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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomically Precise Single-Site Catalysts via Exsolution in a Polyoxometalate–Metal–Organic-Framework Architecture

Single-site catalysts (SSCs) achieve a high catalytic performance through atomically dispersed active sites. A challenge facing the development of SSCs is aggregation of active catalytic species. Reducing the loading of these sites to very low levels is a common strategy to mitigate aggregation and sintering; however, this limits the tools that can be used to characterize the SSCs. Here we report a sintering-resistant SSC with high loading that is achieved by incorporating Anderson–Evans polyoxometalate clusters (POMs, MMo 6 O 24 , M = Rh/Pt) within NU-1000, a Zr-based metal–organic framework (MOF). The dual confinement provided by isolating the active site within the POM, then isolating the POMs within the MOF, facilitates the formation of isolated noble metal sites with low coordination numbers via exsolution from the POM during activation. The high loading (up to 3.2 wt %) that can be achieved without sintering allowed the local structure transformation in the POM cluster and the surrounding MOF to be evaluated using in situ X-ray scattering with pair distribution function (PDF) analysis. Notably, the Rh/Pt···Mo distance in the active catalyst is shorter than the M···M bond lengths in the respective bulk metals. Furthermore, models of the active cluster structure were identified based on the PDF data with complementary computation and X-ray absorption spectroscopy analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

ESI-MS Identification of the Cationic Phosphine-Ligated Gold Clusters Au1-Au22: Insight into the Gold-Ligand Ratio and Abundance of Larger Clusters

Triphenylphosphine (PPh3)-ligated gold clusters offer promising potential applications due to their relative ease of synthesis and usefulness in forming advanced cluster architectures. While previous studies reported cationic PPh3-ligated gold clusters with core sizes of Au1 - Au4, Au6 - Au11, and Au¬13 - Au14, there has not been definitive identification by mass spectrometry of larger clusters in the Au12 - Au25¬ range. Herein, we survey a polydisperse solution of cationic PPh3-ligated gold clusters using high mass-resolution (M/?M = 60,000) electrospray ionization mass spectrometry (ESI-MS). To improve the sensitivity and mass resolution of larger clusters for unambiguous identification, we increased the number of scan averages and reduced the range of mass collection windows to 200 m/z, thereby mitigating potential mass and ion abundance bias resulting from smaller “building block” gold clusters and other solution components present in higher abundance. In addition to the previously reported clusters, we identified several new species including Au5(PPh3)5+, Au12(PPh3)9HCl2+, Au15(PPh3)9Cl2+, Au16(PPh3)10Cl22+, Au17(PPh3)113+, Au18(PPh3)102+, Au19(PPh3)10Cl2+, Au20(PPh3)12H33+, Au21(PPh3)10Cl2+, and Au22(PPh3)10Cl22+, indicating that a full range of clusters between Au1 - Au22 may be observed in a single polydisperse solution. Considering all of the observed clusters, our findings provide evidence that the “magic number” icosahedral Au13 may be the transition point in cluster growth between smaller clusters, exhibiting a 1:1 gold-to-ligand ratio, and larger clusters, wherein subsequent gold atoms are added to the core without an equal number of accompanying ligands. Our method demonstrates that reducing the range of m/z collection windows and increasing the number of scan averages can improve instrument sensitivity for cationic gold clusters and enable a more complete survey of polydisperse solutions, thereby providing new insights to guide and validate the results of other characterization methods and theoretical calculations. This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MH acknowledges support from the DOE Science Undergraduate Laboratory Internship (SULI) program. HH acknowledges support from the DOE Office of Workforce Development for Teachers and Scientist (WDTS) under the Visiting Faculty Program (VFP). This work was performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle.

