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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation

Metal/oxide interface is of fundamental significance to heterogeneous catalysis because the seemingly “inert” oxide support can modulate the morphology, atomic and electronic structures of the metal catalyst through the interface. The interfacial effects are well studied over a bulk oxide support but remain elusive for nanometer-sized systems like clusters, arising from the challenges associated with chemical synthesis and structural elucidation of such hybrid clusters. We hereby demonstrate the essential catalytic roles of a nanometer metal/oxide interface constructed by a hybrid Pd/Bi 2 O 3 cluster ensemble, which is fabricated by a facile stepwise photochemical method. The Pd/Bi 2 O 3 cluster, of which the hybrid structure is elucidated by combined electron microscopy and microanalysis, features a small Pd-Pd coordination number and more importantly a Pd-Bi spatial correlation ascribed to the heterografting between Pd and Bi terminated Bi 2 O 3 clusters. The intra-cluster electron transfer towards Pd across the as-formed nanometer metal/oxide interface significantly weakens the ethylene adsorption without compromising the hydrogen activation. As a result, a 91% selectivity of ethylene and 90% conversion of acetylene can be achieved in a front-end hydrogenation process with a temperature as low as 44 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probing the Galactic halo with RR Lyrae stars – II. The substructures of the Milky Way

ABSTRACT We identify substructures of the Galactic halo using 3003 type ab RR Lyrae stars with six-dimensional position–velocity information from the Sloan Digital Sky Survey, the Large Sky Area Multi-Object Fiber Spectroscopic Telescope and the Gaia Early Data Release 3. Based on this information, we define the separation of any two of the stars in the integrals of motion space and we identify substructures by utilizing the friends-of-friends algorithm. We identify members belonging to several known substructures: the Sagittarius stream, the Gaia-Enceladus-Sausage (GES), the Sequoia and the Helmi streams. In addition to these known substructures, there are three other substructures possibly associated with globular clusters NGC 5272, 6656 and 5024, respectively. Finally, we also find three remaining unknown substructures, one of which has large angular momentum and a mean metallicity −2.13 dex, which may be a new substructure. As for the GES, we find that it accounts for a large part of substructures in the inner halo and the apocentre distance is in the range 10–34 kpc, which suggests that the GES is mainly distributed in the inner halo. The near one-third proportion of the GES and the peak value of 20 kpc of the apocentre distance suggest that the GES could account for the break in the density profile of the Galactic halo at the Galactocentric distance ~20–25 kpc. The similarity when comparing the kinematic properties of the GES with the Hercules–Aquila Cloud and Virgo Overdensity suggests that the three substructures may have similar origins.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Pegasus IV: Discovery and Spectroscopic Confirmation of an Ultra-faint Dwarf Galaxy in the Constellation Pegasus

We report the discovery of Pegasus IV, an ultra-faint dwarf galaxy found in archival data from the Dark Energy Camera processed by the DECam Local Volume Exploration Survey. Pegasus IV is a compact, ultra-faint stellar system ( pc; M $_{V}$ = −4.25 ± 0.2 mag) located at a heliocentric distance of . Based on spectra of seven nonvariable member stars observed with Magellan/IMACS, we confidently resolve Pegasus IV’s velocity dispersion, measuring km s$^{−1}$ (after excluding three velocity outliers); this implies a mass-to-light ratio of for the system. From the five stars with the highest signal-to-noise spectra, we also measure a systemic metallicity of [Fe/H] = dex, making Pegasus IV one of the most metal-poor ultra-faint dwarfs. We tentatively resolve a nonzero metallicity dispersion for the system. These measurements provide strong evidence that Pegasus IV is a dark-matter-dominated dwarf galaxy, rather than a star cluster. We measure Pegasus IV’s proper motion using data from Gaia Early Data Release 3, finding (μ $_{α*}$, μ $_{δ}$) = (0.33 ± 0.07, −0.21 ± 0.08) mas yr$^{−1}$. When combined with our measured systemic velocity, this proper motion suggests that Pegasus IV is on an elliptical, retrograde orbit, and is currently near its orbital apocenter. Lastly, we identify three potential RR Lyrae variable stars within Pegasus IV, including one candidate member located more than 10 half-light radii away from the system’s centroid. The discovery of yet another ultra-faint dwarf galaxy strongly suggests that the census of Milky Way satellites is still incomplete, even within 100 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Reconstructing the Stripping History of the Sagittarius Stream with Neural Networks

