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DOE OSTI2022

In Situ XAFS, XRD, and DFT Characterization of the Sulfur Adsorption Sites on Cu and Ce Exchanged Y Zeolites

Adsorptive desulfurization with Cu and Ce ion-exchanged Y zeolite (CuCeY) has proven to be an effective method for the removal of sulfur compounds from hydrocarbon fuels. In this study, Cu and Ce exchanged Y materials including CuY, CeY, and CuCeY were prepared and examined to investigate the mechanism behind the superior sulfur adsorption and selectivity of CuCeY. In situ conditions were used to study the materials as prepared for optimal desulfurization. X-ray diffraction (XRD) confirmed the absence of large well-ordered crystalline phases from metallic or oxide Cu and Ce after the reduction of the samples. The oxidation states and local environments of Cu and Ce were determined using X-ray adsorption fine structure (XAFS) analysis and correlated to theoretical findings obtained from density functional theory (DFT) calculations. XAFS data indicate the successful reduction of Cu species to Cu + and Cu o , and Ce to Ce 3+ . Analysis of XAFS spectra located Cu and Ce within the Y zeolite framework with Cu cations in the six-member ring sites and as small metallic Cu clusters. Ce cations were found to occupy both six-member ring and hexagonal prism sites. Furthermore, these results reveal the structure of CuCeY as prepared for desulfurization and provide insight into its superior sulfur adsorption performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Response of 11 B enriched ZrB 2 ultra-high temperature ceramic to neutron irradiation at elevated temperatures

ZrB 2 , an ultra-high temperature ceramic (UHTC) is being considered for use in fusion reactor first-wall structures, yet its response to irradiation remains poorly understood. This study employed scanning/transmission electron microscopy (S/TEM), synchrotron X-ray diffraction (XRD), finite element calculations, and thermal property measurements to thoroughly investigate the neutron-irradiation effects on 11 B-enriched ZrB 2 . Neutron irradiations were conducted at 220 °C and 620 °C, with a neutron fluence of 2.2 × 10 25 neutron/m 2 (energy > 0.1 MeV), resulting in 3.9 dpa and 4200 appm He. The study revealed the unusual prevalence of prism loops and a > c anisotropic lattice swelling, likely linked to the low c/a ratio of ZrB 2 , leading to grain boundary microcracking. Reducing the grain sizes was effective in reducing intergranular cracking and macroscopic swelling. The observation of cavities in ZrB 2 irradiated at 620 °C, as opposed to 220 °C, prompts questions about the temperature at which vacancies in ZrB 2 become mobile, and the role of neutron absorption by 10 B in elevating irradiation temperatures. Isotopic enrichment in 11 B proves to be a viable strategy for mitigating helium production in transition-metal diborides, which is a critical consideration for nuclear applications. Irradiation-induced defects reduce the thermal diffusivity and conductivity of ZrB 2 by a factor of 4–9, which has important implications for its role as a plasma-facing material in fusion reactors that drive high heat fluxes through first-wall materials. Here, this comprehensive study lays the foundation for understanding ZrB 2 behavior under neutron irradiation and highlights important phenomena to consider for various material applications.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Time-Resolved UV Spectra of Pulsars with HST/STIS

We have used HST/STIS to observe the young Crab pulsar and the middle-aged PSR B0656+14. The Crab pulsar was observed in both the near- and far-UV, and together with ground-based data we establish a spectrum that covers 1140-9250 A. A flat spectrum with a power-law index of 0.11 +/- 0.04 fits the entire spectral region. With the time-tag mode of the spectrograph we obtain the pulse profile, and show that the near- and far-UV profiles are similar, although the primary peak is marginally narrower. In the far-UV spectrum we also see evidence of blueshifted absorption in C IV 1550 A out to 2500km/s, which could be a sign of the long-debated fast shell around the pulsar. PSR B0656+14 was observed using the prism mode of STIS/MAMA in the near-UV, and with this observation we have made it the first middle-aged for which a UV pulse profile has been established. Preliminary analysis shows two distinct pulses per the pulsar period in near-UV, which is in contrast to a single pulse detected in radio and soft X-ray ranges.

