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DOE OSTI2021

Structure of high-lying levels populated in the 96 Y → 96 Zr β decay

The nature of the high-lying final levels of the 96 Y gs β decay, one of the three most important contributors to the high-energy reactor antineutrino spectrum, has been investigated in high-resolution γ-ray spectroscopy following the β decay as well as in a campaign of inelastic photon scattering experiments. The comprehensive approach establishes 1 - levels associated with the Pygmy Dipole Resonance as high-lying final levels in the β decay. Branching ratios extracted from β decay complement photon scattering and allow the absolute E1 excitation strength to be determined for levels populated in both reactions. The combined data represents a comprehensive approach to the wavefunction of the 1 - levels below the Qβ value, which are investigated in the Quasiparticle Phonon Model. The calculations reveal that the components populated in β decay contribute only with small amplitudes to the complex wavefunction of these 1 - levels. A comparison of the β decay results to data from total absorption γ -ray spectroscopy demonstrates a good agreement between both measurements.

Pygmy dipole resonance↗

NASA NTRS2014

New Worlds / New Horizons Science with an X-ray Astrophysics Probe

In 2013 NASA commenced a design study for an X-ray Astrophysics Probe to address the X-ray science goals and program prioritizations of the Decadal Survey New World New Horizons (NWNH) with a cost cap of approximately $1B. Both the NWNH report and 2011 NASA X-ray mission concept study found that high-resolution X-ray spectroscopy performed with an X-ray microcalorimeter would enable the most highly rated NWNH X-ray science. Here we highlight some potential science topics, namely: 1) a direct, strong-field test of General Relativity via the study of accretion onto black holes through relativistic broadened Fe lines and their reverberation in response to changing hard X-ray continuum, 2) understanding the evolution of galaxies and clusters by mapping temperatures, abundances and dynamics in hot gas, 3) revealing the physics of accretion onto stellar-mass black holes from companion stars and the equation of state of neutron stars through timing studies and time-resolved spectroscopy of X-ray binaries and 4) feedback from AGN and star formation shown in galaxy-scale winds and jets. In addition to these high-priority goals, an X-ray astrophysics probe would be a general-purpose observatory that will result in invaluable data for other NWNH topics such as stellar astrophysics, protostars and their impact on protoplanetary systems, X-ray spectroscopy of transient phenomena such as high-z gamma-ray bursts and tidal capture of stars by massive black holes, and searches for dark matter decay.

Smith, Randall K.↗

DOE OSTI2023

Laser Ablation-Capillary Absorption Spectroscopy: A novel approach for high throughput and increased spatial resolution measurements of δ 13 C in plant-soil systems

Spatial and temporal heterogeneity of nutrient exchange within the rhizosphere is a topic of increasing interest, although challenging to study due to limits in existing analytical capabilities. Here, we developed and demonstrated a new approach applying laser ablation sample introduction to capillary absorption spectroscopy (LA-CAS) to characterize carbon isotopic distribution within plant tissues, rhizosphere, and soil. We exposed switchgrass plants to 13 CO 2 to allow tracing of 13 C-labelled photosynthates within plant biomass and into the associated soil. The LA-CAS methods we describe leverage continuous measurements of a sample stream derived from laser ablation line scans (10-25 µm in width) over a sample surface which enables the user to produce an isotope map with a) higher data density or b) over larger spatial areas versus previously existing techniques. This versatility of LA-CAS is assessed through testing of a range of laser parameters (spot size, scan rates) on various materials (soil, plant biomass/tissues, and rhizosphere). Here, we demonstrate the ability of LA-CAS to provide near instantaneous $δ$ 13 C measurements over isotopically distinct surfaces to enable high spatially resolved mapping of 13 C-labelled material within the rhizosphere. Applying LA-CAS analysis to plant biomass, we observed higher $δ$ 13 C values concentrated within phloem structures, consistent with localized photosynthate transport. When mapping across the rhizosphere, 13 C-enriched soil was typically present within 5-10µm of root boundaries with a steep spatial increase in $δ$ 13 C when the scan approached the middle of the root. As with all LA approaches, care is required to ensure accurate results as phenomena linked to ablation, combustion, and isotopic measurement can impart artifacts if not carefully controlled. Still, taken as a whole, our demonstrations highlight the increased sample throughput, improved data density, and enhanced $δ$ 13 C capability of LA-CAS versus other LA techniques and emphasize the role this method can play in future plant and rhizosphere related studies.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

