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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Mapping the effects of physical and chemical reduction parameters on local atomic distributions within bimetallic nanoparticles

Bimetallic nanoparticles prove advantageous over their monometallic counterparts due to the tunable, hybrid properties that result from combining different atomic species in a controlled way. The favorable optical and catalytic properties resulting from AgAu nanoparticle formation have been widely attributed to the existence of Ag–Au bonds, the maximization of which assumes the formation of a homogeneous alloy. Despite the importance of atomic scale structure in these systems, synthetic studies are typically not paired with structural characterization at the atomic scale. Herein, a comprehensive synthetic exploration of physical and chemical reduction parameters of resulting nanoparticle products is complemented with thorough X-ray characterization to probe how these parameters affect atomic scale alloy distributions within AgAu nanoparticles. Presented evidence shows Ag is substantially underincorporated into nanoparticle constructs compared with solution Ag : Au ratios regardless of precursor :reductant ratio or volume of reductant added. Both Ag and Au exhibit significant local clustering, with Ag distributed preferentially towards the nanoparticle surface. Most significantly, the results of this investigation suggest that reduction parameters alone can affect the local alloy distributions and homogeneity within bimetallic nanoparticles, even when the ratio of metallic precursors remains constant. Overall, this investigation presents the ability to control alloy distributions using kinetics and provides new considerations for optimizing synthetic methods to produce functional bimetallic nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Localization of Zn 2+ ions affects the structural folding and mechanics of Nereis virens Nvjp-1

Several biological organisms utilize metal-coordination bonds to produce remarkable materials, such as the jaw of the marine worm Nereis virens, where metal-coordination bonds yield remarkable hardness without mineralization. Though the structure of a major component of the jaw, the Nvjp-1 protein, has recently been resolved, a detailed nanostructural understanding of the role of metal ions on the structural and mechanical properties of the protein is missing, especially with respect to the localization of metal ions. In this work, atomistic replica exchange molecular dynamics with explicit water and Zn 2+ ions and steered molecular dynamics simulations were used to explore how the initial localization of the Zn 2+ ions impacts the structural folding and mechanical properties of Nvjp-1. We found that the initial distribution of metal ions for Nvjp-1, and likely for other proteins with high amounts of metal-coordination, has important effects on the resulting structure, with larger metal ion quantity resulting in a more compact structure. These structural compactness trends, however, are independent from the mechanical tensile strength of the protein, which increases with greater hydrogen bond content and uniform distribution of metal ions. Our results indicate that different physical principles underlie the structure or mechanics of Nvjp-1, with broader implications in the development optimized hardened bioinspired materials and the modeling of proteins with significant metal ion content.

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

Elucidating the local structure of Li 1+ x Al x Ti 2– x (PO 4 ) 3 and Li 3 Al x Ti 2– x (PO 4 ) 3 ( x = 0, 0.3) via total scattering

Li 1+x Al x Ti 2–x (PO 4 ) 3 (LATP) and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3) are promising candidates in all-solid-state batteries due to their high room temperature conductivity of 10 –3 S cm –1 and air- and moisture-stability. They also exhibit unusual thermal expansion properties, with Li 1+x Al x Ti 2–x (PO 4 ) 3 showing near-zero thermal expansion along the a axis while Li 3 Al x Ti 2–x (PO 4 ) 3 exhibits polynomial positive thermal expansion along the a axis and polynomial negative thermal expansion along the c axis. A crucial component to understanding these properties is understanding the local structure. Total scattering is a powerful analytical technique as it provides information on the long-range, average structure as well as the local structure. Here, we report the first X-ray and neutron total scattering experiments performed on Li 1+x Al x Ti 2–x (PO 4 ) 3 and Li 3 Al x Ti 2–x (PO 4 ) 3 (x = 0, 0.3). We show that the PO 4 and TiO 6 polyhedra experience very little expansion of the P/Ti–O bonds up to 800 °C, nor is there much expansion when the Li content increases significantly. The minor thermal expansion of the nearest-neighbor bonds of the polyhedra is revealed to be the reason behind the unusual thermal expansion properties, causing the near-zero thermal expansion along a in Li 1+x Al x Ti 2–x (PO 4 ) 3 and moving as whole units in Li 3 Al x Ti 2–x (PO 4 ) 3 . The structural robustness of the framework is also the reason for the increased conductivity as Li content increases, as the framework remains undistorted as Li content increases, permitting Li-ion mobility as the number of charge carriers increases. Finally, this suggests that phosphate-based framework materials beyond LATP would also be a good material space to explore for new Li-ion (and other ion-) conducting materials.

