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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Predicting runtime and resource utilization of jobs on integrated cloud and HPC systems

Recent advances in virtualization technologies used in cloud computing offer performance that closely approaches bare-metal levels. Combined with specialized instance types and high-speed networking services for cluster computing, cloud platforms have become a compelling option for high-performance computing (HPC). However, most current batch job schedulers in HPC systems are designed for homogeneous clusters and make decisions based on limited information about jobs and system status. Scientists typically submit computational jobs to these schedulers with a requested runtime that is often over- or under-estimated. More accurate runtime predictions can help schedulers make better decisions and reduce job turnaround times. Here, they can also support decisions about migrating jobs to the cloud to avoid long queue wait times in HPC systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II

Photosystem II (PSII) is a homodimeric protein complex that catalyzes water oxidation at the oxygen-evolving complex (OEC), a heterocubanoid calcium-tetra-manganese cluster. Here, we analyze the omit electron-density peaks of the OEC’s metal ions in five X-ray free-electron laser PSII structures at a resolution between 2.15 Å and 1.95 Å. The omit peaks can be described by the total number of electrons and approximated by the variance of electron density distribution when the distributions are spherically symmetric. We show that the number of electrons of metal centers are different in the two OECs of PSII dimers, implying that either the oxidation states and/or occupancies of individual metal ions are different in the two monomers. In either case, we find that the two OECs of dark-adapted PSII dimers in crystals are not fully synchronized in the same expected S 1 state. Differences in redox states of the OEC in PSII only partially account for the observation that the electron densities integrate to a smaller number of electrons than expected. Differences between the determined and expected relative electron numbers are much larger than the estimated errors, indicating heterogeneity in the OEC composition. Here, the reported findings suggest that two OECs of dark-adapted PSII crystals are typically not fully synchronized in the S 1 state and likely generate heterogeneity in the crystallographical data of PSII intermediate structures.

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

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

The ring around SN1987A

Stars in the 9-40 solar mass range play a prominent role in the hydrodynamical and chemical evolution of galaxies. Their stellar winds and supernova explosions are believed to create the hot component of the interstellar medium (ISM). In some galactic disks, the kiloparsec sized super bubbles formed around clusters of massive stars may blow out of the disk plane and release hot, metal enriched gas into the galaxy's halo. Additionally, the expanding shock front of a super bubble in the disk may trigger additional star formation. Furthermore, similar processes probably drive the galactic winds associated with star burst nuclei that enrich the intracluster and intergalactic mediums. Nonetheless, the explosion of a blue super giant in the Large Magellanic Cloud (LMC), SN1987A, illuminated the incompleteness of our understanding of massive stars. Evolutionary models of massive stars do not synthesize the observed super giant populations in either the Milky Way or LMC. Our modeling of the formation of SN1987A's ring will improve our knowledge of both the post-main-sequence evolution of massive stars and their coupling to the ISM in galaxies.

Martin, Crystal L.↗
DOE OSTI2026

A Chemodynamical Census of the Milky Way's Ultra-Faint Compact Satellites. I. A First Population-Level Look at the Internal Kinematics and Metallicities of 19 Extremely-Low-Mass Halo Stellar Systems

Deep, wide-area photometric surveys have uncovered a population of compact ($r_{1/2} \approx$ 1-15 pc), extremely-low-mass ($M_* \approx$ 20-4000 $M_{\odot}$) stellar systems in the Milky Way halo that are smaller in size than known ultra-faint dwarf galaxies (UFDs) and substantially fainter than most classical globular clusters (GCs). Very little is known about the nature and origins of this population of "Ultra-Faint Compact Satellites" (UFCSs) owing to a dearth of spectroscopic measurements. Here, we present the first spectroscopic census of these compact systems based on Magellan/IMACS and Keck/DEIMOS observations of 19 individual UFCSs, representing $\sim$2/3 of the known population. We securely measure mean radial velocities for all 19 systems, velocity dispersions for 15 (predominantly upper limits), metallicities for 17, metallicity dispersions for 8, and $\textit{Gaia}$-based mean proper motions for 18. This large new spectroscopic sample provides the first insights into population-level trends for these extreme satellites. We demonstrate that: (1) the UFCSs are kinematically colder, on average, than the UFDs, disfavoring very dense dark matter halos in most cases, (2) the UFCS population is chemically diverse, spanning a factor of $\sim$300 in mean iron abundance ($\rm -3.3 \lesssim [Fe/H] \lesssim -0.8$), with multiple systems falling beneath the "metallicity floor" proposed for GCs, and (3) while some higher-metallicity and/or younger UFCSs are clearly star clusters, the dynamical and/or chemical evidence allows the possibility that up to $\sim$50% of the UFCSs in our sample (9 of 19) may represent the smallest and least-massive galaxies yet discovered.