Gull, Theodore R.↗

NASA NTRS1977

A moderate-resolution, wide-band, astronomical echelle spectrograph

An echelle spectrograph is described which is specifically designed for use on a 52-in. f/7.6 telescope as an instrument optimally suited for studying spectra of the faint optical counterparts to X-ray stars at moderate spectral resolution. The spectrograph is also able to accomodate a two-dimensional photon-tagging panoramic image detector so that high-time-resolution studies of the spectra of variable stars can be carried out. The equations for echelle spectrographs are summarized, and some features of the present instrument are discussed. These include its prism cross-disperser, small elliptical flat mirror, and unusually high efficiency. An iron-argon calibration spectrum obtained by pressing the film against the output fiber optics of a three-stage electrostatically focused image intensifier, a spectrum of P Cygni taken by placing the film directly in the image plane of the spectrograph, and a photon-counted image of a small section of an echellogram produced during an observation of the Ring nebula in Lyra are provided to illustrate the performance of the instrument.

Bardas, D.↗

DOE OSTI2025

Structural Investigation of Six Quinary Sulfides Synthesized via the Flux-Assisted Boron-Chalcogen Mixture (BCM) Method: Eu 2+ Containing Members of the RE 3 MTQ 7 (M and T = Transition or Main Group Metals, Q = Chalcogens) Family

For this work, a series of six quinary rare-earth sulfides Ce 4+ 1.85 Eu 2+ 1.15 Na 0.30 SiS 7 , Ce 4+ 1.91 Eu 2+ 1.09 K 0.18 SiS 7 , Ce 4+ 1.96 Eu 2+ 1.04 Rb 0.08 SiS 7 , Ce 4+ 1.98 Eu 2+ 1.02 Cs 0.05 SiS 7 , Ce 4+ 1.97 Eu 2+ 1.03 Ag 0.06 SiS 7 , and Ce 4+ 1.50 Eu 2+ 1.50 CuSiS 7 were obtained in an alkali iodide flux using the boron-chalcogen mixture (BCM) method. Single crystal X-ray diffraction was used to determine the structures of the high quality single crystals that were grown; their elemental compositions were confirmed by energy-dispersive spectroscopy (EDS). The compounds crystallize in the hexagonal crystal system in the noncentrosymmetric space group P63. The crystal structure consists of a three-dimensional network composed of mixed cerium and europium bicapped trigonal prisms, isolated SiS4 tetrahedra, and monovalent metals (Na, K, Rb, Cs, Ag, and Cu) located in cavities created by linked Ce/EuS 8 polyhedra. The structures are charge-balanced when Ce and Eu are in their +4 and +2 oxidation states, respectively. The effective magnetic moment of Ce 1.50 4+ Eu 1.50 2+ CuSiS 7 determined from the temperature dependence of the magnetic susceptibility data is consistent with the presence of Ce 4+ and Eu 2+ . Clear correlations between the alkali ion site occupancy, the ionic radius of the alkali cations, and the average bond length of Ce 4+ /Eu 2+ –S, were established. UV–vis diffuse reflectance data were collected for Ce 1.50 4+ Eu 1.50 2+ CuSiS 7 and a band gap of 1.9(1) eV was established.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