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

Local structure effects of carbon-doping on the phase change material Ge 2 Sb 2 Te 5

Ge 2 Sb 2 Te 5 is used in phase change memory, a nonvolatile memory technology, due to its phase change properties. The primary advantage of phase change memory over the state-of-the-art (flash memory) is its simple and small device geometry, which allows for denser nodes and lower power consumption. In phase change memory, resistive heating induces fast switching between the high resistance amorphous and low resistance crystalline phases, corresponding to storage of low and high digital states, respectively. However, the instability of the amorphous phase of Ge 2 Sb 2 Te 5 presents issues with processing and long-term data storage; such issues can be resolved by C doping, which stabilizes the amorphous phase and raises the crystallization temperature. To better understand the local structural effects of C doping on Ge 2 Sb 2 Te 5 , in situ Ge K-edge X-ray absorption spectroscopy measurements were taken during heating of films with various C doping concentrations. Here, the range of structural transformation temperatures derived from X-ray absorption near-edge structure analysis across the C doping series proved narrower than crystallization temperatures reported in similar in situ X-ray diffraction experiments, which may reflect changes in local structure that precede long-range ordering during crystallization. In addition, rigorous extended X-ray absorption fine structure fitting across and between temperature series revealed effects of C doping on the rigidity of Ge–Te bonds at low (2 at% and 4 at%) C concentrations.

Langhout, John D.↗
DOE OSTI2024

Quantitative local state of charge mapping by operando electrochemical fluorescence microscopy in porous electrodes

We introduce operando quantitative electrochemical fluorescence state of charge mapping (QEFSM), a non-invasive technique to study operating electrochemical systems along with a new design of optically transparent microfluidic redox flow cells compatible with the most demanding optical requirements. QEFSM allows quantitative mappings of the concentration of a particular oxidation state of a redox-active species within a porous electrode during its operation. In this study, we used confocal microscopy to map the fluorescence signal of the reduced form of 2,7-anthraquinone disulfonate (AQDS) in a set of multistep-chronoamperometry experiments. Calibrating these images and incorporating an analytical model of quinhydrone heterodimer formation with no free parameters, and accounting for the emission of each species involved, we determined the local molecular concentration and the state of charge (SOC) fields within a commercial porous electrode during operation. With this method, electrochemical conversion and species advection, reaction and diffusion can be monitored at heretofore unprecedented transverse and axial resolution (1 μm and 25 μm, respectively) at frame rates of 0.5 Hz, opening new routes to understanding local electrochemical processes in porous electrodes. Here, we observed pore-scale SOC inhomogeneities appearing when the fraction of electroactive species converted in a single pass through the electrode becomes large.

42 ENGINEERING↗
DOE OSTI2025

Asymmetric linker generates intrinsically disordered metal–organic framework with local MOF-74 structure

Here, we report an intrinsically disordered MOF in the MOF-74 family, Mg 2−x (as-dobpdc) (as-dobpdc 4− = 3′,4-dioxidobiphenyl-3,4′-dicarboxylate). Despite the absence of crystallinity, this material exhibits local ordering consistent with that of its crystalline isomers, maintains porosity, and exhibits a high density of open metal sites. Metal–organic frameworks (MOFs) are typically valued for their combination of crystallinity, porosity, and tunability. However, amorphous MOFs can retain local order while introducing advantages, such as broader distribution of active sites types, reduced thermal conductivity, and emergent modes of tunability via control over the type of disorder. Conventional amorphization strategies rely on external stimuli including pressure, temperature, stress, electrical discharge, or fast precipitation. Recently, amorphous MOFs have been accessed directly using low symmetry organic linkers.

