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DOE OSTI2021

Tempering stochastic density functional theory

Here, we introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density as a sum of a "warm" component complemented by "colder" correction(s). Since the warm component is larger in magnitude but faster to evaluate, we use many more stochastic orbitals for its evaluation than for the smaller-sized colder correction(s). This results in a significant reduction in the statistical fluctuations and systematic deviation compared to sDFT for the same computational effort. We demonstrate the method's performance on large hydrogen-passivated silicon nanocrystals, finding a reduction in the systematic deviation in the energy by more than an order of magnitude, while the systematic deviation in the forces is also quenched. Similarly, the statistical fluctuations are reduced by factors of ≈4-5 for the total energy and ≈1.5-2 for the forces on the atoms. Since the embedding in t-sDFT is fully stochastic, it is possible to combine t-sDFT with other variants of sDFT such as energy-window sDFT and embedded-fragmented sDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Reproducibility of calculations on Li species with correlation-consistent basis sets

Here we have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Stabilization of Low Valent Zirconium Nitrides in Titanium Nitride via Plasma-Enhanced Atomic Layer Deposition and Assessment of Electrochemical Properties

The increasing awareness of metal nitrides as feasible electrocatalysts in numerous energy-relevant transformations motivates greater synthetic control of mixed metal nitride compositions and their valence states. We report plasma-enhanced atomic layer deposition of titanium zirconium nitride, with an emphasis on the experimental parameters that influence the valence states of the two metal ions. We further examined the consequence of various ratios of Ti and Zr on the electrochemically active surface areas (ECSAs). Films with a Zr-to-Ti ratio of 1:2 or 1:1 yielded the highest ECSA; deviation from these values led to a large fraction of electrically insulating or semiconducting titanium or zirconium oxynitrides/oxides. The systematic examination establishes a fundamental structure-property relationship critical to assessing the electrochemical/electrocatalytic properties of metal nitrides.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Turbulence Structures in the Very Stable Boundary Layer Under the Influence of Wind Profile Distortion

Abstract In very stable boundary layers (VSBL), a “cocktail” of submeso motions routinely result in elevated mean wind speed maxima above the ground, acting as a new source of turbulence generation. This new source of turbulent kinetic energy enhances turbulent mixing and causes mean wind profile distortion (WPD). As a results, this transient distortion in the wind profile adjusts the classical log‐law. Addressing how WPD‐induced turbulence regulates flow structures, turbulent fluxes, and transitions in stability regimes across layers remains a challenge. Eddy covariance data measured at four levels on a 62‐m tower are employed to address these questions. It is shown that the WPD initiates large turbulent eddies that penetrate downward, leading to enhanced vertical mixing and comparable turbulent transport efficiencies across layers. As a consequence, turbulence intensity and fluxes are increased. As the WPD is intensified, turbulent fluxes and turbulent flux transport caused by large eddies are also enhanced, leading to a transition from very stable to weakly stable regimes. Due to the influence of WPD‐induced large eddies, the large‐eddy turbulent Prandtl number does not deviate appreciably from unity and the partitioning between turbulent kinetic and potential energies is linearly related to the gradient Richardson number.

Meteorology & Atmospheric Sciences↗

DOE OSTI2023

A new step forward in realistic cluster lens mass modelling: analysis of Hubble Frontier Field Cluster Abell S1063 from joint lensing, X-ray, and galaxy kinematics data

We present a new method to simultaneously and self-consistently model the mass distribution of galaxy clusters that combines constraints from strong lensing features, X-ray emission, and galaxy kinematics measurements. We are able to successfully decompose clusters into their collisionless and collisional mass components thanks to the X-ray surface brightness, as well as use the dynamics of cluster members, to obtain more accurate masses exploiting the fundamental plane of elliptical galaxies. Knowledge from all observables is included through a consistent Bayesian approach in the likelihood or in physically motivated priors. We apply this method to the galaxy cluster Abell S1063 and produce a mass model that we publicly release with this paper. The resulting mass distribution presents different ellipticities for the intra-cluster gas and the other large-scale mass components as well as deviation from elliptical symmetry in the main halo. We assess the ability of our method to recover the masses of the different elements of the cluster using a mock cluster based on a simplified version of our Abell S1063 model. Thanks to the wealth of mutliwavelength information provided by the mass model and the detected X-ray emission, we also found evidence for an ongoing merger event with gas sloshing from a smaller infalling structure into the main cluster. In agreement with previous findings, the total mass, gas profile, and gas mass fraction are all consistent with small deviations from the hydrostatic equilibrium. This new mass model for Abell S1063 is publicly available, as the lenstool extension used to construct it.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

