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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Iron Dissolution from Goethite (alpha-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations

Dissolution of redox-active metal oxides plays a key role in a variety of phenomena, including (photo)electrocatalysis, degradation of battery materials, corrosion of metal oxides, and biogeochemical cycling of metals in natural environments. Despite its widespread significance, mechanisms of metal-oxide dissolution remain poorly understood on the atomistic level. This study is aimed at elucidating the long-standing problem of iron dissolution from Fe(III)-oxide, a complex process involving coupled hydrolysis, surface protonation, electron transfer, and metal oxygen bond cleavage. We examine the case of goethite (alpha-FeOOH), a representative phase, bearing structural similarities with many other metal (hydr)oxides. By employing quantum molecular dynamics simulations (metadynamics combined with the Blue Moon ensemble approach), we unveil the mechanistic pathways and rates of both nonreductive and reductive dissolution of iron from the (110) and (021) goethite facets in aqueous solutions at room temperature. Our simulations reveal the interplay between concerted internal (structural) and external (from solution) protonations as essential for breaking Fe-O bonds as well as for stabilizing intermediate configurations of dissolving Fe. We demonstrate specifically how Fe(III) reduction to Fe(II) yields higher dissolution rates than the proton-mediated pathway, whereas the most rapid dissolution is expected for these two processes combined, in agreement with experiments.

Klyukin, Konstantin↗
DOE OSTI2014

Topologically identical, but geometrically isomeric layers in hydrous α-, β-Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})]·H{sub 2}O and anhydrous Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})]

The hydrothermal reaction of uranyl nitrate with rubidium nitrate and arsenic (III) oxide results in the formation of polymorphic α- and β-Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})]·H{sub 2}O (α-, β-RbUAs) and the anhydrous phase Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})] (RbUAs). These phases were structurally, chemically and spectroscopically characterized. The structures of all three compounds are based upon topologically identical, but geometrically isomeric layers. The layers are linked with each other by means of the Rb cations and hydrogen bonding. Dehydration experiments demonstrate that water deintercalation from hydrous α- and β-RbUAs yields anhydrous RbUAs via topotactic reactions. - Graphical abstract: Three different layer geometries observed in the structures of Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})] and α- and β- Rb[UO{sub 2}(AsO{sub 3}OH)(AsO{sub 2}(OH){sub 2})]·H{sub 2}O. Two different coordination environments of uranium polyhedra (types I and II) are shown schematically on the top of the figure. - Highlights: • Three new uranyl arsenates were synthesized from the hydrothermal reactions. • The phases consist of the topologically identical but geometrically different layers. • Topotactic transitions were observed in the processes of mono-hyrates dehydration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

IN-SYNC. III. THE DYNAMICAL STATE OF IC 348—A SUPER-VIRIAL VELOCITY DISPERSION AND A PUZZLING SIGN OF CONVERGENCE

Most field stars will have encountered the highest stellar density and hence the largest number of interactions in their birth environment. Yet the stellar dynamics during this crucial phase are poorly understood. Here we analyze the radial velocities measured for 152 out of 380 observed stars in the 2–6 Myr old star cluster IC 348 as part of the SDSS-III APOGEE. The radial velocity distribution of these stars is fitted with one or two Gaussians, convolved with the measurement uncertainties including binary orbital motions. Including a second Gaussian improves the fit; the high-velocity outliers that are best fit by this second component may either (1) be contaminants from the nearby Perseus OB2 association, (2) be a halo of ejected or dispersing stars from IC 348, or (3) reflect that IC 348 has not relaxed to a Gaussian velocity distribution. We measure a velocity dispersion for IC 348 of 0.72 ± 0.07 km s{sup −1} (or 0.64 ± 0.08 km s{sup −1} if two Gaussians are fitted), which implies a supervirial state, unless the gas contributes more to the gravitational potential than expected. No evidence is found for a dependence of this velocity dispersion on distance from the cluster center or stellar mass. We also find that stars with lower extinction (in the front of the cloud) tend to be redshifted compared with stars with somewhat higher extinction (toward the back of the cloud). This data suggest that the stars in IC 348 are converging along the line of sight. We show that this correlation between radial velocity and extinction is unlikely to be spuriously caused by the small cluster rotation of 0.024 ± 0.013 km s{sup −1} arcmin{sup −1} or by correlations between the radial velocities of neighboring stars. This signature, if confirmed, will be the first detection of line of sight convergence in a star cluster. Possible scenarios for reconciling this convergence with IC 348's observed supervirial state include: (a) the cluster is fluctuating around a new virial equilibrium after a recent disruption due to gas expulsion or a merger event, or (b) the population we identify as IC 348 results from the chance alignment of two sub-clusters converging along the line of sight. Additional measurements of tangential and radial velocities in IC 348 will be important for clarifying the dynamics of this region and informing models of the formation and evolution of star clusters. The radial velocities analyzed in this paper have been made available online.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

