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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

Significance The combined study of experiments and molecular dynamics simulations demonstrates that metal oxide nanocrystals on graphene can be rescaled into atomic clusters. It is notable that the capacitance of 3,023 F per the mass of NiO, matching the measured capacitance of 2,231 per the total electrode mass, exceeds the theoretical gravimetric capacitance of 2,618 F available via ion-to-atom redox reactions. This approach thus provides a new pathway to realize full capacitance via ion-to-atom Faradaic redox reactions. Furthermore, assembly with a rescaled metal oxide positive electrode shows that further development of high-capacity negative counter electrode materials can pave a new route to address challenging energy storage issues.

Jeong, Hyung Mo↗
DOE OSTI2020

Discovery of Extended Tidal Tails around the Globular Cluster Palomar 13

We use photometry from the DECam Legacy Survey to detect candidate tidal tails extending ~5° on either side of the Palomar 13 globular cluster. The tails are aligned with the proper motion of Palomar 13 and are consistent with its old, metal-poor stellar population. We identify three RR Lyrae stars (RRLs) that are plausibly associated with the tails, in addition to four previously known in the cluster. From these RRLs, we find that the mean distance to the cluster and tails is 23.6 ± 0.2 kpc and estimate the total (initial) luminosity of the cluster to be , consistent with previous claims that its initial luminosity was higher than its current luminosity. Combined with previously determined proper motion and radial velocity measurements of the cluster, we find that Palomar 13 is on a highly eccentric orbit (e ~ 0.8) with a pericenter of ~9 kpc and an apocenter of ~69 kpc, and a recent pericentric passage of the cluster ~75 Myr ago. We note a prominent linear structure in the interstellar dust map that runs parallel to the candidate tidal features, but conclude that reddening due to dust is unlikely to account for the structure that we observe. If confirmed, the Palomar 13 stellar stream would be one of very few streams with a known progenitor system, making it uniquely powerful for studying the disruption of globular clusters, the formation of the stellar halo, and the distribution of matter within our Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Evidence for C and Mg variations in the GD-1 stellar stream

ABSTRACT Dynamically cold stellar streams are the relics left over from globular cluster dissolution. These relics offer a unique insight into a now fully disrupted population of ancient clusters in our Galaxy. Using a combination of Gaia eDR3 proper motions, optical and near-UV colours, we select a sample of likely Red Giant Branch stars from the GD-1 stream for medium-low resolution spectroscopic follow-up. Based on radial velocity and metallicity, we are able to find 14 new members of GD-1, 5 of which are associated with the spur and blob/cocoon off-stream features. We measured C-abundances to probe for abundance variations known to exist in globular clusters. These variations are expected to manifest in a subtle way in globular clusters with such low masses ($\sim 10^4\,{\rm ~\textrm {M}_\odot }$) and metallicities ([Fe/H] ∼ −2.1 dex). We find that the C-abundances of the stars in our sample display a small but significant (3σ level) spread. Furthermore, we find ∼3σ variation in Mg-abundances among the stars in our sample that have been observed by APOGEE. These abundance patterns match the ones found in Galactic globular clusters of similar metallicity. Our results suggest that GD-1 represents another fully disrupted low-mass globular cluster where light-element abundance spreads have been found.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE KAPTEYN MOVING GROUP IS NOT TIDAL DEBRIS FROM ω CENTAURI