The Sagittarius (Sgr) Stream is produced by the ongoing disruption of the Sgr dwarf spheroidal (dSph) galaxy and is thought to contain multiple wraps that were stripped during different pericentric passages. In this study, we introduce a neural-network–based method trained on N-body simulations to infer the stripping time of Sgr Stream stars directly from their phase-space coordinates. We combine spectroscopic data from SEGUE, APOGEE DR17, and LAMOST DR7 low-resolution spectroscopic (LRS) survey with Gaia EDR3 astrometry and distance estimates from the latest StarHorse catalog to identify high-quality Sgr Stream members. Applying our method to these stars, we measure a clear metallicity gradient with stripping time, well described by a linear relation with slope ∼0.3 dex Gyr −1 . We further predict the stripping times of globular clusters previously suggested to originate from the Sgr dSph. M 54, Terzan 7, Terzan 8, and Arp 2 exhibit stripping times consistent with being currently bound to the Sgr remnant. Pal 12, Whiting 1, and NGC 2419 are inferred to have been stripped 0.9 ± 0.1, 1.1 ± 0.2, and 2.1 ± 0.2 Gyr ago, respectively. For NGC 4147 and NGC 5634, whose membership in the Sgr system remains uncertain, our analysis suggests stripping times of 1.1 ± 0.4 and 1.1 ± 0.1 Gyr, respectively, if they are ultimately confirmed as genuine Sgr members. These results demonstrate that data-driven models of dynamical stripping histories offer a promising approach for reconstructing the formation and chemical evolution of the Sgr Stream.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

The origin of dwarf galaxies, cold dark matter, and biased galaxy formation

A reexamination is conducted of the formation of dwarf, diffuse, metal-poor galaxies due to supernova-driven winds, in view of data on the systematic properties of dwarfs in the Local Group and Virgo Cluster. The critical condition for global gas loss as a result of the first burst of star formation is that the virial velocity lie below an approximately 100 km/sec critical value. This leads, as observed, to two distinct classes of galaxies, encompassing the diffuse dwarfs, which primarily originate from typical density perturbations, and the normal, brighter galaxies, including compact dwarfs, which can originate only from the highest density peaks. This furnishes a statistical biasing mechanism for the preferential formation of bright galaxies in denser regions, enhancing high surface brightness galaxies' clustering relative to the diffusive dwarfs.

Dekel, A.↗
DOE OSTI2021

Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries

Electrolyte is very critical to the performance of the high-voltage lithium (Li) metal battery (LMB), which is one of the most attractive candidates for the next generation high-density energy storage systems. Electrolyte formulation and structure determine the physical properties of the electrolytes and their interfacial chemistries on the electrode surfaces. Localized high-concentration electrolytes (LHCEs) outperform state-of-the-art carbonate electrolytes in many aspects in LMBs due to their unique solvation structure. Types of fluorinated co-solvents used in LHCEs are investigated here in searching for the most suitable diluent for high concentration electrolytes (HCEs). Non-solvating solvents (including fluorinated ethers, fluorinated borate and fluorinated orthoformate) added in HCEs enable the formation of LHCEs with high-concentration solvation structures. However, low solvating fluorinated carbonate will coordinate with Li+ ions and form a second solvation shell or a pseudo-LHCE which diminishes the benefits of LHCE. In addition, it is evident that the diluent has significant influence on the electrode/electrolyte interphases (EEIs) beyond retaining the high-concentration solvation structures. Diluent molecules surrounding the high-concentration clusters could accelerate or decelerate the anion decomposition through co-participation of diluent decomposition in the EEI formation. The varied interphase features lead to significantly different battery-performance. This study points out the importance of diluents and their synergetic effects with the conductive salt and the solvating solvent in designing LHCEs. These systematic comparisons and fundamental insights into LHCEs using different types of fluorinated solvents can guide further development of advanced electrolytes for high-voltage LMBs.