Hewitt, Michael↗
DOE OSTI2024

Metal–support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis

Supported metal catalysts are essential to a plethora of processes in the chemical industry. The overall performance of these catalysts depends strongly on the interaction of adsorbates at the atomic level, which can be manipulated and controlled by the different constituents of the active material (i.e., support and active metal). The description of catalyst activity and the relationship between active constituent and the support, or metal–support interactions (MSI), in heterogeneous (thermo)catalysts is a complex phenomenon with multivariate (dependent and independent) contributions that are difficult to disentangle, both experimentally and theoretically. So-called “strong metal–support interactions” have been reported for several decades and summarized in excellent review articles. However, in recent years, there has been a proliferation of new findings related to atomically dispersed metal sites, metal oxide defects, and, for example, the generation and evolution of MSI under reaction conditions, which has led to the designation of (sub)classifications of MSI deserving to be critically and systematically evaluated. These include dynamic restructuring under alternating redox and reaction conditions, adsorbate-induced MSI, and evidence of strong interactions in oxide-supported metal oxide catalysts. Here, we review recent literature on MSI in oxide-supported metal particles to provide an up-to-date understanding of the underlying physicochemical principles that dominate the observed effects in supported metal atomic, cluster, and nanoparticle catalysts. Critical evaluation of different subclassifications of MSI is provided, along with discussions on the formation mechanisms, theoretical and characterization advances, and tuning strategies to manipulate catalytic reaction performance. We also provide a perspective on the future of the field, and we discuss the analysis of different MSI effects on catalysis quantitatively.

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

Complex orders and chirality in the classical Kitaev-Γ model

It is well recognized that the low-energy physics of many Kitaev materials is governed by two dominant energy scales, the Ising-type Kitaev coupling 𝐾 and the symmetric off-diagonal Γ coupling. An understanding of the interplay between these two scales is therefore the natural starting point toward a quantitative description that includes subdominant perturbations that are inevitably present in real materials. This study focuses on the classical 𝐾−Γ model on the honeycomb lattice, with a specific emphasis on the region 𝐾< 0 and Γ > 0 , which is the most relevant for the available materials and which remains enigmatic in both quantum and classical limits, despite much effort. We employ large-scale Monte Carlo simulations on specially designed finite-size clusters and unravel the presence of a complex multisublattice magnetic order in a wide region of the phase diagram, whose structure is characterized in detail. We show that this order can be quantified in terms of a coarse-grained scalar-chirality order, featuring a counterrotating modulation on the two spin sublattices. Here, we also provide a comparison to previous studies and discuss the impact of quantum fluctuations on the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Performance and Commissioning of the BigBite Timing Hodoscope for Nucleon Form Factor Measurements at Jefferson Lab

The BigBite Timing Hodoscope detector is the primary subject of this thesis. The Super BigBite Spectrometer is a Jefferson Lab Hall A Collaboration project that has and will continue to measure nucleon electromagnetic form factors. This spectrometer includes the Timing Hodoscope which provides high resolution particle timing data for scattered electrons in the electron arm of BigBite. The Timing Hodoscope utilizes 90, 25 × 25 × 600 mm3 scintillator bars stacked on top of each other to form a single detector plane, and these bars are connected to 180 photo-multiplier tubes via light guides. Particles collide with the scintillating material creating a shower of optical photons and these particle events in the bars are collected to generate signals that are readout by the data acquisition (DAQ) electronics. NINO ASIC amplifier-discriminator cards output signals from the photo-multiplier tubes into analogue and logic signals, which are sent to analogue-to-digital (ADC) and time-to-digital (TDC) converter data acquisition readout modules. This data is then used for analysis of the detector. The focus of this thesis is the construction, commissioning, calibration, and performance of the BigBite Timing Hodoscope before and during the first of five nucleon electromagnetic form factor experiments at Jefferson Lab Hall A. Before the neutron magnetic form factor, G n M, experiment, cosmic ray data was collected during commissioning to confirm proper operation of the Timing Hodoscope electronics by observing the ADC and TDC data. Commissioning studies for charge normalization, gain matching, and other ADC and TDC detector data variables were performed before moving the detector into Hall A. Following installation in Hall A, several calibration studies were implemented to fine-tune the detector in preparation for use in the experiment. The calibration studies included analysis of timing cuts, TDC alignment, the time-walk effect, time difference offsets, and scintillator velocity corrections. Once the Timing Hodoscope was well-calibrated, data-taking during the experiment commenced and the beam-on-target data was used to characterize the Timing Hodoscope performance during the G n M experiment run-time. The performance analysis included studies observing energy deposit, cluster size, rates, accidentals, pile-up, tracking efficiency, position resolution, and time resolution. After application of physics cuts to ensure a data set comprised of particle tracks corresponding to elastic electrons, which is the main data of interest for measurement of G n M, the Timing Hodoscope is shown on average across all kinematic settings to have a >98% tracking efficiency, a position resolution of 4-6 cm in the non-dispersive plane and 1.5-2 cm in the dispersive plane, and a time resolution of 500-750 ps. These performance results are compared to a GEANT4 based performance simulation of the BigBite Timing Hodoscope for reference, showing to what degree the measured performance values match those taken from the simulation.