Dinakar, Bhavish [Massachusetts Institute of Techn↗
DOE OSTI2026

Carbon doping in GeTe drives differences in local structure and properties

Advances in low-power, energy-efficient information storage and computing require understanding and controlling the atomic and nanoscale structures of functional materials, such as phase-change materials. Phase-change memory technology enables nonvolatile, low-power memory in devices by storing information through reversible changes in a phase-change material's atomic structure (i.e., transformations between amorphous and crystalline phases) that have corresponding changes in properties, including electronic resistivity and optical reflectivity. Here, we apply complementary X-ray absorption spectroscopy and X-ray pair distribution function analyses to experimentally identify the local- and medium-range atomic structure differences of GeTe and C-doped GeTe thin films. Upon controlled heating, composition- and temperature-dependent atomic structure evolution in GeTe and C-doped GeTe films shows differences in bonding behavior and local structure that directly influence crystallization onset temperature. We find that the introduction of C interrupts Ge–Ge bonds in amorphous GeTe, altering the as-deposited structure to be more similar to the distorted rocksalt structure of crystalline α–GeTe. The change alters the response of the amorphous atomic structure to heating and also lowers the crystallization onset temperature, from 230 °C in GeTe to 220 °C in the C-doped film. The combined insights from both X-ray techniques provide understanding of structural transformations that enables the development and optimization of next-generation memory and computing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The structure of importin α and the nuclear localization peptide of ChREBP, and small compound inhibitors of ChREBP–importin α interactions

The carbohydrate response element binding protein (ChREBP) is a glucose-responsive transcription factor that plays a critical role in glucose-mediated induction of genes involved in hepatic glycolysis and lipogenesis. In response to fluctuating blood glucose levels ChREBP activity is regulated mainly by nucleocytoplasmic shuttling of ChREBP. Under high glucose ChREBP binds to importin α and importin β and translocates into the nucleus to initiate transcription. We have previously shown that the nuclear localization signal site (NLS) for ChREBP is bipartite with the NLS extending from Arg158 to Lys190. Here, we report the 2.5 Å crystal structure of the ChREBP-NLS peptide bound to importin α. The structure revealed that the NLS binding is monopartite, with the amino acid residues K171RRI174 from the ChREBP-NLS interacting with ARM2–ARM5 on importin α. We discovered that importin α also binds to the primary binding site of the 14-3-3 proteins with high affinity, which suggests that both importin α and 14-3-3 are each competing with the other for this broad-binding region (residues 117–196) on ChREBP. We screened a small compound library and identified two novel compounds that inhibit the ChREBP-NLS/importin α interaction, nuclear localization, and transcription activities of ChREBP. These candidate molecules support developing inhibitors of ChREBP that may be useful in treatment of obesity and the associated diseases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Star formation and AGN feedback in the local Universe: Combining LOFAR and MaNGA

The effect of active galactic nuclei (AGN) on their host galaxies – in particular their levels of star formation – remains one of the key outstanding questions of galaxy evolution. Successful cosmological models of galaxy evolution require a fraction of energy released by an AGN to be redistributed into the interstellar medium to reproduce the observed stellar mass and luminosity function and to prevent the formation of over-massive galaxies. Observations have confirmed that the radio-AGN population is energetically capable of heating and redistributing gas at all phases, however, direct evidence of AGN enhancing or quenching star formation remains rare. With modern, deep radio surveys and large integral field spectroscopy (IFS) surveys, we can detect fainter synchrotron emission from AGN jets and accurately probe the star-forming properties of galaxies, respectively. Here, in this paper, we combine data from the LOw Frequency ARray Two-meter Sky Survey (LoTSS) with data from one of the largest optical IFS surveys, Mapping Nearby Galaxies at Apache Point Observatory (MaNGA), to probe the star-forming properties of 307 local (z < 0.15) galaxies that host radio-detected AGN (RDAGN). We compare our results to a robust control sample of non-active galaxies that each match the stellar mass, redshift, visual morphology, and inclination of a RDAGN host. We find that RDAGN and control galaxies have broad star-formation rate (SFR) distributions, typically lie below the SFMS, and have negative stellar light-weighted age gradients. These results indicate that AGN selected based on their current activity are not responsible for suppressing their host galaxies’ star formation. Rather, our results support the maintenance mode role that radio AGN are expected to have in the local Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The chemical composition of globular clusters in the Local Group