High redshift QSOs and the x ray background

ROSAT pointed observations were made of 9 QSO's from the Large Bright Quasar Survey (LBQS). The LBQS is based on machine measurement of objective prism plates taken with the UK Schmidt Telescope. Software has been used to select QSO's by both color and by the presence of spectral features and continuum breaks. The probability of detection can be calculated as a function of magnitude, redshift and spectral features, and the completeness of the survey can be accurately estimated. Nine out of 1040 QSO's in the LBQS have z greater than 3. The observations will provide an important data point in the X-ray luminosity function of QSO's at high redshift. The QSO's with z greater than 3 span less than a magnitude in M(sub B), so can be combined as a homogeneous sample. This analysis is only possible with a sample drawn from a large and complete catalog such as the LBQS. Four of the 9 QSO's that were observed with the ROSAT PSPC for this proposal were detected, including one of the most luminous X-ray sources ever observed. The April 1992 version of the PROS DETECT package was used to reduce the data. The results have been used to search for evolution of the X-ray properties of QSO's in redshift. The 9 QSO's lie in the range -28.7 less than M(sub B) less than -27.8. When combined with data for 16 QSO's in a similar luminosity range at lower redshift correlations with luminosity and redshift can be separated out. The LBQS sample also yields a new constraint on the contribution of high redshift QSO's to the X-ray background. An initial requirement is knowledge of the X-ray properties (alpha(sub OX)) as a function of redshift. Integration over the evolving luminosity function of the LBQS then gives the QSO contribution to the source counts.

Impey, Chris↗

DOE OSTI2023

Synthesis, crystal and electronic structure of the Zintl phase Ba 16 Sb 11 . A case study uncovering greater structural complexity via monoclinic distortion of the tetragonal Ca 16 Sb 11 structure type

The binary Zintl phase Ba 16 Sb 11 has been synthesized and structurally characterized. Detailed studies via single-crystal X-ray diffraction methods indicate that although Ba 16 Sb 11 appears to crystallize in the tetragonal Ca 16 Sb 11 structure type (space group $P\bar{4}2_1$m with a=13.5647(9) Å, c=12.4124(12)Å, Z=2, R 1 = 3.14%; wR 2 = 4.77%), there exists an extensive structural disorder. Some Ba 16 Sb 11 crystals were found to be monoclinic and the structure was solved and refined in space group P2 1 (a=18.3929(12) Å, b=13.5233(8) Å, c=18.3978(12) Å, β=94.6600(10)°; Z=4, R 1 =5.84 %; wR 2 =9.58 %). The latter corresponds to a 2-fold superstructure of the tetragonal one, which provides a disorder-free structural model. In both descriptions, the disordered tetragonal and the ordered monoclinic superstructure, the basic building units that make up the structure of this Ba-rich compound are pairs of face-shared square antiprisms of Ba atoms, which are centered by Sb atoms. The dimerized antiprisms are linked into parallel chains via square prisms of Ba atoms, which are also centered by Sb atoms. The Zintl concept can be applied in a straightforward manner and as result, the structure of Ba 32 Sb 22 (=2×Ba 16 Sb 11 ) can be rationalized as (Ba 2+ ) 32 (Sb 3– ) 20 [Sb 2 ] 4– . Notably, the partitioning of the valence electrons is done taking into an account the homoatomic Sb–Sb contacts (d=3.01 Å), which can be clearly distinguished in the lower symmetry space group. Electronic structure calculations of Ba 16 Sb 11 are in good accordance with the Zintl rationalization and predict a semiconductor with a band gap of 0.77 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