Marinaro, Ralph↗
DOE OSTI2022

SEED LIPID DROPLET PROTEIN1, SEED LIPID DROPLET PROTEIN2, and LIPID DROPLET PLASMA MEMBRANE ADAPTOR mediate lipid droplet–plasma membrane tethering

Membrane contact sites (MCSs) are interorganellar connections that allow for the direct exchange of molecules, such as lipids or Ca 2+ between organelles, but can also serve to tether organelles at specific locations within cells. Here, we identified and characterized three proteins of Arabidopsis thaliana that form a lipid droplet (LD)–plasma membrane (PM) tethering complex in plant cells, namely LD-localized SEED LD PROTEIN (SLDP) 1 and SLDP2 and PM-localized LD-PLASMA MEMBRANE ADAPTOR (LIPA). Using proteomics and different protein–protein interaction assays, we show that both SLDPs associate with LIPA. Disruption of either SLDP1 and SLDP2 expression, or that of LIPA, leads to an aberrant clustering of LDs in Arabidopsis seedlings. Ectopic co-expression of one of the SLDPs with LIPA is sufficient to reconstitute LD–PM tethering in Nicotiana tabacum pollen tubes, a cell type characterized by dynamically moving LDs in the cytosolic streaming. Furthermore, confocal laser scanning microscopy revealed both SLDP2.1 and LIPA to be enriched at LD–PM contact sites in seedlings. These and other results suggest that SLDP and LIPA interact to form a tethering complex that anchors a subset of LDs to the PM during post-germinative seedling growth in Arabidopsis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Characterization of ferredoxins involved in electron transfer pathways for nitrogen fixation implicates differences in electronic structure in tuning 2[4Fe 4S] Fd activity

Ferredoxins (Fds) are small proteins which shuttle electrons to pathways like biological nitrogen fixation. Physical properties tune the reactivity of Fds with different pathways, but knowledge on how these properties can be manipulated to engineer new electron transfer pathways is lacking. Recently, we showed that an evolved strain of Rhodopseudomonas palustris uses a new electron transfer pathway for nitrogen fixation. This pathway involves a variant of the primary Fd of nitrogen fixation in R. palustris, Fer1, in which threonine at position 11 is substituted for isoleucine (Fer1 T11I ). To understand why this substitution in Fer1 enables more efficient electron transfer, we used in vivo and in vitro methods to characterize Fer1 and Fer1 T11I . Electrochemical characterization revealed both Fer1 and Fer1 T11I have similar redox transitions (–480 mV and – 550 mV), indicating the reduction potential was unaffected despite the proximity of T11 to an iron-sulfur (Fe—S) cluster of Fer1. Additionally, disruption of hydrogen bonding around an Fe—S cluster in Fer1 by substituting threonine with alanine (T11A) or valine (T11V) did not increase nitrogenase activity, indicating that disruption of hydrogen bonding does not explain the difference in activity observed for Fer1 T11I . Electron paramagnetic resonance spectroscopy studies revealed key differences in the electronic structure of Fer1 and Fer1 T11I , which indicate changes to the high spin states and/or spin-spin coupling between the Fe—S clusters of Fer1. Finally, our data implicates these electronic structure differences in facilitating electron flow and sets a foundation for further investigations to understand the connection between these properties and intermolecular electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Modified microstructures in proton irradiated dual phase 308L weldment filler material