The Kapteyn moving group has been postulated as tidal debris from ω Centauri. If true, members of the group should show some of the chemical abundance patterns known for stars in the cluster. We present an optical and near-infrared high-resolution, high-signal-to-noise ratio spectroscopic study of 14 stars of the Kapteyn group, plus 10 additional stars (the ω Cen group) that, while not listed as members of the Kapteyn group as originally defined, have nevertheless been associated dynamically with ω Centauri. Abundances for Na, O, Mg, Al, Ca, and Ba were derived from the optical spectra, while the strength of the chromospheric He i 10830 Å line is studied as a possible helium abundance indicator. The resulting Na–O and Mg–Al patterns for stars of the combined Kapteyn and ω Cen group samples do not resemble those of ω Centauri, and are not different from those of field stars of the Galactic halo. The distribution of equivalent widths of the He i 10830 Å line is consistent with that found among non-active field stars. Therefore, no evidence is found for second-generation stars within our samples, which most likely rules out a globular-cluster origin. Moreover, no hint of the unique barium overabundance at the metal-rich end, well established for ω Centauri stars, is seen among stars of the combined samples. Because this specific Ba pattern is present in ω Centauri irrespective of stellar generation, this would rule out the possibility that our entire sample might be composed of only first-generation stars from the cluster. Finally, for the stars of the Kapteyn group, the possibility of an origin in the hypothetical parent galaxy of ω Centauri is disfavored by the different run of α-elements with metallicity between our targets and stars from present-day dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

APASS Landolt-Sloan BVgri photometry of Rave stars. I. Data, effective temperatures, and reddenings

We provide AAVSO Photometric All-Sky Survey (APASS) photometry in the Landolt BV and Sloan g'r'i' bands for all 425,743 stars included in the fourth RAVE Data Release. The internal accuracy of the APASS photometry of RAVE stars, expressed as the error of the mean of data obtained and separately calibrated over a median of four distinct observing epochs and distributed between 2009 and 2013, is 0.013, 0.012, 0.012, 0.014, and 0.021 mag for the B, V, g', r', and i' bands, respectively. The equally high external accuracy of APASS photometry has been verified on secondary Landolt and Sloan photometric standard stars not involved in the APASS calibration process and on a large body of literature data on field and cluster stars, confirming the absence of offsets and trends. Compared with the Carlsberg Meridian Catalog (CMC-15), APASS astrometry of RAVE stars is accurate to a median value of 0.098 arcsec. Brightness distribution functions for the RAVE stars have been derived in all bands. APASS photometry of RAVE stars, augmented by 2MASS JHK infrared data, has been χ{sup 2} fitted to a densely populated synthetic photometric library designed to widely explore temperature, surface gravity, metallicity, and reddening. Resulting T {sub eff} and E {sub B–V}, computed over a range of options, are provided and discussed, and will be kept updated in response to future APASS and RAVE data releases. In the process, we find that the reddening caused by a homogeneous slab of dust, extending for 140 pc on either side of the Galactic plane and responsible for E{sub B−V}{sup poles} = 0.036 ± 0.002 at the Galactic poles, is a suitable approximation of the actual reddening encountered at Galactic latitudes |b| ≥ 25°.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Metal-line absorption at Z(sub abs) approximately Z(sub em) from associated galaxies

For a preliminary study of whether C IV absorption at Z(sub abs) approximately Z(sub em) is related to associated galaxy companions, we have collected data from a sample of 10 quasars with 0.15 less than z less than 0.65 for which high-resolution optical and UV spectroscopy is available from the literature, and for which we have deep optical images and limited spectroscopy. We also present new optical spectra for two of our samples. Four of these quasars have associated C IV absorption systems. In thes four fields, there are eight galaxies with M(sub r) less than -19.0 mag within 35 kpc of the quasar (projected distance, assuming they are at the quasar redshift), which may be candidates for the associated C IV absorption. This observed density of galaxies near quasars with associated C IV absorption is significantly greater than that for a control sample of quasars chosen from the literature. This result suggests that galaxies near the quasar line of sight may be linked with associated C IV absorption. None of these quasars show associated Mg II absorption, despite the presence of galaxies very near the line of sight, suggesting a Mg II 'proximity effect,' where ionizing flux from the quasar destroys the Mg(+) from at least the outer parts of the galaxies. Three quasars are located in rich galaxy clusters, but none of these quasars are found to have associated C IV absorption. This suggests that galaxies in rich clusters associated with quasars are less likely to be metal-line absorbers. It is plausible that the extended galaxy halos which may be responsible for the absorptions are stripped from galaxies in these dense environments. While it seems that at Z approximately 0.6 rich clusters do not cause them, associated C IV absorption systems at higher redshift may be explained by associated clusters if there has been evolution in the properties of galaxy halos in dense environments.