Cao, Xia↗
DOE OSTI2025

Reticular Structural Diversification of Zirconium Metal–Organic Frameworks Through Angular Ligand Configuration Control

Reticular chemistry offers practical guidelines for enlarging and enriching the arsenal of metal–organic frameworks (MOFs). However, reticular expansion to access mesoporous structures remains challenging due to limitations in achieving precise control over both the size and configuration during building units’ extension. Herein, we combine ligand isomerization and functionalization strategies to regulate the ligand configuration by systematically replacing aryl C–H groups with N atoms, resulting in angular dicarboxylate ligands with various symmetries. The assembly between a 4,4′-(pyridine-2,6-diyl)dibenzoic acid ligand (1N, C 2 symmetry) and 12-connected Zr 6 cluster leads to the formation of a pseudo ftw topology framework (NU-2611), where one pair of nose-to-nose 1N ligands resembles a tetra-topic ligand. When a 6,6′-(1,3-phenylene)dinicotinic acid ligand (2N, C S symmetry) was used, another pseudo ftw network NU-2612 was obtained with a 2-fold framework interpenetration. Interestingly, the planar [2,2′:6′,2″-terpyridine]-5,5″-dicarboxylic acid ligand (3N, C 2V symmetry) yielded an intriguing mesoporous Zr-MOF with kag topology. NU-2613 represents the first example of kag Zr-MOF designed to include large, well-defined mesopores. The diversity of these MOFs was further enhanced through post-synthetic metalation of linkers. Particularly, metalation of the chelating 3N ligand with Fe 3+ in NU-2613 enables efficient catalytic transformation within the functionalized channels. This work contributes insight into the reticular expansion of Zr-MOFs by finely-tuning the ligand planarity, advancing the structure diversification of mesoporous frameworks for specific applications.

Cluster chemistry↗
DOE OSTI2020

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

There are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present. These are the heavier transition metal compounds, lanthanides, and actinides with open d or f shells. For such systems, sufficiently accurate numerical methods are not available, which hinders the application of theoretical chemistry in this field. In this paper, we combine two numerical methods in order to address this challenging class of molecules. These are the relativistic versions of coupled cluster methods and the density matrix renormalization group (DMRG) method. To the best of our knowledge, this is the first relativistic implementation of the coupled cluster method externally corrected by DMRG. The method brings a significant reduction of computational costs as we demonstrate on the system of TlH, AsH, and SbH.

Brandejs, Jan (ORCID:0000000221073095)↗
NASA NTRS1993

The evolution of the lithium abundances of solar-type stars. IV - Praesepe

Echelle observations are presented of lithium in 63 F and G dwarfs of the Praesepe cluster. For stars earlier than about G0V, Praesepe follows the same trends seen in the Hyades, which has approximately the same age and composition. Stars in Praesepe later than about G5V have more Li than their Hyades counterparts, possibly because Praesepe is slightly younger than the Hyades or has slightly lower metallicity. Significant differences in the abundance of Li are seen among stars of the same color, and, as in the Hyades, there is a tendency for the deviant stars to be binaries to the extent that duplicity in Praesepe is known. There are also stars with much less Li than most cluster members yet which appear to be true members of Praesepe. The close binary KW 181 has a normal Li abundance, despite the fact that similar close binaries in the Hyades are Li rich.

Soderblom, David R.↗
DOE OSTI2024

Surface dependence of electronic growth of Cu(111) on MoS 2

Scanning tunneling microscopy shows that copper deposited at room temperature onto a freshly exfoliated MoS 2 surface forms Cu(111) clusters with periodic preferred heights of 5, 8, and 11 atomic layers. These height intervals correlate with Fermi nesting regions along the necks of the bulk Cu Fermi surface, indicating a connection between physical and electronic structures. Density functional theory calculations of freestanding Cu(111) films support this as well, predicting a lower density of states at the Fermi level for these preferred heights. This is consistent with other noble metals deposited on MoS 2 that exhibit electronic growth, in which the metal films self-assemble as nanostructures minimizing quantum electronic energies. Here, we have discovered that it is critical for the metal deposition to begin on a clean MoS 2 surface. If copper is deposited onto an already Cu coated surface, even if the original film displays electronic growth, the resulting Cu film lacks quantization. Instead, the preferred heights of the Cu clusters simply increase linearly with the amount of Cu deposited upon the surface. We believe this is due to different bonding conditions during the initial stages of growth. Newly deposited copper would bond strongly to the already present copper clusters, rather than the weak bonding, which exists to the van der Waals terminated surface of MoS 2 . The stronger bonding with previously deposited clusters hinders additional Cu atoms from reaching their lowest quantum energy state. The interface characteristics of the van der Waals surface enable surface engineering of self-assembled structures to achieve different applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