Cerny, William [Yale U.] (ORCID:0000000316977062)↗
DOE OSTI2023

On the Origins of Extreme Velocity Stars as Revealed by Large-scale Galactic Surveys

We assemble a large sample of 12,784 high-velocity stars with total velocity V GSR ≥ 300 km s -1 , selected from RAVE DR5, SDSS DR12, LAMOST DR8, APOGEE DR16, GALAH DR2, and Gaia EDR3. In this sample, 52 are marginally hypervelocity star (HVS) candidates that have VGSR exceeding their local escape velocities within 2σ confidence levels, 40 of which are discovered for the first time. All of the candidates are metal-poor, late-type halo stars, which are significantly different from the previously identified HVSs, which are largely massive early-type stars, discovered by extreme radial velocity. This finding suggests that our newly identified HVS candidates are ejected by different mechanisms from the previous population. To investigate their origins, for 547 extreme velocity stars with V GSR ≥ 0.8V esc , we reconstruct their backward-integrated trajectories in the Galactic potential. According to the orbital analysis, no candidates are found to be definitely ejected from the Galactic-center (GC), while eight metal-poor extreme velocity stars are found to have a closest distance to the GC within 1 kpc. Intriguingly, 15 extreme velocity stars (including 2 HVS candidates) are found to have experienced close encounters with the Sagittarius dSph, suggesting that they originated from this dSph. This hypothesis is supported by an analysis of the [α/Fe]–[Fe/H] diagram. From a preliminary analysis of all of the 547 extreme velocity stars, we propose a general picture–star ejection from Galactic subsystems such as dwarf galaxies and globular clusters can be an important channel to produce extreme velocity stars or even HVSs, particularly the metal-poor late-type halo population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Transient Catenation in a Zirconium-Based Metal–Organic Framework and Its Effect on Mechanical Stability and Sorption Properties

Interpenetration of two or more sublattices is common among many metal–organic frameworks (MOFs). In this study, we study the evolution of one zirconium cluster-based, 3,8-connected MOF from its non-interpenetrated (NU-1200) to interpenetrated (STA-26) isomer. We observe this transient catenation process indirectly using ensemble methods, such as nitrogen porosimetry and X-ray diffraction, and directly, using high-resolution transmission electron microscopy. The approach detailed here will serve as a template for other researchers to monitor the interpenetration of their MOF samples at the bulk and single-particle limits. We investigate the mechanical stability of both lattices experimentally by pressurized in situ X-ray diffraction and nanoindentation as well as computationally with density functional theory calculations. Both lines of study reveal that STA-26 is considerably more mechanically stable than NU-1200. We conclude this study by demonstrating the potential of these MOFs and their mixed phases for the capture of gaseous n-hexane, used as a structural mimic for the chemical warfare agent sulfur mustard gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Exotic bonding interactions and coexistence of chemically distinct periodic lattice distortions in the charge density wave compound TaTe2

The superstructure of TaTe 2 is examined by total high-energy x-ray scattering and large-scale structure modeling over a broad temperature range. At room temperature, it features double zigzag chains of Ta atoms exhibiting metallic bonding. The chains are sandwiched between planes of weakly interacting Te atoms. Below 170 K, the chains appear broken to “butterflylike” clusters and single zigzag chains of covalently bonded Te atoms emerge while Ta-Te interactions remain largely ionic. This is a rare example of a charge density wave compound stabilized by bonding that is a mix of covalent, ionic, and metallic character giving rise to chemically distinct periodic lattice distortions. We argue that the formation of periodic lattice distortions in the Te sublattice in addition to those in the Ta sublattice favors charge delocalization, which may explain the unusually diminished resistivity and increased magnetic susceptibility exhibited by the low-temperature charge density wave phase of TaTe 2 . The effect may be common for 5d transition metal chalcogenides containing Te because of the extended electronic orbitals of the constituent atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

An expanded set of brown dwarf and very low mass star models

We present in this paper updated and improved theoretical models of brown dwarfs and late M dwarfs. The evolution and characteristics of objects between 0.01 and 0.2 solar mass are exhaustively investigated and special emphasis is placed on their properties at early ages. The dependence on the helium fraction, deuterium fraction, and metallicity of the masses, effective temperature and luminosities at the edge of the hydrogen main sequence are calculated. We derive luminosity functions for representative mass functions and compare our predictions to recent cluster data. We show that there are distinctive features in the theoretical luminosity functions that can serve as diagnostics of brown dwarf physics. A zero-metallicity model is presented as a bound to or approximation of a putative extreme halo population.