Ellingson, E.↗
DOE OSTI2017

Yonsei Evolutionary Population Synthesis (YEPS). II. Spectro-photometric Evolution of Helium-enhanced Stellar Populations

The discovery of multiple stellar populations in Milky Way globular clusters (GCs) has stimulated various follow-up studies on helium-enhanced stellar populations. Here we present the evolutionary population synthesis models for the spectro-photometric evolution of simple stellar populations (SSPs) with varying initial helium abundance ( Y {sub ini}). We show that Y {sub ini} brings about dramatic changes in spectro-photometric properties of SSPs. Like the normal-helium SSPs, the integrated spectro-photometric evolution of helium-enhanced SSPs is also dependent on metallicity and age for a given Y {sub ini}. We discuss the implications and prospects for the helium-enhanced populations in relation to the second-generation populations found in the Milky Way GCs. All of the models are available at http://web.yonsei.ac.kr/cosmic/data/YEPS.htm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA

Molecular dynamics simulation is a powerful tool to simulate and analyze complex physical processes and phenomena at atomic characteristic for predicting the natural time-evolution of a system of atoms. Precise simulation of physical processes has strong requirements both in the simulation size and computing timescale. Therefore, finding available computing resources is crucial to accelerate computation. However, a tremendous computational resource (GPGPU) are recently being utilized for general purpose computing due to its high performance of floating-point arithmetic operation, wide memory bandwidth and enhanced programmability. As for the most time-consuming component in MD simulation calculation during the case of studying liquid metal solidification processes, this paper presents a fine-grained spatial decomposition method to accelerate the computation of update of neighbor lists and interaction force calculation by take advantage of modern graphics processors units (GPU), enlarging the scale of the simulation system to a simulation system involving 10 000 000 atoms. In addition, a number of evaluations and tests, ranging from executions on different precision enabled-CUDA versions, over various types of GPU (NVIDIA 480GTX, 580GTX and M2050) to CPU clusters with different number of CPU cores are discussed. The experimental results demonstrate that GPU-based calculations are typically 9∼11 times faster than the corresponding sequential execution and approximately 1.5∼2 times faster than 16 CPU cores clusters implementations. On the basis of the simulated results, the comparisons between the theoretical results and the experimental ones are executed, and the good agreement between the two and more complete and larger cluster structures in the actual macroscopic materials are observed. Moreover, different nucleation and evolution mechanism of nano-clusters and nano-crystals formed in the processes of metal solidification is observed with large-sized system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Hexavalent Chromium Sources and Distribution in California Groundwater

Groundwater resources in California represent a confluence of high-risk factors for hexavalent chromium contamination as a result of industrial activities, natural geology, and, potentially, land use. Here, we examine state-wide links in California between groundwater Cr(VI) concentrations and chemicals that provide signatures for source attribution. In environmental monitoring wells, Cr(VI) had the highest co-occurrence and also clustered with 1,4-dioxane and several chlorinated hydrocarbons indicative of the metal plating industry. Additionally, hotspots of Cr(VI) co-occurring with bromoform result from volatile organic compound remediation using in situ chemical oxidation that inadvertently oxidizes naturally occurring Cr(III). In groundwater supply wells, which are typically free of industrial inputs, Cr(VI) correlates with dichlorodiphenyldichloroethylene (DDE), vanadium, and ammonia and clusters with nitrate and dissolved oxygen, suggesting potential links between agricultural activities and Cr(VI). Specific controls on Cr(VI) vary substantially by region: from the metal plating industry around Los Angeles and the San Francisco Bay areas to natural redox conditions along flow paths in the Mojave Desert and to correlations with agricultural practices in the Central Valley of California. Here, while industrial uses of Cr lead to the most acute cases of groundwater Cr(VI) contamination, oxidation of naturally occurring Cr affects a larger area, more wells, and a greater number of people throughout California.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2015

