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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The AMUSING++ Nearby Galaxy Compilation. I. Full Sample Characterization and Galactic-scale Outflow Selection

We present here AMUSING++: the largest compilation of nearby galaxies observed with the MUSE integral-field spectrograph so far. This collection consists of 635 galaxies from different MUSE projects covering the redshift interval 0.0002 < z < 0.1. The sample and its main properties are characterized and described here. It includes galaxies of almost all morphological types, with a good coverage in its color–magnitude diagram, within the stellar mass range between 10{sup 8} and 10{sup 12} M {sub ⊙}, and with properties resembling those of a diameter-selected sample. The AMUSING++ sample is, therefore, suitable for studying, with unprecendented detail, the properties of nearby galaxies at global and local scales, providing us with more than 50 million individual spectra. We use this compilation to investigate the presence of galactic outflows. We exploit the use of combined emission-line images to explore the shape of the different ionized components and the distribution along classical diagnostic diagrams to disentangle the different ionizing sources across the optical extension of each galaxy. We use the cross-correlation function to estimate the level of symmetry of the emission lines as an indication of the presence of shocks and/or active galactic nuclei. We uncovered a total of 54 outflows, comprising ∼8% of the sample. A large number of the discovered outflows correspond to those driven by active galactic nuclei (∼60%), suggesting some bias in the selection of our sample. No clear evidence was found that outflow host galaxies are highly star-forming, and outflows appear to be found within all galaxies around the star-formation sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Detection and Characterization of Be+sdO Binaries from HST/STIS FUV Spectroscopy

The B emission-line stars are rapid rotators that were probably spun up by mass and angular momentum accretion through mass transfer in an interacting binary. Mass transfer will strip the donor star of its envelope to create a small and hot subdwarf remnant. Here we report on Hubble Space Telescope/STIS far-ultraviolet spectroscopy of a sample of Be stars that reveals the presence of the hot sdO companion through the calculation of cross-correlation functions of the observed and model spectra. We clearly detect the spectral signature of the sdO star in 10 of the 13 stars in the sample, and the spectral signals indicate that the sdO stars are hot, relatively faint, and slowly rotating as predicted by models. A comparison of their temperatures and radii with evolutionary tracks indicates that the sdO stars occupy the relatively long-lived, He-core burning stage. Only 1 of the 10 detections was a known binary prior to this investigation, which emphasizes the difficulty of finding such Be+sdO binaries through optical spectroscopy. However, these results and others indicate that many Be stars probably host hot subdwarf companions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Hunt for Starspots in HARPS Spectra of G and K Stars

We present a method for detecting starspots on cool stars using the cross-correlation function (CCF) of high-resolution molecular spectral templates applied to archival high-resolution spectra of G and K stars observed with the High Accuracy Radial Velocity Planet Searcher (HARPS)/HARPS-N. We report nondetections of starspots on the Sun even when the Sun was spotted, the solar twin 18 Scorpii, and the very spotted Sun-like star HAT-P-11, suggesting that Sun-like starspot distributions will be invisible to the CCF technique, and should not produce molecular absorption signals that might be confused for signatures of exoplanet atmospheres. We detect strong TiO absorption in the T Tauri K-dwarfs LkCa 4 and AA Tau, consistent with significant coverage by cool regions. We show that despite the nondetections, the technique is sensitive to relatively small spot coverages on M dwarfs and large starspot areas on Sun-like stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multiplicity and transverse momentum dependence of charge-balance functions in pPb and PbPb collisions at LHC energies

Measurements of the charge-dependent two-particle angular correlation function in proton-lead (pPb) collisions at a nucleon-nucleon center-of-mass energy of $\sqrt{s_{NN}}$ = 8.16 TeV and lead-lead (PbPb) collisions at $\sqrt{s_{NN}}$ = 5.02 TeV are reported. The pPb and PbPb data sets correspond to integrated luminosities of 186 nb -1 and 0.607 nb -1 , respectively, and were collected using the CMS detector at the CERN LHC. The charge-dependent correlations are characterized by balance functions of same- and opposite-sign particle pairs. The balance functions, which contain information about the creation time of charged particle pairs and the development of collectivity, are studied as functions of relative pseudorapidity (Δη) and relative azimuthal angle (Δφ), for various multiplicity and transverse momentum (p T ) intervals. A multiplicity dependence of the balance function is observed in Δη and Δφ for both systems. The width of the balance functions decreases towards high-multiplicity collisions in the momentum region < 2 GeV, for pPb and PbPb results. Integrals of the balance functions are presented in both systems, and a mild dependence of the charge-balancing fractions on multiplicity is observed. No multiplicity dependence is observed at higher transverse momentum. The data are compared with HYDJET, HIJING, and AMPT generator predictions, none of which capture completely the multiplicity dependence seen in the data. The comparison of results with different center-of-mass energies suggests that the balance functions become narrower at higher energies, which is consistent with the idea of delayed hadronization and the effect of radial flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Contrast and Temperature Dependence of Multi-epoch High-resolution Cross-correlation Exoplanet Spectroscopy