Burrows, A.↗
DOE OSTI2020

σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4–

Here, the largest heterometallic supertetrahedral clusters, [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4– , were directly self-assembled through highly-charged [Ge 4 ] 4– units and transition metal cations, in which 3-center–2-electron σ bonding in Ge 2 Zn or Ge 2 Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time-dependent HRESI-MS spectra show that the larger clusters grow from smaller components with a single [Ge 4 ] 4– and ZnMes 2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M 6 Ge 16 ] 4– (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

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

K–Co–Mo–S x chalcogel: high-capacity removal of Pb 2+ and Ag + and the underlying mechanisms

Chalcogenide-based aerogels, known as chalcogels, represent a novel class of nanoparticle-based porous amorphous materials characterized by high surface polarizability and Lewis base properties, exhibiting promising applications in clean energy and separation science. This work presents a K–Co–Mo–S x (KCMS) chalcogel as a highly efficient sorbent for heavy metal ions and details its sorption mechanisms. Its incoherent structure comprises Mo 2 V (S 2 ) 6 and Mo 3 IV S(S 6 ) 2 anion-like clusters with four- and six-coordinated Co–S polyhedra, forming a Co–Mo–S covalent network that hosts K + ions through electrostatic attraction. The interactions of KCMS with heavy metal ions, particularly Pb 2+ and Ag + , reveal that KCMS is exceptionally effective in removing these ions from ppm concentrations down to trace levels (≤5 ppb). KCMS rapidly removes Ag + (≈81.7%) and Pb 2+ (≈99.5%) within five minutes, achieving >99.9% removal within an hour, with a distribution constant K d ≥10 8 mL g -1 . KCMS exhibits an impressive removal capacity of 1378 mg g -1 for Ag + and 1146 mg g -1 for Pb 2+ , establishing it as one of the most effective materials known to date for heavy metal removal. This material is also effective for the removal of Ag + and Pb 2+ along with Hg 2+ , Ni 2+ , Cu 2+ , and Cd 2+ from various water sources even in the presence of highly concentrated and chemically diverse cations, anions, and organic species. Analysis of the post-interacted KCMS by synchrotron X-ray pair distribution function (PDF), X-ray photoelectron spectroscopy (XPS) and energy dispersive X-ray spectroscopy (EDS) revealed that the sorption of Pb 2+ , Ag + , and Hg 2+ mainly occurs by the exchange of K + and Co 2+ . Despite being amorphous, this material exhibits unprecedented ion-exchange mechanisms both for the ionically and covalently bound K + and Co 2+ , respectively. In conclusion, this discovery advances our knowledge of amorphous gels and guides material synthesis principles for the highly selective and efficient removal of heavy metal ions from water.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗
DOE OSTI2021

Eridanus II: A Fossil from Reionization with an Off-center Star Cluster

In this work, we present deep Hubble Space Telescope (HST) photometry of the ultra-faint dwarf galaxy Eridanus II (Eri II). Eri II, which has an absolute magnitude of M V = -7.1, is located at a distance of 339 kpc, just beyond the virial radius of the Milky Way. We determine the star formation history of Eri II and measure the structure of the galaxy and its star cluster. We find that a star formation history consisting of two bursts, constrained to match the spectroscopic metallicity distribution of the galaxy, accurately describes the Eri II stellar population. The best-fit model implies a rapid truncation of star formation at early times, with >80% of the stellar mass in place before z ~ 6. A small fraction of the stars could be as young as 8 Gyr, but this population is not statistically significant; Monte Carlo simulations recover a component younger than 9 Gyr only 15% of the time, where they represent an average of 7 ± 4% of the population. These results are consistent with theoretical expectations for quenching by reionization. The HST depth and angular resolution enable us to show that Eri II’s cluster is offset from the center of the galaxy by a projected distance of 23 ± 3 pc. This offset could be an indication of a small (~50–75 pc) dark matter core in Eri II. Moreover, we demonstrate that the cluster has a high ellipticity of and is aligned with the orientation of Eri II within 3° ± 6°, likely due to tides. The stellar population of the cluster is indistinguishable from that of Eri II itself.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Characterizing Polyoxovanadate‐Alkoxide Clusters Using Vanadium K‐Edge X‐Ray Absorption Spectroscopy

Abstract A number of technologies would benefit from developing inorganic compounds and materials with specific electronic and magnetic exchange properties. Unfortunately, designing compounds with these properties is difficult because metal⋅⋅⋅metal coupling schemes are hard to predict and control. Fully characterizing communication between metals in existing compounds that exhibit interesting properties could provide valuable insight and advance those predictive capabilities. One such class of molecules are the series of Lindqvist iron‐functionalized and hexavanadium polyoxovanadate‐alkoxide clusters, which we characterized here using V K‐edge X‐ray absorption spectroscopy. Substantial changes in the pre‐edge peak intensities were observed that tracked with the V 3 d ‐electron count. The data also suggested substantial delocalization between the vanadium cations. Meanwhile, the Fe III cations were electronically isolated from the polyoxovanadate core.