Emission-Line Metallicities from the Faint Infrared Grism Survey and VLT/MUSE

We derive direct-measurement gas-phase metallicities of 7.4 < 12 + log(O/H) < 8.4 for 14 low-mass emission- line galaxies at 0.3 < z < 0.8 identified in the Faint Infrared Grism Survey. We use deep slitless G102 grism spectroscopy of the Hubble Ultra Deep Field, dispersing light from all objects in the field at wavelengths between 0.85 and 1.15 μm. We run an automatic search routine on these spectra to robustly identify 71 emission-line sources, using archival data from Very Large Telescope (VLT)/Multi-Unit Spectroscopic Explorer (MUSE) to measure additional lines and confirm redshifts. We identify 14 objects with 0.3 < z < 0.8 with measurable [O III] λ4363 Å emission lines in matching VLT/MUSE spectra. For these galaxies, we derive direct electron-temperature gas-phase metallicities with a range of 7.4 < 12 + log(O/H) < 8.4. With matching stellar masses in the range of 10(exp 7.9) Solar Mass < M(sub *) < 10(exp 10.4) Solar Mass, we construct a mass–metallicity (MZ) relation and find that the relation is offset to lower metallicities compared to metallicities derived from alternative methods (e.g., R(sub 23), O3N2, N2O2) and continuum selected samples. Using star formation rates derived from the Hα emission line, we calculate our galaxies’ position on the Fundamental Metallicity Relation, where we also find an offset toward lower metallicities. This demonstrates that this emission-line-selected sample probes objects of low stellar masses but even lower metallicities than many comparable surveys. We detect a trend suggesting galaxies with higher Specific Star Formation (SSFR) are more likely to have lower metallicity. This could be due to cold accretion of metal-poor gas that drives star formation, or could be because outflows of metal-rich stellar winds and SNe ejecta are more common in galaxies with higher SSFR.

Pharo, John↗
DOE OSTI2020

Volume I. Introduction to DUNE

The preponderance of matter over antimatter in the early universe, the dynamics of the supernovae that produced the heavy elements necessary for life, and whether protons eventually decay -- these mysteries at the forefront of particle physics and astrophysics are key to understanding the early evolution of our universe, its current state, and its eventual fate. The Deep Underground Neutrino Experiment (DUNE) is an international world-class experiment dedicated to addressing these questions as it searches for leptonic charge-parity symmetry violation, stands ready to capture supernova neutrino bursts, and seeks to observe nucleon decay as a signature of a grand unified theory underlying the standard model. The DUNE far detector technical design report (TDR) describes the DUNE physics program and the technical designs of the single- and dual-phase DUNE liquid argon TPC far detector modules. This TDR is intended to justify the technical choices for the far detector that flow down from the high-level physics goals through requirements at all levels of the Project. Volume I contains an executive summary that introduces the DUNE science program, the far detector and the strategy for its modular designs, and the organization and management of the Project. The remainder of Volume I provides more detail on the science program that drives the choice of detector technologies and on the technologies themselves. It also introduces the designs for the DUNE near detector and the DUNE computing model, for which DUNE is planning design reports. Volume II of this TDR describes DUNE's physics program in detail. Volume III describes the technical coordination required for the far detector design, construction, installation, and integration, and its organizational structure. Volume IV describes the single-phase far detector technology. A planned Volume V will describe the dual-phase technology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1987

The effects of stimulated star formation on the evolution of the galaxy. III - The chemical evolution of nonlinear systems

The evolution of models for star formation in galaxies with disk and halo components is discussed. Two phases for the halo (gas and stars) and three for the disk (including clouds) are used in these calculations. The star-formation history is followed using nonlinear phase-coupling models which completely determine the populations of the phases as a function of time. It is shown that for a wide range of parameters, including the effects of both spontaneous and stimulated star formation and mass exchange between the spatial components of the system, the observed chemical history of the galaxy can easily be obtained. The most sensitive parameter in the detailed metallicity and star-formation history for the system is the rate of return of gas to the diffuse phase upon stellar death.