NASA Tech Briefs, September 2007

Topics covered include; Rapid Fabrication of Carbide Matrix/Carbon Fiber Composites; Coating Thermoelectric Devices To Suppress Sublimation; Ultrahigh-Temperature Ceramics; Improved C/SiC Ceramic Composites Made Using PIP; Coating Carbon Fibers With Platinum; Two-Band, Low-Loss Microwave Window; MCM Polarimetric Radiometers for Planar Arrays; Aperture-Coupled Thin-Membrane L-Band Antenna; WGM-Based Photonic Local Oscillators and Modulators; Focal-Plane Arrays of Quantum-Dot Infrared Photodetectors; Laser Range and Bearing Finder With No Moving Parts; Microrectenna: A Terahertz Antenna and Rectifier on a Chip; Miniature L-Band Radar Transceiver; Robotic Vision-Based Localization in an Urban Environment; Programs for Testing an SSME-Monitoring System; Cathodoluminescent Source of Intense White Light; Displaying and Analyzing Antenna Radiation Patterns; Payload Operations Support Team Tools; Space-Shuttle Emulator Software; Soft Real-Time PID Control on a VME Computer; Analyzing Radio-Frequency Coverage for the ISS; Nanorod-Based Fast-Response Pressure-Sensitive Paints; Capacitors Would Help Protect Against Hypervelocity Impacts; Diaphragm Pump With Resonant Piezoelectric Drive; Improved Quick-Release Pin Mechanism; Designing Rolling-Element Bearings; Reverse-Tangent Injection in a Centrifugal Compressor; Inertial Measurements for Aero-assisted Navigation (IMAN); Analysis of Complex Valve and Feed Systems; Improved Path Planning Onboard the Mars Exploration Rovers; Robust, Flexible Motion Control for the Mars Explorer Rovers; Solar Sail Spaceflight Simulation; Fluorine-Based DRIE of Fused Silica; Mechanical Alloying for Making Thermoelectric Compounds; Process for High-Rate Fabrication of Alumina Nanotemplates; Electroform/Plasma-Spray Laminates for X-Ray Optics; An Automated Flying-Insect Detection System; Calligraphic Poling of Ferroelectric Material; Blackbody Cavity for Calibrations at 200 to 273 K; KML Super Overlay to WMS Translator; High-Performance Tiled WMS and KML Web Server; Modeling of Radiative Transfer in Protostellar Disks; Composite Pulse Tube; Photometric Calibration of Consumer Video Cameras; Criterion for Identifying Vortices in High- Pressure Flows; Amplified Thermionic Cooling Using Arrays of Nanowires; Delamination-Indicating Thermal Barrier Coatings; Preventing Raman Lasing in High-Q WGM Resonators; Procedures for Tuning a Multiresonator Photonic Filter; Robust Mapping of Incoherent Fiber-Optic Bundles; Extended-Range Ultrarefractive 1D Photonic Crystal Prisms; Rapid Analysis of Mass Distribution of Radiation Shielding; Modeling Magnetic Properties in EZTB; Deep Space Network Antenna Logic Controller; Modeling Carbon and Hydrocarbon Molecular Structures in EZTB; BigView Image Viewing on Tiled Displays; and Imaging Sensor Flight and Test Equipment Software.

Source record↗

DOE OSTI2023

Shinkolobweite, from the Shinkolobwe Mine, Democratic Republic of Congo: A New Mineral Containing Uranium in the Rare Pentavalent Oxidation State

ABSTRACT Shinkolobweite, Pb1.333[U5+O(OH)(UO2)5O4.67(OH)5.33](H2O)5, is a new lead uranyl oxide-hydroxide hydrate mineral containing hexavalent and pentavalent uranium from the Shinkolobwe mine, Democratic Republic of Congo. Crystals of shinkolobweite are dark reddish-brown prisms up to 0.5 mm in length, occurring on a matrix of massive uraninite associated with fourmarierite, rutherfordine, soddyite, and sklodowskite. Crystals are translucent with subadamantine luster and light bronze-yellow streak, are flattened on {010}, are elongated on [001], and exhibit the forms {100}, {010}, {101}, and . The mineral is non-fluorescent under both longwave and shortwave ultraviolet illumination. It has a Mohs hardness of ∼2 and exhibits brittle tenacity with perfect cleavage on {010}, imperfect cleavage on {100}, and even fracture. The calculated density is 5.853 g/cm3 based on the empirical formula. Electron probe microanalysis provided the empirical formula Pb1.290U6+4.876U5+1.166O27H16.633 based on 27 O apfu and U5+:U6+ determined by X-ray photoelectron spectroscopy. Shinkolobweite is orthorhombic, superspace group Pnnm(0b0)000, a = 14.4808(4), b = 7.0681(8), c = 11.9423(3) Å, V = 1222.32(15) Å3, modulation wave vector [0 1/3 0], and Z = 2. The structure was refined from 8959 reflections to a final R1 = 0.0736 for all reflections. Uranyl oxide-hydroxide sheets in shinkolobweite adopt the β-U3O8 topology and possess (3 + 1) commensurately modulated ordering that results from the long-range ordering of U5+ and U6+ in the sheet, as well as the position and occupancy of interlayer Pb2+ cations. Observations of a topological transition between α-U3O8 and β-U3O8 type sheets in shinkolobweite supplements our understanding of U5+ mineral oxidation and stability.

