectroscopic Telescope surveys and 1 σ precision of 27.5 km s -1 and bias of 14.0 km s -1 compared to the Sloan Extension for Galactic Understanding and Exploration survey. Since these RVs are for faint ( G ≥ 16) stars, they will be complementary to Gaia. Using t-Distributed Stochastic Neighbor Embedding (tSNE), we also demonstrate that the HETDEX spectra can be used to determine a star’s T eff , and log g and its [Fe/H]. With the tSNE projection of the FGK-type stars with HETDEX spectra we also identify 416 new candidate metal-poor ([Fe/H] < -1 dex) stars for future study. These encouraging results illustrate the utility of future low-resolution stellar spectroscopic surveys.

Astronomy & Astrophysics↗
DOE OSTI2022

Enhanced analysis of experimental x-ray spectra through deep learning

X-ray spectroscopic data from high-energy-density laser-produced plasmas has long required thorough, time-consuming analysis to extract meaningful source conditions. There are often confounding factors due to rapidly evolving states and finite spatial gradients (e.g., the existence of multi-temperature, multi-density, multi-ionization states, etc.) that make spectral measurements and analysis difficult. Here, in this paper, we demonstrate how deep learning can be applied to enhance x-ray spectral data analysis in both speed and intricacy. Neural networks (NNs) are trained on ensemble atomic physics simulations so that they can subsequently construct a model capable of extracting plasma parameters directly from experimental spectra. Through deep learning, the models can extract temperature distributions as opposed to single or dual temperature/density fits from standard trial-and-error atomic modeling at a significantly reduced computational cost compared to traditional trial-and-error methods. These NNs are envisioned to be deployed with high repetition rate x-ray spectrometers in order to provide detailed real-time analysis of experimental spectra.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗
DOE OSTI2020

Confronting Dark Matter with the Multiwavelength Sky (Final Technical Report)

The existence of dark matter is a key clue to new fundamental physics, yet its nature and non-gravitational interactions remain mysterious. In the course of this five-year project (spanning July 2015 - July 2020), we have developed novel analysis techniques to separate dark matter signals from astrophysical backgrounds in the inner Galaxy, and measured hitherto-unknown properties of the Fermi Bubbles and the Galactic Center excess in gamma-rays from the inner Milky Way. We have improved predictions for the spatial distribution and energy spectra of photon signals from dark matter, and set new limits from astrophysical and cosmological datasets on dark matter inhabiting complex dark sectors, multi-particle dark matter annihilation, and tiny primordial black holes. We have successfully adapted effective field theory techniques from collider physics to make high-precision predictions for signals from heavy weakly-interacting DM, allowing us to essentially exclude the possibility that DM is a thermal wino, and have discovered novel theoretical and observational implications for dark matter bound states and self-interactions. We have developed a comprehensive public code package for modeling the effects of exotic energy injections, such as from dark matter annihilation and decay, on the ionization and temperature history of the early cosmos, and have used these tools to set robust, powerful and broadly-applicable constraints on models of light dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Structural characterization and biological activity of an α-glucan from the mollusk Marcia hiantina (Lamarck, 1818)

Marcia hiantina (Mollusca, Bivalvia) (Lamarck, 1818), is an edible clam mainly distributed along the tropical coastal regions. Recent researches have demonstrated that clams can possess compounds, including polysaccharides, with a wide range of biological actions including antioxidant, immunomodulatory and antitumor activities. Here an α-glucan was isolated from M. hiantina by hot water, purified by anion exchange chromatography, and its structure was characterized by a combination of multiple nuclear magnetic resonance (NMR) methods (1D 1 H, 1 H- 1 H COSY, 1 H- 1 H TOCSY, 1 H- 1 H NOESY, 1 H- 13 C HSQC and 1 H- 13 C HSQC-NOESY spectra), gas chromatography-mass spectrometry, and high performance size exclusion chromatography (HPSEC). The analysis from NMR, monosaccharide composition, methylation analyses and HPSEC combined with multi angle light scattering (MALS) of M. hiantina-derived α-glycan confirmed a branched polysaccharide exclusively composed of glucose (Glc), mostly 4-linked in its backbone, branched occasionally at 6-positions, and having a molecular weight of ~ 570 kDa. The mollusk α-glucan was subjected to four cell-based assays: (i) viability of three cell lines (RAW264.7, HaCaT, and HT-29), (ii) activity on lipopolysaccharide (LPS)-induced prostaglandin production in RAW264.7 cells, (iii) inhibitory activities of in H 2 O 2 - and LPS-induced reactive oxygen species (ROS) production in HMC3 cells, and (iv) HaCaT cell proliferation. Furthermore, results have indicated no cytotoxicity, potent inhibition of both H 2 O 2 - and LPS-induced ROS, and potent cell proliferative activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution

Ensembles of ab initio parameterized Frenkel-exciton model Hamiltonians for different perylene diimide dimer systems are used, together with various dissipative quantum dynamics approaches, to study the influence of the solvation environment and fluctuations in chromophore relative orientation and packing on the vibronic spectra of two different dimer systems: a π-stacked dimer in aqueous solution in which the relative chromophore geometry is strongly confined by a phosphate bridge and a side-by-side dimer in dichloromethane involving a more flexible alkyne bridge that allows quasi-free rotation of the chromophores relative to one another. These entirely first-principles calculations are found to accurately reproduce the main features of the experimental absorption spectra, providing a detailed mechanistic understanding of how the structural fluctuations and environmental interactions influence the vibronic dynamics and spectroscopy of solutions of these multi-chromophore complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