While high-resolution cross-correlation spectroscopy (HRCCS) techniques have proven effective at characterizing the atmospheres of transiting and nontransiting hot Jupiters, the limitations of these techniques are not well understood. We present a series of simulations of one HRCCS technique, which combines the cross-correlation functions from multiple epochs, to place temperature and contrast limits on the accessible exoplanet population for the first time. We find that planets approximately Saturn-sized and larger within ∼0.2 au of a Sun-like star are likely to be detectable with current instrumentation in the L band, a significant expansion compared with the previously studied population. Cooler (T {sub eq} ≤ 1000 K) exoplanets are more detectable than suggested by their photometric contrast alone as a result of chemical changes that increase spectroscopic contrast. The L-band CH{sub 4} spectrum of cooler exoplanets enables robust constraints on the atmospheric C/O ratio at T {sub eq} ∼ 900 K, which have proven difficult to obtain for hot Jupiters. These results suggest that the multi-epoch approach to HRCCS can detect and characterize exoplanet atmospheres throughout the inner regions of Sun-like systems with existing high-resolution spectrographs. We find that many epochs of modest signal-to-noise ratio (S/N{sub epoch} ∼ 1500) yield the clearest detections and constraints on C/O, emphasizing the need for high-precision near-infrared telluric correction with short integration times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Spatial and Kinematic Clustering of Stars in the Galactic Disk

The Galactic disk is expected to be spatially and kinematically clustered on many scales due to both star formation and the Galactic potential. In this work we calculate the spatial and kinematic two-point correlation functions (TPCF) using a sample of 1.7 × 10 6 stars with radial velocities from Gaia DR2. Clustering is detected on spatial scales of 1–300 pc and a velocity scale of 15 km s –1 . After removing bound structures, the data have a power-law index of γ ≈ –1 for 1 pc < Δr < 100 pc and γ ≲ –1.5 for Δr > 100 pc. We interpret these results with the aid of a star-by-star simulation of the Galaxy, in which stars are born in clusters orbiting in a realistic potential that includes spiral arms, a bar, and giant molecular clouds. We find that the simulation largely agrees with the observations at most spatial and kinematic scales. In detail, the TPCF in the simulation is shallower than the data at ≲20 pc scales, and steeper than the data at ≳30 pc. We also find a persistent clustering signal in the kinematic TPCF for the data at large Δv (>5 km s –1 ) that is not present in the simulations. We speculate that this mismatch between observations and simulations may be due to two processes: hierarchical star formation and transient spiral arms. Furthermore, we also predict that the addition of ages and metallicities measured with a precision of 50% and 0.05 dex, respectively, will enhance the clustering signal beyond current measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Spectral fluctuations in the Sachdev-Ye-Kitaev model

We present a detailed quantitative analysis of spectral correlations in the Sachdev-Ye-Kitaev (SYK) model. We find that the deviations from universal Random Matrix Theory (RMT) behavior are due to a small number of long-wavelength fluctuations (of the order of the number of Majorana fermions N ) from one realization of the ensemble to the next one. These modes can be parameterized effectively in terms of Q-Hermite orthogonal polynomials, the main contribution being due to scale fluctuations for which we give a simple analytical estimate. Our numerical results for N = 32 show that only the lowest eight polynomials are needed to eliminate the nonuniversal part of the spectral fluctuations. The covariance matrix of the coefficients of this expansion can be obtained analytically from low-order double-trace moments. We evaluate the covariance matrix of the first six moments and find that it agrees with the numerics. We also analyze the spectral correlations in terms of a nonlinear σ-model, which is derived through a Fierz transformation, and evaluate the one and two-point spectral correlation functions to two-loop order. The wide correlator is given by the sum of the universal RMT result and corrections whose lowest-order term corresponds to scale fluctuations. However, the loop expansion of the σ-model results in an ill-behaved expansion of the resolvent, and it gives universal RMT fluctuations not only for q= 4 or higher even q-body interactions, but also for the q= 2 SYK model albeit with a much smaller Thouless energy while the correct result in this case should have been Poisson statistics. In our numerical studies we analyze the number variance and spectral form factor for N = 32 and q = 4. We show that the quadratic deviation of the number variance for large energies appears as a peak for small times in the spectral form factor. After eliminating the long-wavelength fluctuations, we find quantitative agreement with RMT up to an exponentially large number of level spacings for the number variance or exponentially short times in the case of the spectral form factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction

Here, the adsorption of atomic H and H 2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.

