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At least 343 records · Page 19

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DOE OSTI2022

Reversal of Anomalous Hall Effect and Octahedral Tilting in SrRuO 3 Thin Films via Hydrogen Spillover

Abstract The perovskite SrRuO 3 (SRO) is a strongly correlated oxide whose physical and structural properties are strongly intertwined. Notably, SRO is an itinerant ferromagnet that exhibits a large anomalous Hall effect (AHE) whose sign can be readily modified. Here, a hydrogen spillover method is used to tailor the properties of SRO thin films via hydrogen incorporation. It is found that the magnetization and Curie temperature of the films are strongly reduced and, at the same time, the structure evolves from an orthorhombic to a tetragonal phase as the hydrogen content is increased up to ≈0.9 H per SRO formula unit. The structural phase transition is shown, via in situ crystal truncation rod measurements, to be related to tilting of the RuO 6 octahedral units. The significant changes observed in magnetization are shown, via density functional theory (DFT), to be a consequence of shifts in the Fermi level. The reported findings provide new insights into the physical properties of SRO via tailoring its lattice symmetry and emergent physical phenomena via the hydrogen spillover technique.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Use of high throughput screening methods to study dual-functional crosslinkable latexes

Herein, structure-formulation-property relationships for crosslinkable core-shell latexes were studied initially using high throughput screening methods and then using conventional experimental methods to determine optimum coating formulations. Two approaches that are used within coatings technology to improve sustainability are reduction in volatile organic compounds (VOC) and reduction in energy needed to cure coatings. Hybrid crosslinkable core-shell latexes have shown potential in meeting these challenges where film properties provided by particle coalescence are not sufficient and chemical crosslinking is needed. However, with numerous parameters involved such as latex particle architecture, nature and amount of crosslinker, and curing conditions, the screening of formulations via conventional coating testing methods becomes laborious and time-consuming. The results from high-throughput dye extraction and puncture testing were compared to data from conventional testing methods such as chemical resistance (MEK double rubs), pendulum hardness, and tensile testing to identify correlations. The dye extraction results have shown a strong correlation to solvent resistance and pendulum hardness data whereas toughness from puncture testing data correlated to tensile testing. Both high throughput dye extraction and puncture testing methods can be used for the accelerated screening of crosslinkable coating formulations to optimize curing parameters to achieve the best coating performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗

DOE OSTI2025

Interplay of Topography, Fire History, and Climate on Interior Alaska Boreal Forest Vegetation Dynamics in the 21st Century: A Landsat Time-Series Analysis

This study investigates vegetation dynamics in boreal forests of Interior Alaska, focusing on topography, fire history, and climate influences. The study area includes Bonanza Creek Experimental Forest (BCEF) and surrounding region, categorized by topography (upland, floodplain, lowland) and fire history. Using Mann–Kendall trend and Theil–Sen slope analyses on Landsat-derived spectral metrics: Normalized Difference Vegetation Index (NDVI) and Normalized Burn Ratio (NBR), we observed a shift from browning to greening trends, particularly in historically burned areas. The photosynthetic activity in burned upland converged with unburned areas ~30 years post-fire, coincident with a shift towards deciduous dominance during post-fire succession. Normalized Difference Moisture Index (NDMI) trends revealed a significant increase in vegetation moisture content across all topographies. We introduce Effective Seasonal Precipitation Index (ESPI), which combines prior-year annual precipitation with current-year spring snow depth. Its positive correlation with NDMI highlights its potential for monitoring vegetation moisture dynamics at the landscape scale. Furthermore, by correlating dendrochronology-based climate indices, we found strong correlation between NDMI and normalized Supplemental Precipitation Index (nSPI), across topographies. Overall, this research provides critical insights into how climate and fire influence interior boreal vegetation, highlighting the effects of increased precipitation, and topography on shaping differential vegetation responses across the landscape.

Google Earth Engine↗

NASA NTRS1982

Jovian winds from Voyager 2. Part II - Analysis of eddy transports

Previous Voyager 1 and 2 Jovian circulation measurements exhibit a large positive correlation between eddy momentum transports and the meridional shear of the zonal wind component, implying a very large rate of conversion of eddy kinetic energy of the zonal jets. Examination of the vectors mainly responsible for the correlation in our recent Voyager 2 global measurements indicates that it is probably caused by a biased sampling of prominent cloud features associated with circulating eddies. Intensive diagnostic measurements with more nearly uniform spatial sampling show no significant correlation in regions where our original measurements showed strong correlations. If the sampling bias mechanism is fully accounted for in all Jovian circulation measurements, the estimated eddy-to-mean-flow kinetic energy conversion rate may be reduced significantly.

Sromovsky, L. A.↗

NASA NTRS1986

Is OH abundance enhanced in tidally distorted galaxies?