The effect of UV variability on stratospheric thermal structure and trace constituents

The paper examines the effect of observed UV flux variability in the spectral region of 0.175-0.3 microns on: (1) atmospheric concentrations of O3, O(1 D), OH, NO2, HNO3, and N2O; (2) stratospheric temperature structure; and (3) the calculated surface temperature. It is shown that perturbations in the number densities of the above constituents may be as large as 90 percent and that temperature deviations may range from 2 to 8 K for the altitude interval 20-40 km. These results have been determined using a 1-D radiative-convective-photochemical model.

Callis, L. B.↗

NASA NTRS1992

Radar-anomalous, high-altitude features on Venus

Over nearly all of the surface of Venus the reflectivity and emissivity at centimeter wavelengths are about 0.15 and 0.85 respectively. These values are consistent with moderately dense soils and rock populations, but the mean reflectivity is about a factor of 2 greater than that for the Moon and other terrestrial planets. Pettingill and Ford, using Pioneer Venus reflectivities and emissivities, found a number of anomalous features on Venus that showed much higher reflectivities and much lower emissivities with both values approaching 0.5. These include Maxwell Montes, a number of high regions in Aphrodite Terra and Beta Regio, and several isolated mountain peaks. Most of the features are at altitudes above the mean radius by 2 to 3 km or more. However, such features have been found in the Magellan data at low altitudes and the anomalies do not exist on all high structures, Maat Mons being the most outstanding example. A number of papers have been written that attempt to explain the phenomena in terms of the geochemistry balance of weathering effects on likely surface minerals. The geochemists have shown that the fundamentally basaltic surface would be stable at the temperatures and pressures of the mean radius in the form of magnetite, but would evolve to pyrite and/or pyrrhotite in the presence of sulfur-bearing compounds such as SO2. Pyrite will be stable at altitudes above 4 or 5 km on Venus. Although the geochemical arguments are rather compelling, it is vitally important to rationally look at other explanations for radar and radio emission measurements such as that presented by Tryka and Muhleman. The radar reflectivity values are retrieved from the raw Magellan backscatter measurements by fitting the Hagfors' radar scattering model in which a surface roughness parameters and a normal incidence electrical reflectivity are estimated. The assumptions of the theory behind the model must be considered carefully before the results can be believed. These include that the surface roughness exists only at horizontal scales large compared to the wavelength, the vertical deviations are gaussianly distributed, there is no shadowing, and that the reflection occurs at the interface of two homogeneous dielectric half-spaces. Probably all these conditions are violated at the anomalous features under discussion. The most important of these is the homogeneity of the near surface of Venus, particularly in highlands. Under the assumptions of the theory, all of the radio energy is reflected by the impedance jump at the very boundary. However, in heterogeneous soil some fraction of the illuminating energy is propagated into the soil and then scattered back out by impedance discontinuities such as rock, voids, and cracks. In light soils, the latter effect can overwhelm the scattering effects of the true surface and greatly enhance the backscatter power, suggesting a much higher value of an effective dielectric constant that would be estimated from Hagfors' model.

Muhleman, Duane O.↗

NASA NTRS2001

Orientation illusions and heart-rate changes during short-radius centrifugation

Intermittent short-radius centrifugation is a promising countermeasure against the adverse effects of prolonged weightlessness. To assess the feasibility of this countermeasure, we need to understand the disturbing sensory effects that accompany some movements carried out during rotation. We tested 20 subjects who executed yaw and pitch head movements while rotating at constant angular velocity. They were supine with their main body axis perpendicular to earth gravity. The head was placed at the centrifuge's axis of rotation. Head movements produced a transient elevation of heart-rate. All observers reported head-contingent sensations of body tilt although their bodies remained supine. Mostly, the subjective sensations conform to a model based on semicircular canal responses to angular acceleration. However, some surprising deviations from the model were found. Also, large inter-individual differences in direction, magnitude, and quality of the illusory body tilt were observed. The results have implications for subject screening and prediction of subjective tolerance for centrifugation.