08 HYDROGEN↗
DOE OSTI2023

Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation

Activating the C–H bonds of alkanes without further oxidation to more thermodynamically stable products, CO and CO 2 , is a long-sought goal of catalytic chemistry. Here, inspired by the monocopper active site of methane monooxygenase, we synthesized a Cu-doped ZIF-8 metal–organic framework with 25% Cu and 75% Zn in the nodes and activated it by heating to 200 °C and dosing in a stepwise fashion with O 2 , methane, and steam. We found that it does oxidize methane to methanol and formaldehyde. The catalysis persists through at least five cycles, and beyond the third cycle, the selectivity improves to the extent that no CO 2 can be detected. Experimental characterization and analysis were carried out by PXRD, DRUV–vis, SEM, and XAS (XANES and EXAFS). The reaction is postulated to proceed at open-coordination copper sites generated by defects, and the mechanism of methanol production was explicated by density functional calculations with the revMO6-L exchange–correlation functional. The calculations reveal a catalytic cycle of oxygen-activated Cu I involving the conversion of two molecules of CH 4 to two molecules of CH 3 OH by a sequence of hydrogen atom transfer reactions and rebound steps. For most steps in the cycle, the reaction is more favored by singlet species than by triplets.

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

Brighter-fatter Effect in Near-infrared Detectors—III. Fourier-domain Treatment of Flat Field Correlations and Application to WFIRST

Weak gravitational lensing has emerged as a leading probe of the growth of cosmic structure. However, the shear signal is very small and accurate measurement depends critically on our ability to understand how non-ideal instrumental effects affect astronomical images. The Wide-Field Infrared Survey Telescope (WFIRST) will fly a focal plane containing 18 Teledyne H4RG-10 near-infrared detector arrays, which present different instrument calibration challenges from previous weak lensing observations. Previous work [Paper I: Hirata & Choi, PASP, 132, 014501 (2020); and Paper II: Choi & Hirata, PASP, 132, 014502 (2020)] has shown that correlation functions of flat field images, including cross-correlations between different time slices that are enabled by the non-destructive read capability of the infrared detectors, are effective tools for disentangling linear and nonlinear inter-pixel capacitance (IPC) and the brighter-fatter effect (BFE). Here we present a Fourier-domain treatment of the flat field correlations, which allows us to expand the previous formalism to all orders in IPC, BFE, and classical nonlinearity. We show that biases in simulated flat field analyses in Paper I are greatly reduced through the use of this formalism. We then apply this updated formalism to flat field data from three WFIRST flight candidate detectors, and explore the robustness to variations in the analysis. We find that the BFE is present in all three detectors, and that its contribution to the flat field correlations dominates over the nonlinear IPC, in accordance with the results from Paper II on a development detector. The magnitude of the BFE is such that the effective area of a pixel is increased by (3.54 ± 0.03) × 10 -7 for every electron deposited in a neighboring pixel (sensor chip assembly [SCA] 20829, statistical error, not IPC-deconvolved). We compare IPC maps from flat field autocorrelation measurements to those obtained from the single pixel reset method and find a median difference of 0.113% for SCA 20829. After further diagnosis of this difference, we ascribe it largely to an additional source of cross-talk, the vertical trailing pixel effect, and recommend further work to develop a model for this effect. These results represent a significant step toward calibration of the non-ideal effects in WFIRST detectors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Bardeen-Cooper-Schrieffer pairing of composite fermions

Topological pairing of composite fermions has led to remarkable ideas, such as excitations obeying non-Abelian braid statistics and topological quantum computation. Here, we construct a p-wave paired Bardeen-Cooper-Schrieffer (BCS) wave function for composite fermions in the torus geometry, which is a convenient geometry for formulating momentum space pairing as well as for revealing the underlying composite-fermion Fermi sea. Following the standard BCS approach, we minimize the Coulomb interaction energy at half filling in the lowest and the second Landau levels, which correspond to filling factors ν = 1/2 and ν = 5/2 in GaAs quantum wells, by optimizing two variational parameters that are analogous to the gap and the Debye cut-off energy of the BCS theory. Our results show no evidence for pairing at ν = 1/2 but a clear evidence for pairing at ν = 5/2. To a good approximation, the highest overlap between the exact Coulomb ground state at ν = 5/2 and the BCS state is obtained for parameters that minimize the energy of the latter, thereby providing support for the physics of composite-fermion pairing as the mechanism for the 5/2 fractional quantum Hall effect. We discuss the issue of modular covariance of the composite-fermion BCS wave function, and calculate its Hall viscosity and pair correlation function. By similar methods, we look for but do not find an instability to s-wave pairing for a spin-singlet composite-fermion Fermi sea at half-filled lowest Landau level in a system where the Zeeman splitting has been set to zero.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Factorized approach to radiative corrections for inelastic lepton-hadron collisions [Slides]