A CCD color-magnitude diagram for the globular cluster IC 4499

A color-magnitude diagram (CMD) based on CCD observations in B and V is presented for the Galactic globular cluster IC 4499. The CMD reaches the main-sequence turnoff and reveals a horizontal branch (HB) similar to that of M3 in morphology; however, RR Lyrae variables compose 68 percent of the HB stars in IC 4499. We find V(HB) = 17.68 +/- 0.03 mag and, after adopting a metal abundance of (Fe/H)=- 1.65 +/- 0.10, derive a reddening of E(B-V) = 0.15 +/- 0.03 using the color of the red giant branch. We show that the (B-V) color extent of the IC 4499 HB is significantly smaller than that of M3 and NGC 3201. In particular, the red HBs of these clusters appear morphologically indistinguishable, whereas the blue HBs of M3 and NGC 3201 are more extended than that of IC 4499. If this difference is due to a variation in the mass range along the blue HB, we estimate that, in the mean, stars on the blue HB of IC 4499 are at least roughly 0.02 solar mass more massive than similar stars in M3 and NGC 3201.

Sarajedini, Ata↗
NASA NTRS1990

Core mass at the helium flash from observations and a new bound on neutrino electromagnetic properties

Existing measurements of the bolometric magnitudes of the brightest red giants in 26 globular clusters are used to determine the brightness difference between the tip of the red giant branch (on average found to be 0.1 mag brighter than the brightest red giant) and RR Lyrae stars. The metallicity variation of the result agrees perfectly with theoretical predictions. In conjunction with previous determinations of the number ratio of horizontal-branch versus red giant stars, with statistical parallax determinations of RR Lyrae absolute luminosities, and with theoretical predictions based on the Sweigart and Gross evolutionary sequences, this result yields an allowed range for a hypothetical core mass variation relative to the standard results of (0.009 + or - 0.012) solar mass. If neutrinos had anomalous electromagnetic dipole moments, the increased energy loss near the helium flash would lead to an increased core mass. Constraints on neutrino electromagnetic properties are determined from the color-magnitude diagrams of the globular clusters.

Raffelt, Georg G.↗
DOE OSTI2026

Optical control of orbital magnetism in magic-angle twisted bilayer graphene

Flat bands in twisted graphene structures host various strongly correlated and topological phenomena. Optically probing and controlling them can reveal important information such as symmetry and dynamics, but this has been challenging due to the small energy gap compared with optical wavelengths. Here, in this study, we report on the near-infrared optical control of orbital magnetism and associated anomalous Hall effects in a magic-angle twisted bilayer graphene on a monolayer WSe 2 device. We demonstrate control over the hysteresis and amplitude of the anomalous Hall effect near integer moiré fillings using circularly polarized light. By modulating the light helicity, we observe periodic modulation of the transverse resistance in a wide range of fillings, indicating light-induced orbital magnetization through a large inverse Faraday effect. At the transition between metallic and anomalous Hall effect regimes, we also reveal large and random switching of the Hall resistivity, which we attribute to the light-tuned percolating cluster of magnetic domains. Our results demonstrate the potential of the optical manipulation of correlation and topology in moiré structures.

Persky, Eylon [Stanford Univ., CA (United States);↗
DOE OSTI2022

On the prospects of optical cycling in diatomic cations: effects of transition metals, spin–orbit couplings, and multiple bonds

Molecules with optical cycling centers (OCCs) are highly desirable in the context of fundamental studies as well as applications (e.g., quantum computing) because they can be effectively cooled to very low temperatures by repeated absorption and emission (hence, cycling). Charged species offer additional advantages for experimental control and manipulation. Here, we present a systematic computational study of a series of diatomic radical-cations made of a d-block metal and a p-block ligand, that are isoelectronic (in their valence shell) to the successfully laser-cooled neutral molecules. Using high-level electronic structure methods, we characterize state and transition properties of low-lying electronic states and compute Franck-Condon factors. The computed branching ratios and radiative lifetimes reveal that the electronic transitions analogous to those successfully used in the laser cooling of neutral molecules are less than optimal in the cations. We propose alternative transitions suitable for optical cycling and highlight trends that could assist future designs of OCCs in charged or neutral molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Underwater unexploded ordnance discrimination based on intrinsic target polarizabilities – A case study