In this study, the effect of proton irradiation on the microstructure of δ ferrite—γ austenite mixed phase 308L filler material in a 508–304 dissimilar metal weldment was investigated over a depth of 0 to 10 µm. Ni–Si–Mn G-phase precipitates were observed with SEM and TEM in δ ferrite but not in γ austenite. Our density functional theory based calculations show that the G/Fe interface energy in δ-Fe is significantly lower than that in γ-Fe (0.35 versus 1.25 J/m 2 ), which provides a thermodynamics-based explanation for our experimental observations of preferential formation of G-phase in δ ferrite. STEM-EDS, TEM dark field imaging, and diffraction patterns confirmed the Ni–Si–Mn enriched precipitates were G-phase precipitates with a stoichiometry of Mn 6 Ni 16 Si 7 . Intragranular voids and Ni–Si enriched clusters were observed in irradiated γ austenite. Additionally, Ni and Si segregation was observed along the void interfaces. In both cases, Ni–Si clusters and segregation to voids, selected area diffraction patterns did not reveal the existence of a second phase. Proton irradiation induced Cr depletion and Si and Ni enrichment at γ-γ austenite grain boundaries that was characterized with STEM/EDS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

The bacterial copper resistance protein CopG contains a cysteine-bridged tetranuclear copper cluster

CopG is an uncharacterized protein ubiquitous in Gram-negative bacteria whose gene frequently occurs in clusters of copper resistance genes and can be recognized by the presence of a conserved CxCC motif. To investigate its contribution to copper resistance, here we undertook a structural and biochemical characterization of the CopG protein from Pseudomonas aeruginosa . Results from biochemical analyses of CopG purified under aerobic conditions indicate that it is a green copper-binding protein that displays absorbance maxima near 411, 581, and 721 nm and is monomeric in solution. Determination of the three-dimensional structure by X-ray crystallography revealed that CopG consists of a thioredoxin domain with a C-terminal extension that contributes to metal binding. We noted that adjacent to the CxCC motif is a cluster of four copper ions bridged by cysteine sulfur atoms. Structures of CopG in two oxidation states support the assignment of this protein as an oxidoreductase. On the basis of these structural and spectroscopic findings and also genetic evidence, we propose that CopG has a role in interconverting Cu(I) and Cu(II) to minimize toxic effects and facilitate export by the Cus RND transporter efflux system.

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

Crystalline phase transitions and water-soluble complexes of copper(Ⅰ) 2-hydroxyethanethiolate

We report the coordination polymer copper(I) 2-hydroxyethanethiolate, (CuSCH 2 CH 2 OH) n , though insoluble in all common solvents, dissolved readily in basic aqueous solutions of the thiolate anion (HOCH 2 CH 2 S – ) of 2-mercaptoethanol to form a single species: the tetranuclear cluster [Cu 4 (μ-SCH 2 CH 2 OH) 6 ] 2– . From this solution were grown X-ray quality single crystals of copper(I) 2-hydroxyethanethiolate. This compound underwent a hitherto unknown crystal phase transition at ca. 6 °C, from point group P2 1 2 1 2 1 to Pna2 1 , with noticeable changes in the geometry of the Cu-S layer and in the orientation of the alkylthiolate side chains. When the bulky base tetrabutylammonium hydroxide was employed in the aqueous thiolate solution used to dissolve (CuSCH 2 CH 2 OH) n , the water-soluble polynuclear copper(I) complex bis(tetrabutylammonium) hexakis(μ-2-hydroxyethanethiolato) tetracuprate(I), [(C 4 H 9 ) 4 N] 2 [Cu 4 (μ-SCH 2 CH 2 OH) 6 ], could be isolated as X-ray quality crystals. Structural characterization of this complex revealed a tetrahedral arrangement of copper(I) centers with thiolates bridging the edges of the tetrahedra. On standing, this complex degraded to a larger polynuclear Cu(I) sulfide cluster.