Infrared spectroscopy of IRC + 10420

High resolution 1.6, 3.3 and 4.6 micron spectra were obtained on the F8 supergiant star IRC + 10420 on June 9-11, 1984, using the 4 m Mayall telescope and Fourier Transform Spectrometer at Kitt Peak. IRC + 10420 is distinguished by its hydrogen maser, unusual for stars of this type. The measured column densities of CO led to an estimated isotopic carbon ratio of 7-11, supporting a model of the object as a highly evolved star. The redshift is interpreted as due to scattering by outward-moving circumstellar dust grains. The IR spectrum of IRC + 10420 suggests that the object is a post-asymptotic branch star still surrounded by the thick dust shell it produced while it was much cooler.

Fix, John D.↗

NASA NTRS2018

Comet C/2013 V5 (Oukaimeden): Evidence for Depleted Organic Volatiles and Compositional Heterogeneity as Revealed through Infrared Spectroscopy

We obtained high-resolution (lambda divided by delta times lambda equals approximately 25,000) pre-perihelion spectra of Comet C/2013 V5 (Oukaimeden) using NIRSPEC at Keck II on UT 2014 September 5-6, and CSHELL (Cryogenic Echelle Spectrograph) at the NASA-Infrared Telescope Facility on September 11-13, altogether spanning a range in heliocentric distance R (sub h) equals 0.789-0.698 astronomical units. We report water production rates, and production rates and abundance ratios relative to co-measured H2O for eight trace molecules: CO, H2CO, CH3OH, CH4, C2H2, C2H6, HCN, and NH3. Our measured water production rates from NIRSPEC ( Near Infra-Red Spectrograph) and CSHELL observations remained relatively constant and were close to those from SOHO (Solar and Heliospheric Observatory) / Solar Wind Anisotropies observations that encompassed our dates, suggesting H2O production dominated by release directly from or within approximately 2000 kilometers of the nucleus. All trace volatiles were depleted relative to their respective median abundances among comets, excepting NH3, which was consistent with its median abundance. Most surprising were pronounced increases in abundance ratios for CH3OH (by 51 percent relative to simultaneously measured H2O) and especially C2H6 (by 87 percent) between September 5 and 6. On September 5, C2H6 was severely depleted, consistent with its lowest abundance yet measured for any comet. It also tracked the spatial profile of H2O, suggesting C2H6 was associated with a polar ice phase dominating gas production. On September 6, C2H6 was only moderately depleted and was spatially distinct from H2O, suggesting both polar- and nonpolar-dominated ice phases contributed to the activity then. Our results are consistent with a nonhomogeneous volatile composition for C/2013V5, implying differential processing of its constituent ices.

DiSanti, Michael A.↗

NASA NTRS2019

Surface Biology & Geology Pathfinder Data Analysis Pipeline

NASA's future global orbital mission, currently in development as the Surface Biology and Geology (SBG) Designated Observable study, will acquire relatively high resolution solar-reflected spectroscopy and thermal infrared observations. Innovative processes must be utilized for handling the high volume of data anticipated to be collected, which is anticipated to exceed 100 terabytes/day, greater than NASA's total extant airborne hyperspectral data collection. Collecting, processing/re-processing, disseminating, and exploiting this volume of data presents new challenges. To begin addressing them, NASA is drawing upon the expertise developed from its astrophysics programs to address Earth science and applications. Specifically, NASA is adapting the science processing operations technology developed for the Kepler and TESS planet-hunting missions for imaging spectroscopy data processing. This technology development has been the foundation for the remarkable scientific successes of Kepler and TESS. The Kepler/TESS data processing technology provides a scalable architecture for robust, repeatable, and replicable science and application products while enabling the Earth science community to develop, test, and implement new algorithms. Our effort to leverage this existing capability has begun by ingesting data and applying workflows from the EO-1/Hyperion 17-year mission archive that provides globally sampled visible through shortwave infrared spectra that are representative of SBG data types and volumes. This pathfinding data processing system will help define the solutions to processing SBG data volumes and will enable the scientific community to interact with the data and processing pipeline to create new science products.