Mineralogy↗

NASA NTRS1994

ROSAT observations of the x ray binary HD 154791

We have been surveying the Taurus dark cloud for young stars using a variety of techniques. Two optical proper motion surveys identified 8 new pre-main sequence stars; an IRAS-based program discovered 6 new embedded sources and 4-6 new T Tauri stars. Finally, an optical objective prism survey found 12 new T Tauri stars. Our goal in this project is to examine and compare star formation in the dark clouds: Heiles cloud 2 (HCL2), L1537, L1538, and L1544. HCL2 is a very dense region actively forming young stars and contains 5-6 very young, deeply embedded sources; L1537 and L1538 have no known pre-main sequence stars; L1544 contains 7 optically visible T Tauri stars. These clouds appear roughly similar on optical sky survey plates. We would like to know why some of the clouds are active and why some are not. The first goal of the project is to survey the regions using IR photometry to identify very red pre-main sequence stars and X-ray imaging to identify solar-type young stars missed in the near-IR survey. We will follow up these observations with molecular line surveys to compare the conditions in various clouds with their star formation efficiencies.

Kenyon, Scott J.↗

NASA NTRS1993

New T Tauri stars in Chamaeleon I and Chamaeleon II

A new objective prism survey of the entire Chamaeleon I dark cloud and 2/3 of the Chamaeleon II cloud has uncovered 26 new H-alpha emission line objects that were missed by previous H-alpha plate surveys. The new H-alpha emission line objects have similar IR colors and spatial distributions to the known T Tauri stars in these dark clouds, and could represent the very low mass end of the stellar population in these clouds or an older, less active component to the usual classical T Tauri star population. The new H-alpha survey identified 70 percent of the total known Young Stellar Objects (YSOs) in Cha I, compared with 35 percent for IRAS, and 25 percent from the Einstein X-ray survey. Ten of the new objects are weak-lined stars, with H-alpha equivalent widths less than 10 A. Weak-lined T Tauri stars make up about half of the total population of young stars in the Chamaeleon I cloud, a proportion similar to the Taurus-Auriga cloud. Presented are coordinates, finding charts, and optical and IR photometry of the new emission-line objects.

Hartigan, Patrick↗

NASA NTRS2014

A Solar Aspect System for the HEROES Mission

A new Solar Aspect System (SAS) has been developed to provide the ability to observe the Sun on an existing balloon payload HERO (short for High Energy Replicated Optics). Developed under the HEROES program (High Energy Replicated Optics to Explore the Sun), the SAS aspect system provides solar pointing knowledge in pitch, yaw, and roll. The required precision of these measurements must be better than the HEROES X-ray resolution of approximately 20 arcsec Full Width at Half Maximum (FWHM) so as to not degrade the image resolution. The SAS consists of two separate systems: the Pitch-Yaw Aspect System (PYAS) and the Roll Aspect System (RAS). The PYAS functions by projecting an image of the Sun onto a screen with precision fiducials. A CCD camera takes an image of these fiducials, and an automated algorithm determines the location of the Sun as well as the location of the fiducials. The spacing between fiducials is unique and allows each to be identified so that the location of the Sun on the screen can be precisely determined. The RAS functions by imaging the Earth's horizon in opposite directions using a silvered prism imaged by a CCD camera. The design and first results of the performance of these systems during the HEROES flight which occurred in September 2013 are presented here.