NASA Discipline Neuroscience↗

NASA NTRS1992

Cosmic microwave background probes models of inflation

Inflation creates both scalar (density) and tensor (gravity wave) metric perturbations. We find that the tensor-mode contribution to the cosmic microwave background anisotropy on large-angular scales can only exceed that of the scalar mode in models where the spectrum of perturbations deviates significantly from scale invariance. If the tensor mode dominates at large-angular scales, then the value of DeltaT/T predicted on 1 deg is less than if the scalar mode dominates, and, for cold-dark-matter models, bias factors greater than 1 can be made consistent with Cosmic Background Explorer (COBE) DMR results.

Davis, Richard L.↗

NASA NTRS1992

The relation of local measures of Hubble's constant to its global value

The distributions of fractional deviations of local values form global H0 that observers with perfect distance data would find if they surveyed specified volumes of the universe are examined here using new very large scale calculations of cold dark matter (CDM) and primordial isocurvature baryonic (PIB) scenarios for the origin of structure. It is found that the expected deviations due to large-scale motions are larger than quoted observational errors unless very large volumes are surveyed. Even perfect sampling and distances of all galaxies within a sphere extending out to the distances of the Virgo and Coma clusters would leave 45 percent and 3 percent rms uncertainties, respectively, in the global value of H0 in the CDM model. It is shown that the local versus global error in an H0 determination can be roughly estimated by the angular variance seen over the sky in the expansion rate, and that a very rough correction from the local to the global H0 value can be derived.

Turner, Edwin L.↗

NASA NTRS1997

Antarctic Surface Temperatures Using Satellite Infrared Data from 1979 Through 1995

The large scale spatial and temporal variations of surface ice temperature over the Antarctic region are studied using infrared data derived from the Nimbus-7 Temperature Humidity Infrared Radiometer (THIR) from 1979 through 1985 and from the NOAA Advanced Very High Resolution Radiometer (AVHRR) from 1984 through 1995. Enhanced techniques suitable for the polar regions for cloud masking and atmospheric correction were used before converting radiances to surface temperatures. The observed spatial distribution of surface temperature is highly correlated with surface ice sheet topography and agrees well with ice station temperatures with 2K to 4K standard deviations. The average surface ice temperature over the entire continent fluctuates by about 30K from summer to winter while that over the Antarctic Plateau varies by about 45K. Interannual fluctuations of the coldest interannual variations in surface temperature are highest at the Antarctic Plateau and the ice shelves (e.g., Ross and Ronne) with a periodic cycle of about 5 years and standard deviations of about 11K and 9K, respectively. Despite large temporal variability, however, especially in some regions, a regression analysis that includes removal of the seasonal cycle shows no apparent trend in temperature during the period 1979 through 1995.

Comiso, Josefino C.↗

DOE OSTI2023

Search for direct production of electroweakinos in final states with one lepton, jets and missing transverse momentum in pp collisions at $\sqrt{s} $ = 13 TeV with the ATLAS detector

Searches for electroweak production of wino-like chargino pairs, ${\overset{\sim }{\chi}}_1^{+}{\overset{\sim }{\chi}}_1^{-}$, and of wino-like chargino and next-to-lightest neutralino, ${\overset{\sim }{\chi}}_1^{\pm }{\overset{\sim }{\chi}}_2^0$, are presented. The models explored assume that the charginos decay into a W boson and the lightest neutralino, ${\overset{\sim }{\chi}}_1^{\pm}\to {W}^{\pm }{\overset{\sim }{\chi}}_1^0$. The next-to-lightest neutralinos are degenerate in mass with the chargino and decay to ${\overset{\sim }{\chi}}_1^0$ and either a Z or a Higgs boson, ${\overset{\sim }{\chi}}_2^0\to Z{\overset{\sim }{\chi}}_1^0$ or $h{\overset{\sim }{\chi}}_1^0$. The searches exploit the presence of a single isolated lepton and missing transverse momentum from the W boson decay products and the lightest neutralinos, and the presence of jets from hadronically decaying Z or W bosons or from the Higgs boson decaying into a pair of b-quarks. The searches use 139 fb –1 of $\sqrt{s}$ = 13 TeV proton-proton collisions data collected by the ATLAS detector at the Large Hadron Collider between 2015 and 2018. No deviations from the Standard Model expectations are found, and 95% confidence level exclusion limits are set. Chargino masses ranging from 260 to 520 GeV are excluded for a massless ${\overset{\sim }{\chi}}_1^0$ in chargino pair production models. Degenerate chargino and next-to-lightest neutralino masses ranging from 260 to 420 GeV are excluded for a massless ${\overset{\sim }{\chi}}_1^0$ for ${\overset{\sim }{\chi}}_2^0\to Z{\overset{\sim }{\chi}}_1^0$. For decays through an on-shell Higgs boson and for mass-splitting between ${\overset{\sim }{\chi}}_1^{\pm }/{\overset{\sim }{\chi}}_2^0$ and ${\overset{\sim }{\chi}}_1^0$ as small as the Higgs boson mass, mass limits are improved by up to 40 GeV in the range of 200–260 GeV and 280–470 GeV compared to previous ATLAS constraints.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Quantifying heavy quark transport coefficients with an improved transport model