Jenkins, Jon↗

NASA NTRS2020

The XRISM Science Data Center: Optimizing the Scientific Return from a Unique X-ray Observatory

The X-Ray Imaging and Spectroscopy Mission, XRISM, is currently scheduled to launch in 2022 with the objective of building on the brief, but significant, successes of the ASTRO-H (Hitomi) mission in solving outstanding astrophysical questions using high resolution X-ray spectroscopy. The XRISM Science Operations Team (SOT) consists of the JAXA-led Science Operations Center (SOC) and NASA-led Science Data Center (SDC), which work together to optimize the scientific output from the Resolve high-resolution spectrometer and the Xtend wide-field imager through planning and scheduling of observations, processing and distribution of data, development and distribution of software tools and the calibration database (CaldB), support of ground and in-flight calibration, and support of XRISM users in their scientific investigations of the energetic universe. Here, we summarize the roles and responsibilities of the SDC and its current status and future plans. The Resolve instrument poses particular challenges due to its unprecedented combination of high spectral resolution and throughput, broad spectral coverage, and relatively small field-of-view and large pixel-size. We highlight those challenges and how they are being met.

XRISM↗

DOE OSTI2020

Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Kα and Valence-to-Core Kβ X-ray Emission Spectroscopy

An extensive experimental and theoretical study of the Kα and Kβ high-resolution X-ray emission spectroscopy (XES) of sulfur-bearing systems is presented here. This study encompasses a wide range of organic and inorganic compounds, including numerous experimental spectra from both prior published work and new measurements. Employing a linear-response time-dependent density functional theory (LR-TDDFT) approach, strong quantitative agreement is found in the calculation of energy shifts of the core-to-core Kα as well as the full range of spectral features in the valence-to-core Kβ spectrum. The ability to accurately calculate the sulfur Kα energy shift supports the use of sulfur Kα XES as a bulk-sensitive tool for assessing sulfur speciation. The fine structure of the sulfur Kβ spectrum, in conjunction with the theoretical results, is shown to be sensitive to the local electronic structure including effects of symmetry, ligand type and number, and, in the case of organosulfur compounds, to the nature of the bonded organic moiety. This agreement between theory and experiment, augmented by the potential for high-access XES measurements with the latest generation of laboratory-based spectrometers, demonstrates the possibility of broad analytical use of XES for sulfur and nearby third-row elements. The effective solution of the forward problem, i.e., successful prediction of detailed spectra from known molecular structure, also suggests future use of supervised machine learning approaches to experimental inference, as has seen recent interest for interpretation of X-ray absorption near-edge structure (XANES).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Spatial Heterodyne Spectroscopy - Laboratory tests of field widened, multiple order, and vacuum ultraviolet systems

We describe a new instrumental technique for interference spectroscopy, Spatial Heterodyne Spectroscopy (SHS), which promises to extend into the FUV (1200 A - 2000 A) spectral region the large throughput advantage at high spectral resolution usually associated with Fabry-Perot and Michelson interferometers. In addition, SHS systems are compact in size, can be field-widened to increase their throughput advantage even further, and have no moving parts. SHS appears to be well suited for high resolution, space-based spectroscopy of faint interstellar emission lines in the FUV. In this paper we review the first proof-of-concept laboratory demonstrations of a field widened SHS configuration and a multiple order SHS system, which extends the spectral range of the basic device and present new results of SHS performance in the VUV. The design of an SHS system capable of obtaining velocity resolved spectra of the CIV 1550 doublet from the interstellar medium is also discussed.

Harlander, J.↗

DOE OSTI2022

Spectroscopy-based isotopic (δ 13 C) analysis for high spatial resolution of carbon exchange in the rhizosphere

The rhizosphere is a highly dynamic zone bridging plant roots with needed nutrient resources in soil. While the rhizosphere may be small, it has a disproportionally large impact on plant success and biomass production. A suite of rhizosphere-hosted microbial and geochemical interactions facilitate nutrient acquisition by plant roots, and, in turn, the roots stimulate these processes by supplying organic carbon into the rhizosphere. The small physical dimensions of the rhizosphere, however, can constrain efforts to elucidate key carbon exchange processes and their spatial extent and localization. We present a method for spatially resolved δ 13 C analysis of rhizosphere samples by coupling laser ablation (LA) sampling with isotopic analysis using capillary absorption spectroscopy (CAS) which differs from conventional mass spectrometer (MS) approaches. The CAS system has high sensitivity (requires fewer nanomoles of CO 2 per analysis) than comparable MS systems, which enables reduced sample size requirements to thereby improve spatial resolution (from 25 μm to as low as a projected 5 μm spatial resolution). We demonstrate the utility of CAS using rhizosphere samples from switchgrass plants exposed to 13 CO 2 . As a result, this technique will provide a capability for tracking the extent and spatial distribution of root exudate into the rhizosphere at highly detailed spatial scales.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2019