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

Evolution of dislocation loops and voids in post-irradiation annealed ThO 2 : A combined in-situ TEM and cluster dynamics investigation

The effect of isochronal annealing on the evolution of dislocation loop and void population in proton irradiated ThO 2 has been investigated. Post-irradiation annealing in other actinide oxides like UO 2 shows significant loop coarsening. ThO 2 samples were irradiated with 2 MeV protons up to a dose of 0.1 dpa at 600°C. Post-irradiation isochronal annealing was performed at 600, 800, 1000 and 1100°C for 1 h at each temperature using in-situ TEM. Only faulted 1/3<111> type dislocation loops were observed, and their sizes and distribution were characterized. Further, the population of self-interstitial atom (SIA) dislocation loops did not show any significant growth and coarsening. Additionally, nanometric voids were observed at annealing temperatures of 1000 and 1100°C. Using cluster dynamics (CD), we have studied the nucleation and growth of point defects and defect clusters, i.e., SIA prismatic dislocation loops and nanometric and sub-nanometric voids in proton irradiated ThO 2 . The CD model was further utilized to predict the growth and coarsening of loops and voids during isochronal annealing at the experimental and higher temperatures. The model did not predict significant SIA loop growth which closely corresponds to the TEM observations. CD predicted SIA loop coarsening is insignificant even at high annealing temperature of 1500°C because the model only considers the growth of defect clusters by absorption of like point defects, i.e., SIA loops absorb interstitials and voids absorb vacancies, and cannot account for their migration and coalescence due to elastic interaction. The CD model also predicts the evolution of nanometric voids having mean size within the error bounds of TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Optical Properties of Low‐Defect Large‐Area Hexagonal Boron Nitride for Quantum Applications

Intrinsic defects and their concentrations in hexagonal boron nitride (h-BN) play a key role in single-photon emission. In this study, the optical properties of large-area multilayer h-BN-on-sapphire grown by metal-organic chemical vapor deposition are explored. Based on the detailed spectroscopic characterization using both cathodoluminescence (CL) and photoluminescence (PL) measurements, the material is devoid of random single-point defects instead of a few clustered complex defects. The emission spectra of the measurements confirm a record-low-defect concentration of ≈10 4 cm −2 . Post-annealing, no significant changes are observed in the measured spectra and the defect concentrations remain unaltered. Through CL and PL spectroscopy, an optically active boron vacancy spin defect is identified and a novel complex defect combination arising from carbon impurities is revealed. This complex defect, previously unreported, signifies a unique aspect of the material. In these findings, the understanding of defect-induced optical properties in h-BN films is contributed, providing insights for potential applications in quantum information science.