We present detailed chemical abundance measurements for 45 globular clusters (GCs) associated with galaxies in (and, in one case, beyond) the Local Group. The measurements are based on new high-resolution integrated-light spectra of GCs in the galaxies NGC 185, NGC 205, M 31, M 33, and NGC 2403, combined with reanalysis of previously published observations of GCs in the Fornax dSph, WLM, NGC 147, NGC 6822, and the Milky Way. The GCs cover the range -2.8 < [Fe/H] < -0.1 and we determined abundances for Fe, Na, Mg, Si, Ca, Sc, Ti, Cr, Mn, Ni, Cu, Zn, Zr, Ba, and Eu. Corrections for non local thermodynamic equilibrium effects are included for Na, Mg, Ca, Ti, Mn, Fe, Ni, and Ba, building on a recently developed procedure. For several of the galaxies, our measurements provide the first quantitative constraints on the detailed composition of their metal-poor stellar populations. Overall, the GCs in different galaxies exhibit remarkably uniform abundance patterns of the α, iron-peak, and neutron-capture elements, with a dispersion of less than 0.1 dex in [α/Fe] for the full sample. There is a hint that GCs in dwarf galaxies are slightly less α-enhanced (by ~0.04 dex on average) than those in larger galaxies. One GC in M 33 (HM33-B) resembles the most metal-rich GCs in the Fornax dSph (Fornax 4) and NGC 6822 (SC7) by having α-element abundances closer to scaled-solar values, possibly hinting at an accretion origin. A principal components analysis shows that the α-element abundances strongly correlate with those of Na, Sc, Ni, and Zn. Several GCs with [Fe/H] < -1.5 are deficient in Mg compared to other α-elements. We find no GCs with strongly enhanced r-process abundances as reported for metal-poor stars in some ultra-faint dwarfs and the Magellanic Clouds. The similarity of the abundance patterns for metal-poor GCs in different environments points to similar early enrichment histories and only allow for minor variations in the initial mass function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

J-PLUS: Uncovering a large population of extreme [OIII] emitters in the local Universe

Over the past decades, several studies have discovered a population of galaxies that undergo very strong star formation events. They are called extreme emission line galaxies (EELGs). We exploit the capabilities of the Javalambre Photometric Local Universe Survey (J-PLUS), a wide-field multifilter survey, with which 2000 square degrees of the northern sky are already observed. We use it to identify EELGs at low redshift by their [OIII]5007 emission line. We intend to provide a more complete, deep, and less biased sample of local EELGs. We selected objects with an excess of flux in the J-PLUS medium-band J0515 filter, which covers the [OIII] line at z < 0.06. We removed contaminants (stars and higher-redshift systems) using J-PLUS and WISE infrared photometry, with SDSS spectra as a benchmark. We performed spectral energy distribution fitting to estimate the physical properties of the galaxies: line fluxes, equivalent widths (EWs), masses, stellar population ages, and so on. We identify 466 EELGs at z < 0.06 with [OIII] EW over 300 Å and an r-band magnitude below 20, of which 411 were previously unknown. Most show compact morphologies, low stellar masses (log(M • /M ⊙ ) ~ 8.13 –0.58 +0.61 ), low dust extinction (E( B–V ) ~ 0.1 –0.1 +0.2 ), and very young bursts of star formation (3.0 –2.0 +2.7 Myr). Our method is up to ~20 times more efficient in detecting EELGs per Mpc 3 than broadband surveys, and it is as complete as magnitude-limited spectroscopic surveys (but reaches fainter objects). The sample is not directly biased against strong Hα emitters, in contrast with works using broadband surveys. We demonstrate that J-PLUS can identify a large sample of previously unknown EELGs showing unique properties following a clear selection process. A fraction of the EELGs are probably similar to the first galaxies in the Universe, but they are at a much lower redshift, which makes them ideal targets for follow-up studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Hidden depths in the local Universe: The Stellar Stream Legacy Survey

Context. Mergers and tidal interactions between massive galaxies and their dwarf satellites are a fundamental prediction of the Lambda-cold dark matter cosmology. These events are thought to provide important observational diagnostics of non-linear structure formation. Stellar streams in the Milky Way and Andromeda are spectacular evidence for ongoing satellite disruption. However, constructing a statistically meaningful sample of tidal streams beyond the Local Group has proven a daunting observational challenge, and the full potential for deepening our understanding of galaxy assembly using stellar streams has yet to be realised. Aims. Here we introduce the Stellar Stream Legacy Survey, a systematic imaging survey of tidal features associated with dwarf galaxy accretion around a sample of ~3100 nearby galaxies within z~0.02, including about 940 Milky Way analogues. Methods. Our survey exploits public deep imaging data from the DESI Legacy Imaging Surveys, which reach surface brightness as faint as ~29 mag arcsec –2 in the r band. As a proof of concept of our survey, we report the detection and broad-band photometry of 24 new stellar streams in the local Universe. Results. We discuss how these observations can yield new constraints on galaxy formation theory through comparison to mock observations from cosmological galaxy simulations. These tests will probe the present-day mass assembly rate of galaxies, the stellar populations and orbits of satellites, the growth of stellar halos, and the resilience of stellar disks to satellite bombardment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Localizing the non-thermal X-ray emission of PSR J2229+6114 from its multi-wavelength pulse profiles