HEROES↗

NASA NTRS2000

Chandra Analysis with "CIAO"

CIAO (Chandra Interactive Analysis of Observations) is the name for the suite of tools and applications developed at the CXC for the analysis of data from the Chandra X-Ray Observatory and other missions. We describe some of the uses of CIAO for the analysis of Chandra (and other) data. There are several innovative aspects of CIAO. The user has the choice of a command line or a graphic-oriented approach. the use of the CXC "Data Model" results in: file-format independence: users have the ability of reading and writing files in FITS, QPOE, and IMH format raw and column filtering and binning can be applied to input file for *all* CIAO tools and applications avoiding the need to generate subsidiary data files on disk all filters are recorded in the "data subspace" of output files which is then recognized in the subsequent analysis. CIAO, in its current release, includes several tools both instrument specific (for ACIS, HRC and grating analysis) and for generic data analysis (data manipulation, source detection, transforms & convolutions, response, and timing) and several applications (Prism, Chips, and Sherpa plus Firstlook, ToolAgent and Filter Window in beta version) .

Elvis, Martin↗

DOE OSTI2025

Measurement and Modeling of Electron Temperature in Laboratory Photoionized Plasmas Relevant to Astrophysics

The electron temperature of photoionized plasmas characterizes the thermalization of photoelectrons, impacts the charge-state distribution, emissivity, and opacity through atomic recombination processes, and is needed to perform detailed comparisons with theory predictions. We discuss temperature measurements in laboratory photoionized plasmas and a comparison with model calculations done with several theory approximations and codes. These include a radiation-hydrodynamics simulation and two nonequilibrium heating and ionization models that tracked the evolution of the internal energy of the electrons. Furthermore, for the same physics model and X-ray flux time history, calculations were performed assuming steady-state or time-dependent conditions. The time history of steady-state results correlates with that of the X-ray flux, while that of the time-dependent cases does not, and it is qualitatively and quantitatively different from the steady-state case. Steady-state results significantly overestimated temperature measurements, while time-dependent results produced better approximations, which suggests the importance of transient effects in the experiment and also the need for time-resolved measurements.

Laboratory astrophysics↗

DOE OSTI2025

VERITAS : A density-functional theory-based multiband kinetic model for understanding x-ray spectroscopy of dense plasmas

X-ray spectroscopy has long been a powerful diagnostic tool for hot, dilute plasmas, providing insights into plasma conditions by measuring line shifts and broadenings of atomic transitions. The technique critically depends on the accuracy of atomic physics models used to interpret spectroscopic measurements for inferring plasma properties such as free-electron density and temperature. Over the past decades, the atomic and plasma physics communities have developed robust atomic physics models to account for various processes in hot, dilute classical plasmas. While these models have been successful in that regime, their applicability becomes uncertain when interpreting x-ray spectroscopy experiments of above-solid-density plasmas. Given that finite-temperature density-functional theory (DFT) offers a more accurate description of dense plasma environments, we present the development of a DFT-based multi-band kinetic model, VERITAS, designed to improve the interpretation of x-ray spectroscopic measurements in high-density plasmas produced by laser-driven spherical implosions. This work details the VERITAS model and its application to both time-integrated and time-resolved x-ray spectra from implosion experiments on OMEGA. The advantages and limitations of the VERITAS model will also be discussed, along with potential directions for advancing x-ray spectroscopy of dense and superdense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

Star counts from the Hubble Space Telescope Snapshot Survey. I - Galactic models

We report a photometric study of stars from 450 fields at high Galactic latitudes that were observed in the Hubble Space Telescope Snapshot Survey to an average limiting apparent magnitude of V = 21.4. There are 166 fields that contain quasars selected in radio, X-ray, and color-excess surveys. This sample of 273 stars is free of selection bias with respect to the density of stars. To within the Poisson errors, the total counts and magnitude distribution of this unbiased sample are in agreement with the Bahcall-Soneira model (Bahcall, 1986). The angular distribution of the faint stars favors, at the 2 sigma level, a somewhat steeper disk luminosity function and a smaller spheroid main-sequence normalization than given by the model. The sample does not have enough statistical power to distinguish between the two-component Bahcall-Soneira model and the three-component model first proposed by Gilmore and Reid (1983), which contains a thick disk. The statistical power of the survey would increase about 15-fold if colors were obtained for the stars: the data probe the main sequences of the disk, thick disk, and spheroid. Models with and without a thick disk could then be distinguished at the 6 sigma level. The HST Snapshot Survey includes an additional 284 fields, 279 of which are centered on quasars that were selected by objective-prism surveys. These 279 fields are expected to show and do exhibit bias against bright stars, making them unsuitable for testing Galactic models.