We report that the heavy-flavor transport coefficients contain important information on the strong interaction at finite temperatures. The extraction of these numbers from experimental data requires dynamical modeling of heavy-flavor transport that is coupled to realistic medium evolution. Furthermore, meaningful extractions necessitate both a faithful implementation of the physical inputs to be tested and the quantification of model uncertainty. For these purposes, we have developed a partonic transport model LIDO. It has an improved treatment of in-medium parton bremsstrahlung, which has been calibrated to theoretical calculations in a simple medium to reduce modeling uncertainty. Regarding the interaction between heavy quark and the medium, few-body perturbative scatterings are applied to large-momentum transfer (q) processes, while a diffusion equation models the dynamics of small-q processes. Such a separation restricts the explicit use of medium quasi-particles to large-q processes only. Another advantage is that deviations from the leading-order probe-medium coupling can be parametrized as an additional contribution to the diffusion constant. The heavy quark transport coefficients are then extracted with uncertainty estimation from a Bayesian analysis including both the RHIC and the LHC data. The results are found to be consistent with earlier extraction of the light-quark transport coefficients at high momentum and be comparable with lattice calculations of the heavy-flavor diffusion constant in the static limit at low momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Wide-angle effects for peculiar velocities

ABSTRACT The line-of-sight peculiar velocities of galaxies contribute to their observed redshifts, breaking the translational invariance of galaxy clustering down to a rotational invariance around the observer. This becomes important when the line-of-sight direction varies significantly across a survey, leading to what are known as ‘wide-angle’ effects in redshift-space distortions. Wide-angle effects will also be present in measurements of the momentum field, i.e. the galaxy density-weighted velocity field, in upcoming peculiar velocity surveys. In this work, we study how wide-angle effects modify the predicted correlation function and power spectrum for momentum statistics, both in autocorrelation and in cross-correlation with the density field. Using both linear theory and the Zel'dovich approximation, we find that deviations from the plane-parallel limit are large and could become important in data analysis for low-redshift surveys. We point out that even multipoles in the cross-correlation between density and momentum are non-zero regardless of the choice of line of sight, and therefore contain new cosmological information that could be exploited. We discuss configuration space, Fourier space, and spherical analyses; providing exact expressions in each case rather than relying on an expansion in small angles. We hope these expressions will be of use in the analysis of upcoming surveys for redshift-space distortions and peculiar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Synthesis of ARM User Facility Surface Rainfall Datasets to Construct a Best Estimate Value Added Product (PrecipBE)