Shore, Steven N.↗
DOE OSTI2016

The metal abundances across cosmic time (MACT) Survey. I. Optical spectroscopy in the subaru deep field

Deep rest-frame optical spectroscopy is critical for characterizing and understanding the physical conditions and properties of the ionized gas in galaxies. Here, we present a new spectroscopic survey called “Metal Abundances across Cosmic Time” or MACT, which will obtain rest-frame optical spectra for ∼3000 emission-line galaxies. This paper describes the optical spectroscopy that has been conducted with MMT/Hectospec and Keck/DEIMOS for ≈1900 z = 0.1–1 emission-line galaxies selected from our narrowband and intermediate-band imaging in the Subaru Deep Field. In addition, we present a sample of 164 galaxies for which we have measured the weak [O iii]λ4363 line (66 with at least 3σ detections and 98 with significant upper limits). This nebular emission line determines the gas-phase metallicity by measuring the electron temperature of the ionized gas. This paper presents the optical spectra, emission-line measurements, interstellar properties (e.g., metallicity, gas density), and stellar properties (e.g., star formation rates, stellar mass). Paper II of the MACT survey (Ly et al.) presents the first results on the stellar mass–gas metallicity relation at z ≲ 1 using the sample with [O iii]λ4363 measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Radial Distribution of Mono-metallicity Populations in the Galactic Disk as Evidence for Two-phase Disk Formation

Recent determinations of the radial distributions of mono-metallicity populations (MMPs, i.e., stars in narrow bins in [Fe/H] within wider [α/Fe] ranges) by the SDSS-III/APOGEE DR12 survey cast doubts on the classical thin- and thick-disk dichotomy. The analysis of these observations led to the non-[α/Fe] enhanced populations splitting into MMPs with different surface densities according to their [Fe/H]. By contrast, [α/Fe] enhanced (i.e., old) populations show a homogeneous behavior. We analyze these results in the wider context of disk formation within non-isolated halos embedded in the Cosmic Web, resulting in a two-phase mass assembly. By performing hydrodynamical simulations in the context of the ΛCDM model, we have found that the two phases of halo mass assembly (an early fast phase, followed by a slow phase with low mass-assembly rates) are very relevant to determine the radial structure of MMP distributions, while radial mixing only plays a secondary role, depending on the coeval dynamical and/or destabilizing events. Indeed, while the frequent dynamical violent events occuring at high redshift remove metallicity gradients and imply efficient stellar mixing, the relatively quiescent dynamics after the transition keeps [Fe/H] gaseous gradients and prevents newly formed stars from suffering strong radial mixing. By linking the two-component disk concept with the two-phase halo mass-assembly scenario, our results set halo virialization (the event marking the transition from the fast to the slow phases) as the separating event that marks periods that are characterized by different physical conditions under which thick- and thin-disk stars were born.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Radiation‐Resistant Aluminum Alloy for Space Missions in the Extreme Environment of the Solar System

Future human exploration of the solar system demands advanced materials capable of withstanding extreme environments, particularly exposure to solar energetic particle radiation. Current material selection criteria for space applications prioritize a high strength-to-weight ratio, high corrosion resistance and manufacturability, favoring age-hardenable Al-based alloys. However, conventional precipitation-hardened Al alloys suffer from irradiation-assisted dissolution of strengthening phases at doses as low as 0.2 displacements-per-atom (dpa), undermining their performance. Furthermore, these alloys develop radiation-induced defects, such as dislocation loops and voids, even at low doses. This study presents a novel ultrafine-grained (UFG) Al-based alloy, designed using the crossover alloying concept and strengthened by T-phase precipitates, featuring a chemically-complex structure with 162 atoms in its unit cell composed of Mg 32 (Zn,Al) 49 . It is showed that T-phase precipitates have exceptional radiation tolerance up to 24 dpa. Owing to the nanoscale UFG structure, dislocation loops are suppressed, and voids are only observed beyond 75 dpa. Microtensile tests up to 20 dpa confirm the preservation of mechanical performance under irradiation. The results underline the potential of this alloy as a radiation-resistant, lightweight material for future space applications. Three key strategies enable this performance: (i) stabilization of a UFG microstructure, (ii) T-phase precipitation featuring a highly negative Gibbs free energy and chemically-complex giant unit cell, and (iii) precise process control to prevent grain growth during heat treatment and irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gramicidin and chlorhexidine encapsulated in bicontinuous microemulsions: Antimicrobial activity performance and their impact on self‐assembly