Gould, A.↗

DOE OSTI2024

Investigating the impact of intermediate-mode perturbations on diagnosing plasma conditions in DT cryogenic implosions via synthetic x-ray Thomson scattering

The pursuit of inertial confinement fusion ignition target designs requires precise experimental validation of the conditions within imploding capsules, in particular the density and temperature of the compressed shell. Previous work has identified x-ray Thomson scattering (XRTS) as a viable diagnostic tool for inferring the in-flight compressed deuterium-tritium shell conditions during capsule implosions (Poole et al 2022 Phys. Plasmas 29 072703). However, this study focused on one-dimensional simulations, which do not account for the growth of hydrodynamic instabilities. In this work, two-dimensional DRACO simulations incorporating intermediate-mode perturbations up to Legendre mode l = 50 were used to generate synthetic XRTS spectra with the SPECT3D code. The analysis employed Markov-Chain Monte Carlo techniques to infer plasma conditions from these spectra. The results demonstrate that the XRTS diagnostic platform can effectively discern the in-flight compressed shell conditions for targets with varying adiabats, even in the presence of intermediate-mode perturbations. This work underscores the potential of XRTS for realistic inertial confinement fusion experiments, providing a robust method for probing the complex dynamics of fusion implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

13 C ENDOR Characterization of the Central Carbon within the Nitrogenase Catalytic Cofactor Indicates That the CFe 6 Core Is a Stabilizing “Heart of Steel”

Substrates and inhibitors of Mo-dependent nitrogenase bind and react at Fe ions of the active-site FeMo-cofactor [7Fe–9S–C–Mo–homocitrate] contained within the MoFe protein α-subunit. The cofactor contains a CFe 6 core, a carbon centered within a trigonal prism of six Fe, whose role in catalysis is unknown. Targeted 13 C labeling of the carbon enables electron-nuclear double resonance (ENDOR) spectroscopy to sensitively monitor the electronic properties of the Fe–C bonds and the spin-coupling scheme adopted by the FeMo-cofactor metal ions. Here this report compares 13 CFe 6 ENDOR measurements for (i) the wild-type protein resting state (E 0 ; α-Val 70 ) to those of (ii) α-Ile 70 , (iii) α-Ala 70 -substituted proteins; (iv) crystallographically characterized CO-inhibited “hi-CO” state; (v) E 4 (4H) Janus intermediate, activated for N 2 binding/reduction by accumulation of 4[ e– /H + ]; (vi) E 4 (2H)* state containing a doubly reduced FeMo-cofactor without Fe-bound substrates; and (vii) propargyl alcohol reduction intermediate having allyl alcohol bound as a ferracycle to FeMo-cofactor Fe6. All states examined, both S = 1/2 and 3/2 exhibited near-zero 13 C isotropic hyperfine coupling constants, $^Ca$ = [-1.3 ↔ +2.7] MHz. Density functional theory computations and natural bond orbital analysis of the Fe-C bonds show that this occurs because a (3 spin-up/3 spin-down) spin-exchange configuration of CFe 6 Fe-ion spins produces cancellation of large spin-transfers to carbon in each Fe–C bond. Previous X-ray diffraction and DFT both indicate that trigonal-prismatic geometry around carbon is maintained with high precision in all these states. The persistent structure and Fe–C bonding of the CFe 6 core indicate that it does not provide a functionally dynamic (hemilabile) “beating heart”-instead it acts as “a heart of steel”, stabilizing the structure of the FeMo-cofactor-active site during nitrogenase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