Surface precipitation measurements are essential for Earth system model (ESM) evaluation and understanding cloud processes. An ever-growing need for robust, temporally evolving, and easy-to-use statistical datasets provides motivation for a baseline ground-based precipitation properties data product. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility operates an extensive suite of precipitation instruments with various sensitivities and operating mechanisms, which render the decision of which instrument to use based on one or more fixed thresholds challenging and prone to errors and bias. Using a long-term instrument inter-comparison from a unique per-precipitation event perspective, rather than instantaneous sample comparison, we demonstrate that ARM rainfall-measuring instruments are generally consistent with each other at the statistical level. Inter-instrument deviations at the single event level can be large, especially for specific rainfall event properties such as maximum precipitation rates. A machine-learning (ML) analysis using a random forest regressor indicates that in some cases, depending on instrument, local site climatology, and/or specific deployment configuration, certain atmospheric state variables influence the measured quantities in an unpredictable manner. Thus, a-priori weighting of different instruments does not necessarily lead to more accurate and less biased synthesis of instrument data. These results motivate the design of the ARM precipitation best-estimate (PrecipBE) value-added product, which incorporates all valid precipitation data while considering data quality and other instrument limitations. PrecipBE consists of time series and tabular statistics datasets in an easy-to-use and insightful per-precipitation event format. It provides a large set of precipitation event properties supplemented with ancillary data from ARM datasets that correspond to the detected precipitation events. We describe the PrecipBE algorithm and demonstrate its use via the examination of a single-day output as well as a long-term trend analysis of precipitation events at the ARM Southern Great Plains (SGP) site, covering more than 30 years of data. The trend analysis tentatively suggests a long-term temporal tendency for mainly shorter and less intense precipitation events at the SGP site, but a long-term increase in annual rainfall by more than 36 mm (5 %) per decade. This rainfall trend is catalyzed primarily by more extreme event properties of relatively rare, intense precipitation events, with event total and 1 min maximum precipitation rate at a 1 year timeframe increasing up to 5 mm and 9 mm h −1 (several percent) per decade, respectively. While the currently available PrecipBE datasets (at https://adc.arm.gov/discovery/, last access: 8 December 2025) cover rainfall from multiple ARM deployments up to March 2025, PrecipBE is planned to be expanded to include solid-phase precipitation and will soon become an operational product with a several-day lag from real-time. We invite the ARM user community to leverage this new product and welcome user feedback to further enhance the dataset.

Silber, Israel [Pacific Northwest National Laborat↗

DOE OSTI2022

$J/\psi $ and $\psi (2S)$ Production in Small Systems with PHENIX

The suppression of the ψ(2S) nuclear modification factor has been seen as a trademark signature of final-state effects in large collision systems for decades. In small systems, deviations of the nuclear modification from unity had been attributed to cold nuclear matter effects until the observation of strong differential suppression of the ψ(2S) state in p/d+A collisions, which suggests the presence of final-state effects. Here in this paper, we present results of J/ψ and ψ(2S) measurements in the dimuon decay channel for p + p, p+Al, and p+Au collision systems at $\sqrt{s_{NN}}$ = 200 GeV. Key results include the nuclear modification factors R pA as a function of centrality and rapidity. The measurements are compared with shadowing and transport model predictions, as well as complementary measurements at LHC energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1974

Vibrationally excited nitrogen in stable auroral red arcs and its effect on ionospheric recombination

The time-dependent continuity equations, including diffusion, were solved for the first six energy levels of molecular nitrogen for conditions in the thermosphere corresponding to stable auroral red (SAR) arcs. The results show that molecular nitrogen is excited vibrationally to the degree that the rate constant for the ionospheric loss process, O(+) + N2 yields NO(+) + N, is increased by as much as a factor of 7.6 at F2 region altitudes. It was found that deviations from the energetically equivalent Boltzmann distribution were large, causing the rate constant to be as much as 1.6 times the rate constant calculated for the Boltzmann distribution. These results indicate that SAR arc intensities as small as 58 R can produce noticeable increases in the ionosphere ion-atom interchange reaction rate and hence in the rate of loss of ionospheric electrons. It is suggested that the observed decrease of electron density in the F2 region in SAR arcs can probably be explained by enhanced reaction rates for ion-atom interchange between O(+) and N2 caused by vibrational excitation of molecular nitrogen by electron impact.

Newton, G. P.↗

NASA NTRS1979

A Comparison of the Aerodynamic Characteristics of Eight Sailwing Airfoil Sections

The operational characteristics of sailwings are discussed with emphasis placed on the importance of the trailing edge cable tension. The three dimensional aerodynamic characteristics were obtained from wind tunnel tests, and the results compared to determine the magnitude of the aerodynamic penalties paid for various structural simplifications. For the sectional thickness ratios, it is concluded that, while the basic double-membraned sailwing has exceptional aerodynamic performance, even superior for some applications to the conventional hardwing, any notable deviation from this configuration results in an unacceptably large performance penalty.

Maughmer, M. D.↗