An extensive survey of 240 galaxies for hydroxyl absorption has been completed using the Arecibo Observatory. These galaxies were used to compile a sample to test for statistical correlations between the optical depth of the 1667 MHz hydroxyl line and various parameters of the parent galaxy. To be included in the sample, the radio flux density of the galaxy at 1667 MHz had to be between 20 mjy and 1000 mjy and the galactic declination between 0 and 38 deg. Since this sample contains mainly non-detections, statistical methods for astronomical data with upper limits as previously described were used to obtain correlation and regression information. Preliminary studies indicate a strong correlation between OH optical depth and infrared to blue luminosity ratio (L sub IR/L sub B), where the infrared data were obtained from the Cataloged Galaxies and Quasars Observed in the IRAS Survey. A second correlation is seen between the optical depth of the 1667 MHz line and galactic type, where a number from 1 to 15 (Elliptical to peculiar, distorted, or interacting) has been assigned to each galaxy. So, stable, isolated galaxies tend not to have detectable hydroxyl. On the other hand, galaxies with more gas and dust, galaxies with a more peculiar or distorted appearance, and galaxies which are more tidally interacting tend to have much more detectable OH. These findings could indicate that these dusty, peculiar, distorted, and interacting galaxies could be the site of large amounts of shocked material where OH is likely to form. Hence, the hydroxyl abundance could be enhanced in these regions of shocked material making the detection of OH in these tidally distorted galaxies much more likely.

Schmelz, J. T.↗

NASA NTRS2002

A New Component of Solar Dynamics: North-South Diverging Flows Migrating toward the Equator with an 11 Year Period

Time-distance helioseismology analysis of dopplergrams provides maps of torsional oscillations and meridional flows. Meridional flow maps show a time-varying component that has a banded structure which matches the torsional oscillations with an equatorward migration over the solar cycle. The time-varying component of meridional flow consists of a flow diverging from the dominant latitude of magnetic activity. These maps are compared with other torsional oscillation maps and with magnetic flux maps, showing a strong correlation with active latitudes. These results demonstrate a strong link between the time-varying component of the meridional flow and the torsional oscillations.

Beck, J. G.↗

DOE OSTI2020

Effects of stereoisomeric structure and bond location on the ignition and reaction pathways of hexenes

The current work presents new experimental autoignition and speciation data on the two cis-hexene isomers: cis-2-hexene and cis-3-hexene. The new data provide insights on the effects of carbon-carbon double bond location and stereoisomeric structures on ignition delay times and reaction pathways for linear hexene isomers. Experiments were performed using the University of Michigan rapid compression facility to determine ignition delay times from pressure-time histories. Stoichiometric (Φ = 1.0) mixtures at dilution levels of inert gas to O 2 = 7.5:1 (mole basis) were investigated at an average pressure of 11 atm and temperatures from 809 to 1052 K. Speciation experiments were conducted at T = 900 K for the two cis-hexene isomers, where fast-gas sampling and gas chromatography were used to identify and quantify the two cis-hexene isomers and stable intermediate species. The ignition delay time data showed negligible sensitivity to the location of the carbon-carbon double bond and the stereoisomeric structure (cis-trans), and the species data showed no correlation with the stereoisomeric structure, but there was a strong correlation of some of the measured species with the location of the double bond in the hexene isomer. In particular, 2-hexene showed strong selectivity to propene, acetaldehyde, and 1,3-butadiene, and 3-hexene showed selectivity to propanal. Model predictions of ignition delay times were in excellent agreement with the experimental data. Furthermore, there was generally good agreement for the model predictions of the species data for 2-hexene; however, the mechanism overpredicted some of the small aldehyde (C 2 -C 4 ) species for 3-hexene. Reaction pathway analysis indicates the hexenes are almost exclusively consumed by H-atom abstraction reactions at the conditions studied (P = 11 atm, T > 900 K), and not by C 3 -C 4 scission as observed in high-temperature (>1300 K) hexene ignition studies. Improved estimates for 3-hexene + OH reactions may improve model predictions for the species measured in this work.

42 ENGINEERING↗

DOE OSTI2022

Accurate predictions from small boxes: variance suppression via the Zel'dovich approximation

Simulations have become an indispensable tool for accurate modelling of observables measured in galaxy surveys, but can be expensive if very large dynamic range in scale is required. We describe how to combine Lagrangian perturbation theory models with N-body simulations to reduce the effects of finite computational volume in the prediction of ensemble average properties in the simulations within the context of control variates. In particular we use the fact that Zel'dovich displacements, computed during initial condition generation for any simulation, correlate strongly with the final density field. Since all the correlators of biased tracers can be computed with arbitrary precision for these displacements, pairing the Zel'dovich `simulation' with the N-body realization allows hundredfold reductions in sample variance for power spectrum or correlation function estimation. Additionally, Zel'dovich control variates can accurately extend matter or tracer field emulators to larger scales than previously possible, as well as improving measurements of statistics in simulations which are inherently limited to small volumes, such as hydrodynamical simulations of galaxy formation and reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

