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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Activating Bi p- orbitals in Dispersed Clusters of Amorphous BiO x for Electrocatalytic Nitrogen Reduction

Catalytic strategies based on main group metals are significantly less advanced than those of transition metal catalysis, leaving untapped areas of potentially fruitful research. Here, in this study, we demonstrate an effective approach for the modulation of Bi 6p energy levels during the construction of atomically dispersed clusters of amorphous BiO x . Bi oxidation state is proposed to strongly affects the nitrogen fixation activity, with the half-occupied p z orbitals of the Bi 2+ ions being highly efficient toward electron injection into the inert N 2 molecule. With sufficient catalytic sites to adsorb and activate N 2 , the bonding between N 2 and catalyst is able to be in situ identified. The catalyst shows an outstanding Faraday efficiency (≈30 %) and high yield (≈113 μg h -1 mg -1 cat ) in NH 3 production, outperforming most of the existing catalysts in aqueous solution. These results lay the basis for developing the potential of p-block elements for catalysis of multi-electron reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Dissipational galaxy formation - Confrontation with observations

An exploration is presented of the hypothesis that a protogalaxy consists of an aggregate of interacting gas clouds which undergo mergers with neighboring systems, as envisaged by both the hierarchical clustering and fragmentation schemes of galaxy formation. Both gaseous dissipation and violet relaxation play fundamental roles in this galaxy formation model, in order to account for such diverse structural and dynamical properties of spheroidal galaxies as velocity anisotropy and metallicity gradients. Protogalaxy mergers during the initial stages of galaxy clustering can account for the observed spatial distribution of spiral, S0, and elliptical galaxies, and galaxy formation can occur slowly and at late epochs, since the time scale for disk formation is less than about 10 to the 10th years.

Silk, J.↗
DOE OSTI2020

SPISEA: A Python-based Simple Stellar Population Synthesis Code for Star Clusters

We present Stellar Population Interface for Stellar Evolution and Atmospheres (SPISEA), an open-source Python package that simulates simple stellar populations. The strength of SPISEA is its modular interface which offers the user control of 13 input properties including (but not limited to) the initial mass function, stellar multiplicity, extinction law, and the metallicity-dependent stellar evolution and atmosphere model grids used. The user also has control over the initial–final mass relation in order to produce compact stellar remnants (black holes, neutron stars, and white dwarfs). We demonstrate several outputs produced by the code, including color–magnitude diagrams, HR-diagrams, luminosity functions, and mass functions. SPISEA is object-oriented and extensible, and we welcome contributions from the community. The code and documentation are available on GitHub (https://github.com/astropy/SPISEA) and ReadtheDocs (https://spisea.readthedocs.io/en/latest/), respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2006

On Iron Enrichment, Star Formation, and Type Ia Supernovae in Galaxy Clusters

The nature of star formation and Type Ia supernovae (SNIa) in galaxies in the field and in rich galaxy clusters are contrasted by juxtaposing the buildup of heavy metals in the universe inferred from observed star formation and supernovae rate histories with data on the evolution of Fe abundances in the intracluster medium (ICM). Models for the chemical evolution of Fe in these environments are constructed, subject to observational constraints, for this purpose. While models with a mean delay for SNIa of 3 Gyr and standard initial mass function (IMF) are fully consistent with observations in the field, cluster Fe enrichment immediately tracked a rapid, top-heavy phase of star formation - although transport of Fe into the ICM may have been more prolonged and star formation likely continued beyond redshift 1. The means of this prompt enrichment consisted of SNII yielding greater than or equal to 0.1 solar mass per explosion (if the SNIa rate normalization is scaled down from its value in the field according to the relative number of candidate progenitor stars in the 3 - 8 solar mass range) and/or SNIa with short delay times originating during the rapid star formation epoch. Star formation is greater than 3 times more efficient in rich clusters than in the field, mitigating the overcooling problem in numerical cluster simulations. Both the fraction of baryons cycled through stars, and the fraction of the total present-day stellar mass in the form of stellar remnants, are substantially greater in clusters than in the field.