High Temperature Superconductor Lead Assemblies for XRISM

The RESOLVE instrument on the upcoming XRISM mission is a rebuild of the SXS instrument that successfully demonstrated high resolution X-ray spectroscopy on the Hitomi mission using a microcalorimeter array at 50 mK. As with SXS, the RESOLVE instrument requires High Temperature Superconductor (HTS) lead assemblies to carry high current to the Adiabatic Demagnetization Refrigerator (ADR) while meeting a very stringent heat conductance budget. For the RESOLVE HTS lead assemblies, we have used new materials and processes to improve the stability and consistency of solder joints to the HTS material. We have also designed a new thermal strap that eliminates stress concentrations on the HTS tapes. We present the results of testing on the engineering model and flight model units, as well as the results of long term testing on prototype solder joints.

Canavan, Edgar R.↗

NASA NTRS2019

Lynx X-Ray Microcalorimeter Cryogenic System

The Lynx x-ray microcalorimeter instrument on the Lynx X-ray Observatory requires a state-of-the-art cryogenic system to enable high-precision and high-resolution x-ray spectroscopy. The cryogenic system and components described provide the required environment using cooling technologies that are already at relatively high technology readiness levels and are progressing toward flight-compatible subsystems. These subsystems comprise a cryostat, a 4.5-K mechanical cryocooler, and an adiabatic demagnetization refrigerator that provides substantial cooling power at 50 mK.

DiPirro, Michael↗

DOE OSTI2022

Maximum Likelihood Spectrum Decomposition for Isotope Identification and Quantification

A spectral decomposition method has been implemented to identify and quantify isotopic source terms in high-resolution gamma-ray spectroscopy in static geometry and shielding scenarios. Monte Carlo simulations were used to build the response matrix of a shielded high-purity germanium detector monitoring an effluent stream with a Marinelli configuration. The decomposition technique was applied to a series of calibration spectra taken with the detector using a multi-nuclide standard. These results are compared with decay-corrected values from the calibration certificate. For most nuclei in the standard ( 241 Am, 109 Cd, 137 Cs, and 60 Co), the deviations from the certificate values were generally no more than 6% with a few outliers as high as 10%. Furthermore, for 57 Co, the radionuclide with the lowest activity, the deviations from the standard reached as high as 25%, driven by the meager statistics in the calibration spectra. In addition, a complete treatment of error propagation for the technique is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

HYSCORE, a variant of two-dimensional ESEEM spectroscopy, is currently one of the most effective tools in high-resolution solid-state EPR spectroscopy. Our systematic studies of hydrogen bonds with semiquinones in 15 N-labeled proteins have previously provided us with an extensive collection of 15 N HYSCORE spectra produced by N–H…O nitrogen donors. Examination of these spectra has indicated in several cases lineshape distortions not described by available theoretical models. We were able to explain all observed artificial phenomena in the 15 N spectra of semiquinones considering a single mechanism—strain of the isotropic hyperfine interaction. In this review article, we introduce the HYSCORE experiment and the theoretical background for spectra of I = 1/2 nuclei in orientation-disordered samples. We then present a description of the observed lineshape distortions and an explanation of the hyperfine strain’s influence on the experimental spectra. In the final part of the article, we discuss (i) similar lineshape distortions found in previously published spectra from 15 N, 29 Si, 31 P, and 57 Fe nuclei that can be explained using the approach applied for the analysis of the 15 N spectra of semiquinones, and (ii) a recently published analysis of 31P spectra with a different type of lineshape distortion based on a more sophisticated method, where the strength of anisotropic coupling is correlated with the sign and value of the isotropic constant in different conformations of a Cu(II) complex.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS1986

The high energy transmission grating spectrometer for AXAF

Attention is given to a high energy transmission grating spectrometer that operates over the range 0.4-8 keV, giving resolving powers of 100-1000 and effective areas of 10-200 sq cm. The instrument, which is part of the MIT high resolution X-ray spectroscopy investigation, consists of a single array of grating facets of two types: medium energy gratings of 0.6-micron period, 0.5-micron thick silver mounted behind the outer three AXAF mirrors, and high energy gratings of 0.2-micron period, 1.0-micron thick gold mounted behind the inner three mirrors. The gratings are oriented so as to correct for coma and so that the medium and high energy spectra form a shallow 'X' at the AXAF focal plane. Likely targets include normal stars, binary X-ray sources, active galactic nuclei and quasars. The HETGS can also be used to give moderate resolution spectra of slightly extended sources and monochromatic images of sources with strong lines, such as supernova remnants in nearby galaxies.