Seabed unexploded ordnance that resulted partly from the high failure rate among munitions from more than 80 years ago and from decades of military training and testing of weapons systems poses an increasing concern all around the world. Although existing magnetic systems can detect clusters of debris, they are not able to tell whether a munition is still intact requiring special removal (e.g. in situ detonation) or is harmless scrap metal. The marine environment poses unique challenges, and transferring knowledge and approaches from land to a marine environment has not been easy and straightforward. On land, the background soil conductivity is much lower than the conductivity of the unexploded ordnance and the electromagnetic response of a target is essentially the same as that in free space. For those frequencies required for target characterization in the marine environment, the seawater response must be accounted for and removed from the measurements. The system developed for this study uses fields from three orthogonal transmitters to illuminate the target and four three-component receivers to measure the signal arranged in a configuration that inherently cancels the system's response due to the enclosing seawater, the sea–bottom interface and the air–sea interface for shallow deployments. The system was tested as a cued system on land and underwater in San Francisco Bay – it was mounted on a simple platform on top of a support structure that extended 1 m below and allowed the diver to place metal objects to a specific location even in low-visibility conditions. The measurements were stable and repeatable. Furthermore, target responses estimated from marine measurements matched those from land acquisition, confirming that the seawater and air–sea interface responses were removed successfully. Thirty-six channels of normalized induction responses were used for the classification, which was done by estimating the target principal dipole polarizabilities. Our results demonstrated that the system can resolve the intrinsic polarizabilities of the target, with clear distinctions between those of symmetric intact unexploded ordnance and irregular scrap metal. The prototype system was able to classify an object based on its size, shape and metal content and correctly estimate its location and orientation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS1976

Liquid-metal magnetohydrodynamic system evaluation

The present study emphasizes a direct coal-fired design using a bubbly two-component flow of sodium and argon in the MHD generator and a Rankine steam-bottoming plant. Two basic cycles were studied, corresponding to argon temperatures of 922 and 1089 K at the duct inlet. The MHD duct system consisted of multiple ducts arranged in clusters and separated by iron magnet pole pieces. The ducts, each with an output of about 100 MW, were parallel to the flow, but were connected in series electrically to provide a higher MHD voltage. With channel efficiencies of 80%, a pump efficiency of 90%, and a 45% efficient steam-bottoming plant, the overall efficiency of the 1089 K liquid-metal MHD power plant was 43%.

Holman, R. R.↗
DOE OSTI2020

Anomalously high elastic modulus of a poly(ethylene oxide)-based composite electrolyte

The practical use of lithium metal anodes in solid-state batteries requires a polymer membrane with high lithium-ion conductivity, thermal/electrochemical stability, and mechanical strength. The primary challenge is to effectively decouple the ionic conductivity and mechanical strength of the polymer electrolytes. We report a remarkably facile single step synthetic strategy based on in-situ crosslinking of poly(ethylene oxide) (xPEO) in the presence of a woven glass fiber (GF). Such a simple method yields composite polymer electrolytes (CPE) of anomalously high elastic modulus up to 2.5 GPa over a broad temperature range (20 °C – 245 °C) that has never been previously documented. An unsupervised machine learning algorithm, K-mean clustering analysis, was implemented on the hyperspectral Raman mapping at the xPEO/GF interface. Using such a unique means, we show for the first time that the promoted mechanical strength originates from xPEO and GF interactions through dynamic hydrogen and ionic bonding. High ionic conductivity is achieved by the addition plasticizer (e.g. tetraglyme), where trifluoromethanesulfonate anions are tethered to the xPEO matrix and Li + cations are favorably transported through coordination with the plasticizer. Further, stringent galvanostatic cycling tests indicates the CPE can be stably cycled for >3000 h in a Li-metal symmetric cell at a moderate temperature (nearly 1500 Coulombs/cm 2 Li equivalents), outperforming most of the PEO-based electrolytes. The GF reinforced CPE reported here has multifunctional uses, such as solid electrolytes for all solid-state batteries and membranes for redox-flow batteries. Although the focus of this study is on lithium-based batteries, the results are equally promising for other alkali metal based batteries such as sodium and potassium.

25 ENERGY STORAGE↗