42 ENGINEERING↗
DOE OSTI2020

Atom probe tomography characterization of ion and neutron irradiated Alloy 800H

Alloy 800H is a high temperature and creep resistant alloy, and is considered as a candidate alloy for use in Generation IV nuclear reactor systems. To clarify the alloy's behavior under irradiation, samples were subjected to single ion irradiations up to 20 dpa at 440°C, a dual ion/He irradiation to 17 dpa at 460°C, and a neutron irradiation to 17 dpa at 385°C. The irradiated microstructures were characterized using atom probe tomography to complement previously published transmission electron microscopy studies. Additionally, after single ion irradiation, sparse fine Al and Ti clusters were observed after 1dpa, while high number densities of nanoscale Ni-Al-Ti clusters, Cr-Ti rich carbides, and Si-decorated dislocation loops developed after 10 and 20 dpa. The microstructure formed during single ion irradiation exhibited a strong depth dependence. No significant differences were observed between the single and dual ion irradiations. While Ni-Al-Ti clusters, Cr-Ti rich carbides, and Si-decorated dislocation loops were also observed after neutron irradiation, the neutron-irradiated microstructure differed from those found in the ion-irradiated samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong Correspondence in Evapotranspiration and Carbon Dioxide Fluxes Between Different Eddy Covariance Systems Enables Quantification of Landscape Heterogeneity in Dryland Fluxes

Abstract The eddy covariance method is widely used to investigate fluxes of energy, water, and carbon dioxide at landscape scales, providing important information on how ecological systems function. Flux measurements quantify ecosystem responses to environmental perturbations and management strategies, including nature‐based climate‐change mitigation measures. However, due to the high cost of conventional instrumentation, most eddy covariance studies employ a single system, limiting spatial representation to the flux footprint. Insufficient replication may be limiting our understanding of ecosystem behavior. To address this limitation, we deployed eight lower‐cost eddy covariance systems in two clusters around two conventional eddy covariance systems in the Chihuahuan Desert of North America for a period of 2 years. These dryland settings characterized by large temperature variations and relatively low carbon dioxide fluxes represented a challenging setting for eddy covariance. We found very good closure of energy and water balance across all systems (within ±9% of unity). We found very good correspondence between the lower‐cost and conventional systems' fluxes of sensible heat (with concordance correlation coefficient (CCC) of ≥0.87), latent energy (evapotranspiration; CCC ≥ 0.89), and useful correspondence in the net ecosystem exchange ((NEE); with CCC ≥ 0.4) at the daily temporal resolution. Relative to the conventional systems, the low‐frequency systems were characterized by a higher level of random error, particularly in the NEE fluxes. Lower‐cost systems can enable wider deployment affording better replication and sampling of spatiotemporal variability at the expense of greater measurement noise that might be limiting for certain applications. Replicated eddy covariance observations may be useful when addressing gaps in the existing monitoring of critical and underrepresented ecosystems and for measuring areas larger than a single flux footprint.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: clustering redshifts – calibration of the weak lensing source redshift distributions with redMaGiC and BOSS/eBOSS

ABSTRACT We present the calibration of the Dark Energy Survey Year 3 (DES Y3) weak lensing (WL) source galaxy redshift distributions n(z) from clustering measurements. In particular, we cross-correlate the WL source galaxies sample with redMaGiC galaxies (luminous red galaxies with secure photometric redshifts) and a spectroscopic sample from BOSS/eBOSS to estimate the redshift distribution of the DES sources sample. Two distinct methods for using the clustering statistics are described. The first uses the clustering information independently to estimate the mean redshift of the source galaxies within a redshift window, as done in the DES Y1 analysis. The second method establishes a likelihood of the clustering data as a function of n(z), which can be incorporated into schemes for generating samples of n(z) subject to combined clustering and photometric constraints. Both methods incorporate marginalization over various astrophysical systematics, including magnification and redshift-dependent galaxy-matter bias. We characterize the uncertainties of the methods in simulations; the first method recovers the mean z of tomographic bins to RMS (precision) of ∼0.014. Use of the second method is shown to vastly improve the accuracy of the shape of n(z) derived from photometric data. The two methods are then applied to the DES Y3 data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon

The complex interplay between energetic and kinetic factors that governs the phase and morphology selections can originate at the earliest stage of crystallization in the amorphous parent phases. Because of the extreme difficulties in capturing the microscopic nucleation process, a detailed picture of how initial disordered structures affect the transformation pathway remains unclear. Here, we report the experimental observation of widely varying phase selection and grain size evolution during the devitrification of a homogeneous melt-spun glassy ribbon. Two different crystalline phases, θ-Al 5 Sm and ε-Al 60 Sm 11 , are found to form in the different regions of the same metallic glass ribbon during the devitrification. The grain size of ε-Al 60 Sm 11 phase shows a strong spatial heterogeneity. Coarse-grained ε-Al 60 Sm 11 phase coupled with the small volume fraction of θ-Al 5 Sm phase is preferably formed close to wheel side of the melt-spun ribbon. Combining experimental characterization and computational simulations, we show that phase selection and microstructure evolution can be traced back to different types and populations of atomic clusters that serve as precursors for the nucleation of different crystalline phases. Inhomogeneous cooling rates cause different structure orders across the glass sample during the quenching process. Our findings provide direct insight into the effect of structural order on the crystallization pathways during the devitrification of metallic glass. It also opens an avenue to study the detailed nucleation process at the atomic level using the metallic glass as a platform and suggests the opportunity of microstructure and property design via controlling the cooling process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Crystal structures of a dodecameric multicopper oxidase from Marinithermus hydrothermalis

We report multicopper oxidases (MCOs) represent a diverse family of enzymes that catalyze the oxidation of either an organic or a metal substrate with concomitant reduction of dioxygen to water. These enzymes contain variable numbers of cupredoxin domains, two, three or six per subunit, and rely on four copper ions, a single type I copper and three additional copper ions organized in a trinuclear cluster (TNC), with one type II and two type III copper ions, to catalyze the reaction. Here, two crystal structures and the enzymatic characterization of Marinithermus hydrothermalis MCO, a two-domain enzyme, are reported. This enzyme decolorizes Congo Red dye at 70°C in the presence of high halide concentrations and may therefore be useful in the detoxification of industrial waste that contains dyes. In two distinct crystal structures, MhMCO forms the trimers seen in other two-domain MCOs, but differs from these enzymes in that four trimers interact to create a dodecamer. This dodecamer of MhMCO forms a closed ball-like structure and has implications for the sequestration of bound divalent metal ions as well as substrate accessibility. In each subunit of the dodecameric structures, a Trp residue, Trp351, located between the type I and TNC sites exists in two distinct conformations, consistent with a potential role in facilitating electron transfer in the enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The Kinematically Hot, Extremely Metal-Poor C-19 Stellar Stream in DESI DR2

Stellar streams are the result of a host galaxy's gravitational potential tidally disrupting satellite dwarf galaxies and globular clusters (GCs), causing them to grow leading and trailing tidal tails. The C-19 stellar stream is an extremely metal-poor stellar population, showing chemical abundance patterns characteristic of a globular cluster. However, its large velocity dispersion is difficult to reconcile with a conventional, purely baryonic, disrupting-GC progenitor. Current techniques for stream characterization are primarily applied to Gaia DR3, relying heavily on proper motion measurements. Using the Dark Energy Spectroscopic Instrument (DESI), which provides radial velocities and metallicites for over 10 million stars reaching significantly fainter magnitudes than comparable surveys, we employ a mixture model approach to jointly characterize stream populations in proper motions, radial velocities, and metallicities against a Milky Way halo background. By applying this framework to the C-19 stellar stream, we identify a total of 47 spectroscopically confirmed member stars, of which 41 are newly identified and only 6 were previously reported in the literature. In this work, we measure a velocity dispersion of $7.8^{+1.5}_{-1.3}$ km s$^{-1}$ and a mean metallicity of [Fe/H] = $-3.36^{+0.12}_{-0.10}$. We further identify a novel 'spur' feature within the stream. We conclude that our measurements are in line with previous works identifying C-19 as a 'hot', metal-poor stream. In forthcoming work, we will apply this approach to many more streams in the DESI footprint, enabling population-level comparisons with predictions from simulations.

Mohammed, Nasser [Toronto U.] (ORCID:0009000812240↗