The utility of bicontinuous microemulsions (BMEs) as carriers of the antimicrobial peptide (AMP) gramicidin D and antiseptic chlorhexidine was investigated for possible topical delivery to chronic wounds. The two water-insoluble solutes dissolved in pre-formed one-phase BMEs of Water/Polysorbate 80/Limonene/Ethanol/Glycerol and Water/Aerosol-OT (AOT)/Polysorbate 85/Isopropyl Myristate and an AOT/Polysorbate 85 Winsor-III system, achieving gramicidin and chlorhexidine concentrations of 1.0 wt% and 0.5% individually and 0.5% and 0.3% in mixtures at 22°C, respectively. Small-angle neutron scattering measurements demonstrated that both solutes decreased surfactant interfacial activity and increased interfacial fluidity for the Polysorbate 80 system. For the AOT/Polysorbate 85 systems, ellipsoidal aggregates consisting of gramicidin and likely adsorbed surfactant and oil formed, while chlorhexidine enhanced the surface activity of surfactants. According to bioassays performed on artificial skin, the incorporation of melittin, gramicidin, and chlorhexidine in general enhanced the bioactivity of Polysorbate 80 BMEs for 24 h treatment against relevant antibiotic-resistant bacteria found on skin relative to controls. Yet, BME treatments were less effective than aqueous melittin control, in contrast to well diffusion bioassays performed previously. The results reflect the strong impact of AMPs and antiseptics on BME structure and dynamics and the complexity of formulating BMEs for optimal antimicrobial activity.

antimicrobial peptides↗
DOE OSTI2021

Trace Key Mechanistic Features of the Arsenite Sequestration Reaction with Nanoscale Zerovalent Iron

Nanoscale zerovalent iron (nZVI) is considered as a highly efficient material for sequestrating arsenite, but the origin of its high efficacy as well as the chemical transformations of arsenite during reaction is not well understood. Here, in this study, we report an in situ X-ray absorption spectroscopy (XAS) study to investigate the complex mechanism of nZVI reaction with arsenite under anaerobic conditions at the time scale from seconds to days. The time-resolved XAS analysis revealed a gradual oxidation of As III to As V in the course of minutes to hours in both the solid and liquid phase for the high (above 0.5 g/L) nZVI dose system. When the reaction time increased up to 60 days, As V became the dominant species. The quick-scanning extended X-ray absorption fine structure (QEAXFS) was introduced to discover the transient intermediate at the highly reactive stage, and a small red-shift in As K-edge absorption edge was observed. The QEAXFS combined with density functional theory (DFT) calculation suggested that the red-shift is likely due to the electron donation in a Fe-O-As complex and possible active sites of As sequestrations include Fe(OH) 4 and 4-Fe cluster. This is the first time that the transient reaction intermediate was identified in the As-nZVI sequestration system at the fast-reacting early stage. This study also demonstrated usefulness of in situ monitoring techniques in environmental water research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Metal-poor dwarf galaxies in the SIGRID galaxy sample. I. H II region observations and chemical abundances

In this paper we present the results of observations of 17 H II regions in thirteen galaxies from the SIGRID sample of isolated gas-rich irregular dwarf galaxies. The spectra of all but one of the galaxies exhibit the auroral [O III] 4363 Å line, from which we calculate the electron temperature, T{sub e} , and gas-phase oxygen abundance. Five of the objects are blue compact dwarf galaxies, of which four have not previously been analyzed spectroscopically. We include one unusual galaxy which exhibits no evidence of the [N II] λλ 6548,6584 Å lines, suggesting a particularly low metallicity (< Z {sub ☉}/30). We compare the electron temperature based abundances with those derived using eight of the new strong-line diagnostics presented by Dopita et al. Using a method derived from first principles for calculating total oxygen abundance, we show that the discrepancy between the T{sub e} -based and strong-line gas-phase abundances have now been reduced to within ∼0.07 dex. The chemical abundances are consistent with what is expected from the luminosity-metallicity relation. We derive estimates of the electron densities and find them to be between ∼5 and ∼100 cm{sup –3}. We find no evidence for a nitrogen plateau for objects in this sample with metallicities 0.5 > Z {sub ☉} > 0.15.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