Loewenstein, Michael↗
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↗
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↗
DOE OSTI2020

Encoding Multilayer Complexity in Anti‐Counterfeiting Heterometallic MOF‐Based Optical Tags

Abstract Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Herein we report a design strategy to encode multilayer complexity in a family of heterometallic rare‐earth metal–organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near‐infrared, NIR) properties, with concomitant multi‐emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult‐to‐counterfeit optical tags.

Deneff, Jacob I.↗
DOE OSTI2020

Encoding Multilayer Complexity in Anti-Counterfeiting Heterometallic MOF-based Optical Tags

Optical tags provide a way to quickly and unambiguously identify valuable assets. Current tag fluorophore options lack the tunability to allow combined methods of encoding in a single material. Here we report a design strategy to encode multilayer complexity in a family of heterometallic rare-earth metal-organic frameworks based on highly connected nonanuclear clusters. To impart both intricacy and security, a synergistic approach was implemented resulting in both overt (visible) and covert (near infrared, NIR) properties, with concomitant multi-emissive spectra and tunable luminescence lifetimes. Tag authentication is validated with a variety of orthogonal detection methodologies. Importantly, the effect induced by subtle compositional changes on intermetallic energy transfer, and thus on the resulting photophysical properties, is demonstrated. This strategy can be widely implemented to create a large library of highly complex, difficult to counterfeit optical tags.

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

Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

Ultracold organic chemistry enables studies of reaction dynamics and mechanisms in quantum regime. Access to ultracold molecules hinges on the ability to efficiently scatter multiple photons via quasi-closed cycling transitions. Optical cycling in polyatomic molecules is challenging due to their complex electronic structure. Using equation-of-motion coupled-cluster calculations, we demonstrate that an alkaline earth metal attached to various aromatic ligands (such as benzene, phenol, cyclopentadienyl, and pyrrolide) offer nearly closed cycling transitions with only a few additional repump lasers. Here, we also show that aromatic ligands such as benzene can accommodate multiple cycling centers in various geometrical arrangements, opening new avenues in quantum information science, precision measurements, and ultracold chemistry.

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

Dual-site catalysts featuring platinum-group-metal atoms on copper shapes boost hydrocarbon formations in electrocatalytic CO2 reduction

Abstract Copper-based catalyst is uniquely positioned to catalyze the hydrocarbon formations through electrochemical CO 2 reduction. The catalyst design freedom is limited for alloying copper with H-affinitive elements represented by platinum group metals because the latter would easily drive the hydrogen evolution reaction to override CO 2 reduction. We report an adept design of anchoring atomically dispersed platinum group metal species on both polycrystalline and shape-controlled Cu catalysts, which now promote targeted CO 2 reduction reaction while frustrating the undesired hydrogen evolution reaction. Notably, alloys with similar metal formulations but comprising small platinum or palladium clusters would fail this objective. With an appreciable amount of CO-Pd 1 moieties on copper surfaces, facile CO * hydrogenation to CHO * or CO-CHO * coupling is now viable as one of the main pathways on Cu(111) or Cu(100) to selectively produce CH 4 or C 2 H 4 through Pd-Cu dual-site pathways. The work broadens copper alloying choices for CO 2 reduction in aqueous phases.

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

Materials Data on LiB13C2 by Materials Project

Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron, metallic molecules; two litio molecules; and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra. In the second C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Improvements in Ionized Cluster-Beam Deposition

Lower temperatures result in higher purity and fewer equipment problems. In cluster-beam deposition, clusters of atoms formed by adiabatic expansion nozzle and with proper nozzle design, expanding vapor cools sufficiently to become supersaturated and form clusters of material deposited. Clusters are ionized and accelerated in electric field and then impacted on substrate where films form. Improved cluster-beam technique useful for deposition of refractory metals.