Canizares, C. R.↗

DOE OSTI2024

The XRISM first-light observation: Velocity structure and thermal properties of the supernova remnant N 132D

Abstract We present an initial analysis of the X-Ray Imaging and Spectroscopy Mission (XRISM) first-light observation of the supernova remnant (SNR) N 132D in the Large Magellanic Cloud. The Resolve microcalorimeter has obtained the first high-resolution spectrum in the 1.6–10 keV band, which contains K-shell emission lines of Si, S, Ar, Ca, and Fe. We find that the Si and S lines are relatively narrow, with a broadening represented by a Gaussian-like velocity dispersion of $\sigma _v \sim 450$ km s$^{-1}$. However, the Fe He$\alpha$ lines are substantially broadened with $\sigma _v \sim 1670$ km s$^{-1}$. This broadening can be explained by a combination of the thermal Doppler effect due to the high ion temperature and the kinematic Doppler effect due to the SNR expansion. Assuming that the Fe He$\alpha$ emission originates predominantly from the supernova ejecta, we estimate the reverse shock velocity at the time when the bulk of the Fe ejecta were shock heated to be $-1000 \lesssim V_{\rm rs}$ (km s$^{-1}$) $\lesssim 3300$ (in the observer frame). We also find that Fe Ly$\alpha$ emission is redshifted with a bulk velocity of $\sim 890$ km s$^{-1}$, substantially larger than the radial velocity of the local interstellar medium surrounding N 132D. These results demonstrate that high-resolution X-ray spectroscopy is capable of providing constraints on the evolutionary stage, geometry, and velocity distribution of SNRs.

individual objects↗

DOE OSTI2022

Influence of Polar Mutations on the Electronic and Structural Properties of Q A –· in Bacterial Reaction Centers

Reaction centers from Rb. sphaeroides with residue M265 mutated from isoleucine to threonine, serine, and asparagine (M265IT, M265IS, and M265IN, respectively) in the Q A –· state are studied by high-resolution ESEEM and ENDOR spectroscopies to investigate the structural characteristics of these mutants influencing the redox properties of the Q A site. All three mutants decrease the redox midpoint potential (E m ) of Q A by ~0.1 V, yet the mechanism for this drop in E m is unclear. In this work, we examine (i) the hydrogen bonding interactions between Q A –· and residues histidine M219 and alanine M260, (ii) the electron spin density distribution of the semiquinone, and (iii) the orientations of the ubiquinone methoxy substituents. 13 C measurements show no significant contribution of methoxy dihedral angles to the observed decrease in E m for the Q A mutants. Instead, 14 N three-pulse ESEEM data suggest electrostatic or hydrogen bond formation between the mutated M265 side chain and His-M219 N δ may be involved in the observed lowering of the Q A midpoint potential. For mutant M265IN, analysis of the proton hyperfine couplings reveals a weakened hydrogen bond network, resulting in an altered Q A –· spin density distribution. Here, the magnetic resonance study presented here is therefore most consistent with an electrostatic or structural perturbation of the His-M219 N δ hydrogen bond in these mutants as a mechanism for the ~0.1 V decrease in Q A E m .

14 SOLAR ENERGY↗

DOE OSTI2022

Unusual magnetic and transport properties in HoMn 6 Sn 6 kagome magnet

Here, with intricate lattice structures, kagome materials are an excellent platform to study various fascinating topological quantum states. In particular, kagome materials, revealing large responses to external stimuli such as pressure or magnetic field, are subject to special investigation. Here we study the kagome-net HoMn 6 Sn 6 magnet that undergoes paramagnetic to ferrimagnetic transition (below 376 K) and reveals spin-reorientation transition below 200 K. In this compound, we observe the topological Hall effect and substantial contribution of anomalous Hall effect above 100 K. We unveil the pressure effects on magnetic ordering at a low magnetic field from the pressure tunable magnetization measurement. By utilizing high-resolution angle-resolved photoemission spectroscopy, Dirac-like dispersion at the high-symmetry point K is revealed in the vicinity of the Fermi level, which is well supported by the first-principles calculations. Our investigation will pave the way to understanding the magnetotransport and electronic properties of various rare-earth-based kagome magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