COOL-LAMPS. VII. Quantifying Strong-lens Scaling Relations with 177 Cluster-scale Strong Gravitational Lenses in DECaLS

Abstract We estimate the Einstein-radius-enclosed total mass for 177 cluster-scale strong gravitational lenses identified by the ChicagO Optically selected Lenses Located At the Margins of Public Surveys (COOL-LAMPS) collaboration with lens redshifts ranging from 0.2 ⪅ z ⪅ 1.0 using the brightest-cluster-galaxy (BCG) redshift and an observable proxy for the Einstein radius. We constrain the Einstein-radius-enclosed luminosity and stellar mass by fitting parametric spectral energy distributions to aperture photometry from the Dark Energy Camera Legacy Survey (DECaLS) in the g -, r -, and z -band Dark Energy Camera filters. We find that the BCG redshift, enclosed total mass, and enclosed luminosity are strongly correlated and well described by a planar relationship in 3D space. We find that the enclosed total mass and stellar mass are correlated with a logarithmic slope of 0.50 0 − 0.031 + 0.029 , and the enclosed total mass and stellar-to-total mass fraction are correlated with a logarithmic slope of − 0.49 5 − 0.033 + 0.032 . In tandem with the small radii within which these slopes are constrained, this may suggest invariance in baryon conversion efficiency and feedback strength as a function of cluster-centric radii in galaxy clusters. Additionally, the correlations described here should have utility in ranking strong-lensing candidates in upcoming imaging surveys—such as Rubin/Legacy Survey of Space and Time—in which an algorithmic treatment of strong lenses will be needed due to the sheer volume of data these surveys will produce.

Mork, Simon D. (ORCID:0000000255739131)↗

NASA NTRS1985

A statistical analysis of the Einstein normal galaxy sample. I - Spiral and irregular galaxies

The results of a statistical analysis of 48 spiral and irregular galaxies observed with the Einstein Observatory are reported. It is found that the X-ray luminosity is not directly correlated with the mass of the galaxies, but is strongly correlated with the blue luminosity. This suggests that most X-ray sources, including low-mass binaries, are binary systems belonging to both old disk and young arm Population I components. A real bulge population of X-ray sources exists that can contribute significantly to the X-ray luminosity of early-type spirals. The X-ray emission from a sample of 29 relatively isolated, normal elliptical and S0 galaxies is also studied, and the results are compared to those for the above sample to investigate the origin of the X-ray emission in early-type galaxies and the possible emission mechanisms. The influence of a powerful radio source and the onset of nuclear activity are also examined.

Fabbiano, G.↗

NASA NTRS1988

Observations of the 30-60 day oscillation in zonal mean atmospheric angular momentum and high cloud cover

Zonally averaged momentum and high-cloud data were analyzed for the periods of April-October 1979 and November 1982-October 1983 periods. The analysis yielded belt correlation fields implying a symmetry and propagation of momentum out of the tropics in the momentum data and an asymmetrical oscillation across the equatorial zone in the high-cloud data. The 30-60 day oscillation was found to be the dominant periodicity in tropical and subtropical belts in both the momentum and cloud fields, with variation of time spectra evident between 1979 and 1983. The lag correlations between high cloud belts and momentum belts showed strong correlations with the 30-60 day oscillation present. Anomalously high/low zonal mean high cloudiness in the tropics was accompanied by anomalously high/low zonal mean momentum in the tropics, with the latter anomalies subsequently propagating into midlatitudes.

Risbey, James S.↗

NASA NTRS1992

Theoretical study of metal ions bound to He, Ne, and Ar

Accurate ab initio calculations for all of the first-row transition-metal ions with He, Ne, and Ar were performed at the modified coupled-pair functional level of electron correlation treatment. It is concluded that there is a strong correlation between the binding energy and bond length, since the bonding is predominantly electrostatic. The calculated binding energies are found to be about 20 pct less than the experimental values due to the theoretical limitations.