Fitzgerald, D. J.↗
DOE OSTI2020

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

The relation of metal composition to rock type for clasts in Apollo 16 soils

The moderately magnetic fractions of soils from a bright ray of South Ray Crater and from the continuous ejecta of North Ray Crater are described. The clasts in these fractions are classified as agglutinate, ANT melt rocks, glassy melt rocks, and ANT hornfels/breccia. Determinations are made of the Ni-Co and P contents of single-phase metal grains in the clasts. It is found that most of these grains have compositions in the meteoritic range and that the compositions tend to cluster at about 6% Ni. A significant amount of Fe-rich metal is also detected in some clasts along with a clear P-enrichment in metal from one soil sample. Meteoritic contamination of lunar metal having compositions in or close to the meteoritic range is considered. A model involving nine separate factors is proposed as an explanation of the observed metal compositions.

Hewins, R. H.↗
NASA NTRS2012

A New Method to Constrain Supernova Fractions Using X-ray Observations of Clusters of Galaxies

Supernova (SN) explosions enrich the intracluster medium (ICM) both by creating and dispersing metals. We introduce a method to measure the number of SNe and relative contribution of Type Ia supernovae (SNe Ia) and core-collapse supernovae (SNe cc) by directly fitting X-ray spectral observations. The method has been implemented as an XSPEC model called snapec. snapec utilizes a single-temperature thermal plasma code (apec) to model the spectral emission based on metal abundances calculated using the latest SN yields from SN Ia and SN cc explosion models. This approach provides a self-consistent single set of uncertainties on the total number of SN explosions and relative fraction of SN types in the ICM over the cluster lifetime by directly allowing these parameters to be determined by SN yields provided by simulations. We apply our approach to XMM-Newton European Photon Imaging Camera (EPIC), Reflection Grating Spectrometer (RGS), and 200 ks simulated Astro-H observations of a cooling flow cluster, A3112.We find that various sets of SN yields present in the literature produce an acceptable fit to the EPIC and RGS spectra of A3112. We infer that 30.3% plus or minus 5.4% to 37.1% plus or minus 7.1% of the total SN explosions are SNe Ia, and the total number of SN explosions required to create the observed metals is in the range of (1.06 plus or minus 0.34) x 10(exp 9), to (1.28 plus or minus 0.43) x 10(exp 9), fromsnapec fits to RGS spectra. These values may be compared to the enrichment expected based on well-established empirically measured SN rates per star formed. The proportions of SNe Ia and SNe cc inferred to have enriched the ICM in the inner 52 kiloparsecs of A3112 is consistent with these specific rates, if one applies a correction for the metals locked up in stars. At the same time, the inferred level of SN enrichment corresponds to a star-to-gas mass ratio that is several times greater than the 10% estimated globally for clusters in the A3112 mass range.

Observations↗
DOE OSTI2022

Combined $\mathrm{APOGEE}$-$\mathrm{GALAH}$ stellar catalogues using the Cannon

APOGEE and GALAH are two high resolution multi-object spectroscopic surveys that provide fundamental stellar parameters and multiple elemental abundance estimates for about half a million stars in the Milky Way. Both surveys observe in different wavelength regimes and use different data reduction pipelines leading to significant offsets and trends in stellar parameters and abundances for the common stars observed in both surveys. Such systematic differences/offsets in stellar parameters and abundances make it difficult to effectively utilize them to investigate Galactic abundance trends in spite of the unique advantage provided by their complementary sky coverage and different Milky Way components they observe. Hence, we use the Cannon data-driven method selecting a training set of 4418 common stars observed by both surveys. This enables the construction of two catalogues, one with the APOGEE-scaled and the other with the GALAH-scaled stellar parameters. Using repeat observations in APOGEE and GALAH, we find high precision in metallicity (~0.02–0.4 dex) and alpha abundances (~0.02–0.03 dex) for spectra with good signal-to-noise ratio (SNR >; 80 for APOGEE and SNR > 40 for GALAH). We use open and globular clusters to validate our parameter estimates and find small scatter in metallicity (0.06 dex) and alpha abundances (0.03 dex) in APOGEE-scaled case. The final catalogues have been cross-matched with the Gaia EDR3 catalogue to enable their use to carry out detailed chemo-dynamic studies of the Milky Way from perspectives of APOGEE and GALAH.

79 ASTRONOMY AND ASTROPHYSICS↗