HORIZON RUN 3: TOPOLOGY AS A STANDARD RULER

We study the physically self-bound cold dark matter halo distribution, which we associate with the massive galaxies within Horizon Run 3, to estimate the accuracy of the determination of the cosmological distance scale measured by the topology analysis. We apply the routine '''Contour 3D''' to the 108 Mock Survey of π steradians out to redshift z = 0.6, which effectively corresponds to the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS) survey, and compare the topology with that of a Gaussian random phase field. We find that given three separate smoothing lengths λ = 15, 21, and 34 h {sup –1} Mpc, the least χ{sup 2} fit genus per unit volume (g) yields a 1.7% fractional uncertainty in smoothing length and angular diameter distance to z = 0.6. This is an improvement on former calibrations and presents an error estimate competitive with baryon acoustic oscillation scale techniques. We also present three-dimensional graphics of the Horizon Run 3 spherical mock survey to show a wealth of large-scale structures of the universe that are expected for surveys like BOSS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

ASASSN-18tb: a most unusual Type Ia supernova observed by TESS and SALT

ABSTRACT We present photometric and spectroscopic observations of the unusual Type Ia supernova ASASSN-18tb, including a series of Southern African Large Telescope spectra obtained over the course of nearly six months and the first observations of a supernova by the Transiting Exoplanet Survey Satellite. We confirm a previous observation by Kollmeier et al. showing that ASASSN-18tb is the first relatively normal Type Ia supernova to exhibit clear broad (∼1000 km s−1) H α emission in its nebular-phase spectra. We find that this event is best explained as a sub-Chandrasekhar mass explosion producing $M_{\mathrm{ Ni}} \approx 0.3\,\, \rm {M}_\odot$. Despite the strong H α signature at late times, we find that the early rise of the supernova shows no evidence for deviations from a single-component power-law and is best fit with a moderately shallow power law of index 1.69 ± 0.04. We find that the H α luminosity remains approximately constant after its initial detection at phase +37 d, and that the H α velocity evolution does not trace that of the Fe iii λ4660 emission. These suggest that the H α emission arises from a circumstellar medium (CSM) rather than swept-up material from a non-degenerate companion. However, ASASSN-18tb is strikingly different from other known CSM-interacting Type Ia supernovae in a number of significant ways. Those objects typically show an H α luminosity two orders of magnitude higher than what is seen in ASASSN-18tb, pushing them away from the empirical light-curve relations that define ‘normal’ Type Ia supernovae. Conversely, ASASSN-18tb exhibits a fairly typical light curve and luminosity for an underluminous or transitional SN Ia, with MR ≈ −18.1 mag. Moreover, ASASSN-18tb is the only SN Ia showing H α from CSM interaction to be discovered in an early-type galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Dirac spectral density in N f = 2 + 1 QCD at T = 230 MeV

We compute the renormalized Dirac spectral density in N f = 2 + 1 QCD at physical quark masses, temperature T = 230 MeV , and system size L s = 3.4 fm . To that end, we perform a pointwise continuum limit of the staggered density in lattice QCD with staggered quarks. We find, for the first time, that a clear infrared structure (IR peak) emerges in the density of the Dirac operator describing dynamical quarks. We also provide numerical evidence that a component of this peak, which becomes dominant in the thermodynamic limit, is due to a nontrivial accumulation of near-zero modes. Features of this structure are consistent with those previously attributed to the recently proposed IR phase of thermal QCD. Our results (i) provide the only complete first-principles evidence that these IR features exist and are physical, (ii) improve the upper bound for IR phase transition temperature T IR so that the new window is 200 < T IR < 230 MeV , and (iii) are consistent with the nonrestoration of anomalous U A ( 1 ) symmetry (chiral limit) below T = 230 MeV . Published by the American Physical Society 2024

Alexandru, Andrei (ORCID:0000000345471554)↗