Structural evolution in the crystallization of rapid cooling silver melt

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Advancements in cerium/titanium metal-organic frameworks: Unparalleled stability in CO oxidation

Due to the excellent catalytic properties of Ce-based materials, the development of thermally stable metal-organic frameworks (MOFs) based on Ce-oxo clusters has attracted significant attention but remains challenging. In this work, we report the synthesis of an unreported Ce 4 Ti 2 -TMA (Ce IV 4 Ti IV 2 O 4 (OH) 4 (C(CH 3 ) 3 COO) 12 ·3H 2 O·3MeCN) cluster, which serves as an ideal source for the assembly of robust Ce/Ti-MOFs. Using this cluster, we constructed two isostructural MOFs, denoted as NU-3000 and NU-3001. Single-crystal X-ray diffraction analysis confirms these MOFs as mesoporous structures with 12-coordinated Ce 3 Ti 3 nodes. Furthermore, structural analysis reveals a plane triangular node structure that likely contributes to the excellent thermal stability of these MOFs. Finally, both MOFs show catalytic activity toward high-temperature (250°C) CO oxidation and maintain significant porosity, emphasizing the thermal stability of these materials under practical catalytic conditions. Furthermore, the straightforward synthesis of thermally robust Ce/Ti-MOFs from the Ce 4 Ti 2 -TMA cluster will pave the way for future Ce/Ti-MOF-based catalyst development.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dehydration of Methyl Lactate on Alkali Cation-Exchanged Faujasite: Effects of Metal Cation Identity and Water Pressure

Turnover rates for the catalytic dehydration of methyl lactate (ML) over ion-exchanged faujasite (FAU) catalysts depend on the identity of alkali metal cations (Na + , K + , Cs + ) and local solvation effects. Analysis of rate measurements and in situ infrared spectroscopy gives evidence that the reaction involves kinetically relevant dissociation of adsorbed methyl lactate upon alkali metal cations. This process involves concerted methyl transfer to the surface and dissociation of the alkali metal from the framework, which occurs at cationic active sites that remain predominantly unoccupied under relevant conditions (0.5–10 kPa ML, 0.5–15 kPa H 2 O, 563–583 K). Despite the mechanistic similarities, apparent activation enthalpies (ΔH app ‡ ) decrease linearly (47 kJ mol –1 from Na + to Cs + ) with ionization energy and cationic radius, and apparent activation entropies (ΔS app ‡ ) decrease 74 J mol –1 K –1 . These trends reflect electrostatic interactions that stabilize the cations to the anionic sites on the zeolite: stronger association between these charges leads to increasingly endothermic processes to displace the alkali metal to form a cationic methoxy and an intrapore metal lactate intermediate. Water physisorption measurements suggest alkali metal ions bind superstoichiometric quantities of water within FAU pores, and in situ infrared spectra suggest the concerted adsorption of ML requires reorganization of this water. Consequently, these processes introduce entropic gains that partially offset entropy losses associated with ML adsorption. Hence, turnover rates differ only by a factor of 2 among Na-, K-, and Cs-FAU at 573 K (ΔΔG app ‡ = 5 kJ mol –1 ). These findings demonstrate the interplay of alkali metal ions with zeolite active sites and intrapore water clusters for ML dehydration, indicating that these interactions can be leveraged to deliver optimal performance under different reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Role of ligands in the stability of B n X n and CB n-1 X n (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries

Stabilizing small multiply charged negative ions in the gas phase has been of considerable interest in recent years. B12H122- is one of the most well-known dianions which is stable against auto-detachment of its second electron in the gas phase by 0.9 eV, whereas BnHn2- with n < 12 is unstable. Using density functional theory, we have examined systematically the role of ligands in stabilizing smaller mono- and di-anions of BnXn and CBn-1Xn (n = 5–10; X = H, F, CN). We show that the stability of the negative ions of these complexes increases with the electron affinity of the ligand and Bn(CN)n2- can even be stable against electron emission for n ≥ 5. We also show that CBn-1(CN)n2- is stable against electron emission for n ≥ 8, even though these moieties contain one electron more than needed to satisfy the Wade–Mingos rule. We have examined the potential of these stable negative ions as building blocks of electrolytes in Li-ion batteries. By calculating the binding energies between the CBn-1Xn1-,2- and Li+, we find that some of these clusters may even outperform CB11H12- as electrolytes in metal-ion batteries.