We propose a new factorized approach to QED radiative corrections (RCs) in inclusive and semi-inclusive lepton-hadron deep-inelastic scattering. The method allows the systematic resummation of the logarithmically enhanced into factorized lepton distribution and fragmentation (or jet) functions that are universal for all final states. The new approach provides a uniform treatment of RCs for the extraction of parton distribution functions, transverse momentum dependent distributions, and other partonic correlation functions from lepton-hadron collision data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The 3D clustering of Lyman Alpha Emitters measured with DESI

We present a clustering analysis of Lyman-$α$ emitters (LAEs) using spectroscopic observations from the Dark Energy Spectroscopic Instrument (DESI) of candidates selected from the Blanco/DECam Intermediate-Band Imaging Survey (IBIS). We measure the two-point correlation function and the power spectrum, including cross-correlations with DESI quasars. Using both analytical and halo occupation distribution (HOD) simulation-based modeling, we find a linear bias of $b \sim 2.31$--$2.62$ for LAEs over the redshift range $2.26 < z < 3.41$. The analytical modeling also provides constraints on the strength of radiative transfer effects, while the HOD analysis characterizes the LAE-halo connection across multiple models. Finally, we quantify the magnitude of non-perturbative clustering effects such as Fingers of God in the LAE population, providing essential input for the accurate modeling of LAE-based cosmological analyses in forthcoming high-redshift surveys such as DESI-II.

Ebina, H. [UC, Berkeley; LBL, Berkeley] (ORCID:000↗
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2024

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally-characterized iron spin crossover (SCO) complexes. The PBE0r functional is a variant of PBE0 where the exchange correction is restricted to on-site terms formulated within the basis of local orbitals. We determine the free parameters of the PBE0r functional against experimental data and other hybrid functionals. With a Hartree-Fock (HF) exchange factor of 4%, the PBE0r functional accurately reproduces the electronic and free energy trends predicted in prior DFT studies for these 95 complexes using the B3LYP functional. Larger values of HF exchange stabilize high-spin states. The PBE0r-predicted bond lengths tend to exceed the experimental bond lengths, and bond lengths are less sensitive to HF exchange. The predicted SCO transition temperatures T 1/2 from PBE0r correlate moderately with the experimental transition temperatures, showing a slight improvement compared to the previous modB3LYP-predicted T 1/2 . Furthermore, this study suggests the PBE0r functional as computationally cost-effective and offers the possibility of simulating larger complexes with accuracy comparable to other global hybrid functionals, provided the HF exchange parameter is carefully optimized.

25 ENERGY STORAGE↗
DOE OSTI2023

A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles can aid ice formation at much warmer temperatures. Over the past decade, experiments have highlighted the remarkable efficiency of feldspar minerals as ice nuclei compared to other particles present in the atmosphere. However, the exact mechanism of ice formation on feldspar surfaces has yet to be fully understood. Here, we develop a first-principles machine-learning model for the potential energy surface aimed at studying ice nucleation at microcline feldspar surfaces. The model is able to reproduce with high-fidelity the energies and forces derived from density-functional theory (DFT) based on the SCAN exchange and correlation functional. Our training set includes configurations of bulk supercooled water, hexagonal and cubic ice, microcline, and fully-hydroxylated feldspar surfaces exposed to vacuum, liquid water, and ice. In this work, we apply the machine-learning force field to study different fully-hydroxylated terminations of the (100), (010), and (001) surfaces of microcline exposed to vacuum. Our calculations suggest that terminations that do not minimize the number of broken bonds are preferred in vacuum. We also study the structure of supercooled liquid water in contact with microcline surfaces, and find that water density correlations extend up to around 10 Å from the surfaces. Finally, we show that the force field maintains a high accuracy during the simulation of ice formation at microcline surfaces, even for large systems of around 30,000 atoms. Future work will be directed towards the calculation of nucleation free energy barriers and rates using the force field developed herein, and understanding the role of different microcline surfaces on ice nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlation functional itself. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11-RE reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal oxide formation energies, 0.11–0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on oxides. In addition, optRPA26 correctly captures phase stability in metal oxides and magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, metallic, and van der Waals bonding in molecules, solids, and interfaces.

Adsorption↗
DOE OSTI2021

Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction

The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo 2 C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and a D3 Van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo 2 C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. Additionally, at higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems.

36 MATERIALS SCIENCE↗