Partridge, Harry↗

NASA NTRS2006

Correlated Flare and CME Energies for the October/November 2003 Events

We find a strong correlation between the kinetic energies (KEs) of the coronal mass ejections (CMEs) and the radiated energies of the associated solar flares for the events that occurred during the period of intense solar activity between 18 October and 08 November 2003. CME start times, speeds, mass, and KEs were taken from Gopalswamy et al. (2005), who used SOHO/LASCO observations. The GOES observations of the associated flares were analyzed to find the peak SXR flux, the radiated energy in SXRs (L(sub sxr)), and the radiated energy from the SXR emitting plasma across all wavelengths (L(sub hot)). RHESSI observations were also used to find the energy in non-thermal electrons, ions, and the plasma thermal energy for some events. For two events, SORCE/TIM observations of the total solar irradiance during a flare were also available to give the total radiated flare energy (L(sub total)). We find that the total flare energies of the larger events are of the same order of magnitude as the CME KE with a stronger correlation than has been found in the past for other time intervals. The following rule-of-thumb (good to an order of magnitude for the larger events} can be used to relate flare and CME energies: CME KE ~ l(sub total) ~ 10 L(sub hot) ~ 100 L(sub SXR).

Dennis, Brian R.↗

NASA NTRS1986

An analysis on the shapes of ultraviolet extinction curves. I - The 2175 A bump

IUE data are used to investigate the properties of the 2175 A interstellar extinction bump toward 45 reddened Milky Way stars. Using analytic fitting functions, parameters are derived which describe the central position, FWHM, and strength of the bump. The bump position is very stable, with an extreme deviation which is still significantly larger than the measurement uncertainty, indicating true variability. The bump FWHM has a large range of intrinsic values, 0.77/micron to 1.25/micron. The normalized bump strength varies by more than a factor of three. There are no convincing correlations among the three bump parameters, but the width of the bump is strongly correlated with the dust grain environments. Dense quiescent regions yield broad bumps, while diffuse interstellar medium and regions of recent star formation yield narrower bumps. The absence of any correlation between bump width and central position argues strongly against graphite grains in the size range prescribed by the Mathis, Rumpl, and Nordsieck (1977) model as carriers of the bump.

Fitzpatrick, E. L.↗

DOE OSTI2022

Thermodynamics of correlated electrons in a magnetic field

The Hofstadter–Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moiré materials. Few large-scale, numerically exact simulations exists for this model. In this work, we simulate the Hubbard–Hofstadter model using the determinant quantum Monte Carlo (DQMC) algorithm. We report the field and Hubbard interaction strength dependence of charge compressibility, fermion sign, local moment, magnetic structure factor, and specific heat. The gross structure of magnetic Bloch bands and band gaps determined by the non-interacting Hofstadter spectrum is preserved in the presence of U. Incompressible regions of the phase diagram have improved fermion sign. At half filling and intermediate and larger couplings, a strong orbital magnetic field delocalizes electrons and reduces the effect of Hubbard U on thermodynamic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRSDate not supplied

What is the Role of Usability and Trust in Autonomy?

Usability encompasses learnability, efficiency, memorability, effectiveness, and satisfaction. NASA’s standards for usability acceptance criteria focus on interfaces that help operators achieve their tasks efficiently, effectively, and with satisfaction. However, discussions on usability, especially regarding future highly automated and autonomous systems, rarely include trust. As NASA plans for long-duration exploration missions, it envisions astronauts operating more independently from Mission Control on Earth. This independence will drive the development of these highly automated and autonomous systems that astronauts will use daily. To prepare for this future, our team has developed a scheduling and execution software tool that facilitates self-scheduling, allowing astronauts to independently manage their own schedule without Mission Control’s involvement. Over many years, we have developed, matured, and evaluated our software tool in extreme environments, prioritizing user-centered design and high usability. These evaluations have included multiple campaigns in NASA analogs, including NEEMO, BASALT, and HERA, as well as technology demonstrations onboard the International Space Station. Our recent research on software interfaces for future astronaut autonomy revealed a strong correlation between usability and trust measures. In a controlled lab experiment, we asked novice users to perform a complex scheduling task, during which the software immediately validated the schedule’s constraints and checked for violations. We collected usability (User Experience Questionnaire, UEQ) and trust (Trust in Automated Systems scale, TAS) measures; significant, strong, and moderate correlations emerged between several of the UEQ metrics and TAS. These results support the argument for investing in usability early to enable and sustain trust in highly automated and autonomous systems.

usability↗

DOE OSTI2021

Dynamic electron correlations with charge order wavelength along all directions in the copper oxide plane

In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on Bi 2 Sr 2 CaCu 2 O 8+δ , a prototypical cuprate superconductor, to probe electronic correlations within the CuO 2 plane. We discover a dynamic quasi-circular pattern in the x-y scattering plane with a radius that matches the wave vector magnitude of the well-known static charge order. Along with doping- and temperature-dependent measurements, our experiments reveal a picture of charge order competing with superconductivity where short-range domains along x and y can dynamically rotate into any other in-plane direction. This quasi-circular spectrum, a hallmark of Brazovskii-type fluctuations, has immediate consequences to our understanding of rotational and translational symmetry breaking in the cuprates. We discuss how the combination of short- and long-range Coulomb interactions results in an effective non-monotonic potential that may determine the quasi-circular pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