Zhong, MingMin↗
DOE OSTI2024

Compositionally complex carbide ceramics: A perspective on irradiation damage

Extensive experimental and computational studies have demonstrated outstanding physical and chemical properties of the novel materials of compositionally complex carbides (CCCs), enabling their promising applications in advanced fission and fusion energy systems. This perspective provides a comprehensive overview of radiation damage behavior reported in the literature to understand the fundamental mechanisms related to the impact of multi-principal metal components on phase stability, irradiation-induced defect clusters, irradiation hardening, and thermal conductivity of compositionally complex carbides. Several future research directions are recommended to critically evaluate the feasibility of designing and developing new ceramic materials for extreme environments using the transformative “multi-principal component” concept. Compared to the existing materials for nuclear applications including stainless steels, nickel alloys, ZrC, SiC, and potentially high-entropy alloys, as well as certain other compositionally complex ceramic families. CCCs appear to be more resistant to amorphization, growth of irradiation defect clusters, and void swelling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic structure and Mott nature of the insulating charge density wave phase of 1T-TaS 2

Here, using x-ray pair distribution function (PDF) analysis and computer modeling, we explore structure models for the complex charge density wave (CDW) phases of layered 1T-TaS 2 that both well capture their atomic-level features and are amenable to electronic structure calculations. The models give the most probable position of constituent atoms in terms of 3D repetitive unit cells comprising a minimum number of Ta–S layers. Structure modeling results confirm the emergence of star-of-David (SD) like clusters of Ta atoms in the high-temperature incommensurate (IC) CDW phase and show that, contrary to the suggestions of recent studies, the low-temperature commensurate (C) CDW phase expands upon cooling thus reducing lattice strain. The C-CDW phase is also found to preserve the stacking sequence of Ta–S layers found in the room temperature, nearly commensurate (NC) CDW phase to a large extent. DFT based on the PDF refined model shows that bulk C-CDW 1T-TaS 2 also preserves the insulating state of individual layers of SD clusters, favoring the Mott physics description of the metal-to-insulator (NC-CDW to C-CDW) phase transition in 1T-TaS 2 . Our work highlights the importance of using precise crystal structure models in determining the nature of electronic phases in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

LAMOST Experiment for Galactic Understanding and Exploration (LEGUE) The survey science plan

We describe the current plans for a spectroscopic survey of millions of stars in the Milky Way galaxy using the Guo Shou Jing Telescope (GSJT, formerly the Large Area Multi-Object Spectroscopic Telescope - LAMOST). The survey will obtain spectra for 2.5 million stars brighter than $r<19$ during dark/grey time, and 5 million stars brighter than $r<17$ or $J<16$ on nights that are moonlit or have low transparency. The survey will begin in fall of 2012, and will run for at least four years. The telescope design constrains the optimal declination range for observations to $10^\circ<\delta<50^\circ$, and site conditions lead to an emphasis on stars in the direction of the Galactic anticenter. The survey is divided into three parts with different target selection strategies: disk, anticenter, and spheroid. The resulting dataset will be used to study the merger history of the Milky Way, the substructure and evolution of the disks, the nature of the first generation of stars through identification of the lowest metallicity stars, and star formation through study of open clusters and the OB associations. Detailed design of the LEGUE survey will be completed after a review of the results of the pilot survey in summer 2012.

79 ASTRONOMY AND ASTROPHYSICS↗