Context.Pulsars are detected over the whole electromagnetic spectrum, from radio wavelengths up to very high energies, in the GeV-TeV range. While the radio emission site for young pulsars is well constrained to occur at altitudes about several percent of the light-cylinder radius andγ-ray emission is believed to be produced in the striped wind, outside the light cylinder, the non-thermal X-ray production site remains unknown. Aims.The aim of this Letter is to localize the non-thermal X-ray emission region based on a multi-wavelength pulse profile fitting for PSR J2229+6114, which stands as a particularly good candidate given its high X-ray brightness. Methods.Based on the geometry deduced from the joint radio andγ-ray pulse profiles, we fixed the magnetic axis inclination angle and the line-of-sight (LoS) inclination angle. However, we left the region of X-ray emission unlocalized, setting it somewhere between the surface and the light cylinder. We localized this region and its extension by fitting the X-ray pulse profile as observed by the NICER,NuSTAR, and RXTE telescopes in the ranges of 2–7 keV, 3–10 keV, and 9.4–22.4 keV, respectively. Results.We constrained the non-thermal X-ray emission to arise from altitudes between 0.2 r L and 0.55 r L wherer L is the light-cylinder radius. The magnetic obliquity is approximatelyα ≈ 45° −50° and the LoS inclination angle isζ ≈ 32° −48°. Conclusions.This Letter is among the first works to offer a tight constraint on the location of non-thermal X-ray emission from pulsars. We plan to apply this procedure to several other promising candidates to confirm this new result.

Astronomy & Astrophysics↗
DOE OSTI2020

Chiral algebra, localization, modularity, surface defects, and all that

We study the 2D vertex operator algebra (VOA) construction in 4D N = 2 superconformal field theories on S 3 × S 1 , focusing on both old puzzles and new observations. The VOA lives on a two-torus T 2 &#x2282; S 3 &#xD7; S 1 , it is 1 2 Z -graded, and this torus is equipped with the natural choice of spin structure (1,0) for the Z + 1 2 -graded operators, corresponding to the NS sector vacuum character. By analyzing the possible refinements of the Schur index that preserves the VOA, we find that it admits discrete deformations, which allows access to the remaining spin structures (1,1), (0,1), and (0,0), of which the latter two involve the inclusion of a particular surface defect. For Lagrangian theories, we perform the detailed analysis: we describe the natural supersymmetric background, perform localization, and derive the gauged symplectic boson action on a torus in any spin structure. In the absence of flavor fugacities, the 2D and 4D path integrals precisely match, including the Casimir factors. We further analyze the 2D theory: we identify its integration cycle and the two-point functions and interpret flavor holonomies as screening charges in the VOA. Next, we make some observations about modularity; the T-transformation acts on our four partition functions and lifts to a large diffeomorphism on S 3 × S 1 . More interestingly, we generalize the four partition functions on the torus to an infinite family labeled by both the spin structure and the integration cycle inside the complexified maximal torus of the gauge group. Members of this family transform into one another under the full modular group, and we confirm the recent observation that the S-transform of the Schur index in Lagrangian theories exhibits logarithmic behavior. Finally, we comment on how locally our background reproduces the Ω-background.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Modeling q 95 windows for the suppression of edge localized modes by resonant magnetic perturbations in the DIII-D tokamak

A toroidal asymptotic matching model of the response of a tokamak plasma to a static resonant magnetic perturbation (RMP) is used to simulate the n = 3 RMP-induced edge-localized-mode-suppression windows in q 95 that are evident when the plasma current is slowly ramped in DIII-D discharge #145380. All quantities employed in the simulation are derived from experimental measurements, apart from the neutral particle data. Three cases are considered. In the first case, the natural frequencies of tearing modes resonant in the plasma are determined by the ion flows at the corresponding resonant surfaces, which is the prediction of nonlinear tearing mode theory. In the second case, the natural frequencies are determined by the local E x B velocities at the resonant surfaces. In the third case, the natural frequencies are determined by the electron flows at the resonant surfaces, which is the prediction of linear tearing mode theory. The second case gives the best agreement between the simulations and the experimental observations. The first and third cases only lead to partial agreement between the simulations and the observations. In the first case, the lack of complete agreement may be a consequence of using an inaccurate assumption for the neutral particle distribution in the pedestal. In the third case, the lack of complete agreement is probably due to the fact that the response of a tokamak plasma to an RMP is not accurately described by linear tearing mode theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