Meyer, Rachel L.↗
DOE OSTI2023

Metal-insulator transition and magnetism of SU(3) fermions in the square lattice

We study the SU(3) symmetric Fermi-Hubbard model (FHM) in the square lattice at 1/3-filling using numerically exact determinant quantum Monte Carlo and numerical linked-cluster expansion techniques. We present the different regimes of the model in the T–U plane, which are characterized by local and short-range correlations, and capture signatures of the metal-insulator transition and magnetic crossovers. These signatures are detected as the temperature scales characterizing the rise of the compressibility, and an interaction-dependent change in the sign of the diagonal spin-spin correlation function. The analysis of the compressibility estimates the location of the metal-insulator quantum critical point at U c /t ~ 6, and provides a temperature scale for observing Mott physics at finite T. Furthermore, from the analysis of the spin-spin correlation function we observe that for U/t ≳ 6 and T ~ J = 4⁢t 2 /U there is a development of a short-range two-sublattice (2SL) antiferromagnetic structure, as well as an emerging three-sublattice (3SL) antiferromagnetic structure as the temperature is lowered below T/J ≲ 0.57. This crossover from 2SL to 3SL magnetic ordering agrees with Heisenberg limit predictions, and has observable effects on the density of on-site pairs. Finally, we describe how the features of the regimes in the T–U plane can be explored with alkaline-earth-like atoms in optical lattices with currently achieved experimental techniques and temperatures. Furthermore, the results discussed in this paper provide a starting point for the exploration of the SU(3) FHM upon doping.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Discovery and Spectroscopic Characterization of a Distant, Compact Milky Way Satellite in Gemini

We present the discovery of a compact Milky Way satellite in the constellation of Gemini. This system was discovered by cross-matching detections from two independent search algorithms applied to Blanco/DECam data from the third data release of the DECam Local Volume Exploration survey (DELVE DR3), and confirmed with deeper imaging from Gemini/GMOS-N. Based on these data, we determine that the system is an ultra-faint ($M_V = -2.1^{+0.4}_{-0.6}$), compact ($r_{1/2} = 8.6^{+1.4}_{-1.2}$ pc) system located at a heliocentric distance of $120^{+7}_{-6}$ kpc. These physical properties place the system in the regime of ambiguous, ultra-faint compact Milky Way halo satellites that cannot be confidently classified as dwarf galaxies or star clusters from morphology alone; we therefore name the system DELVE 8/Gemini I. From medium-resolution Keck/DEIMOS spectroscopy, we securely identify four members including two blue horizontal branch stars, confirming the system as a bound satellite moving at a mean radial velocity of $v_{\rm hel} = -82.7^{+3.7}_{-3.9} {\rm km\,s}^{-1}$. We also use these spectra to place an upper limit of $\rm [Fe/H] \lesssim -2.5$ on the metallicity of DELVE 8/Gemini I's brightest star, supporting the classification of the system as either an ancient star cluster or ultra-faint dwarf galaxy. The discovery of faint, distant systems similar to DELVE 8/Gemini I is expected to become more common with upcoming surveys.

Overdeck, K. [Chicago U., Astron. Astrophys. Ctr.;↗
DOE OSTI2020

Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite

The geochemical cycling of actinides such as U is strongly controlled by Fe (oxyhydr)oxides. Indeed, the strong affinity of these minerals for U has factored into the design of geologic repositories for the long-term storage of nuclear waste. Many decades of work have focused on detailing the local coordination environment U associated with hematite (a-Fe2O3), a common and stable Fe(III) oxide, in order to better predict the fate and transport of U in the sub-surface. Here, for the first time, molecular dynamic simulations and atomically resolved electron microscopy of uranium atom mobility under the beam were used to map the topology of defect clusters surrounding structurally incorporated U in hematite. The ability to observe vacancies by means of metal atom hopping can be used to directly probe defects in other materials, with promising applications in geochemistry and materials science.

Ilton, Eugene S.↗