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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electronically-coupled redox centers in trimetallic cobalt complexes

Synthesis and isolation of molecular building blocks of metal–organic frameworks (MOFs) can provide unique opportunities for characterization that would otherwise be inaccessible due to the heterogeneous nature of MOFs. Herein, we report a series of trinuclear cobalt complexes incorporating dithiolene ligands, triphenylene-2,3,6,7,10,11-hexathiolate (THT) (1 3+ ), and benzene hexathiolate (BHT) (2 3+ ), with 1,1,1,-tris(diphenylphosphinomethyl)ethane (triphos) employed as the capping ligand. Single crystal X-ray analyses of 1 3+ and 2 3+ display three five-coordinate cobalt centers bound to the triphos and dithiolene ligands in a distorted square pyramidal geometry. Cyclic voltammetry studies of 1 3+ and 2 3+ reveal three redox features associated with the formation of mixed valence states due to the sequential reduction of the redox-active metal centers (Co III/II ). Using this electrochemical data, the comproportionality values were determined for 1 and 2 (log K c = 1.4 and 1.5 for 1, and 4.7 and 5.8 for 2), suggesting strong resonance-stabilized coupling of the metal centers, with stronger electronic coupling observed for complex 2 compared to that for complex 1. Cyclic voltammetry studies were also performed in solvents of varying polarity, whereupon the difference in the standard potentials (ΔE 1/2 ) for 1 and 2 was found to shift as a function of the polarity of the solvent, indicating a negative correlation between the dielectric constant of the electrochemical medium and the stability of the mixed valence species. Spectroelectrochemical studies of in situ generated multi-valent (MV) states of complexes 1 and 2 display characteristic NIR intervalence charge transfer (IVCT) bands, and analysis of the IVCT transitions for complex 2 suggests a weakly coupled class II multi-valent species and relatively large electronic coupling factors (1700 cm –1 for the first multi-valent state of 2 2+ , and 1400 and 4000 cm –1 for the second multi-valent state of 2 + ). Here, density functional theory (DFT) calculations indicate a significant deviation in relative energies of the frontier orbitals of complexes 1 3+ , 2 3+ , and 3 + that contrasts those calculated for the analogous trinuclear cobalt dithiolene complexes employing pentamethylcyclopentadienyl (Cp*) as the capping ligand (Co 3 Cp* 3 THT and Co 3 Cp* 3 BHT, respectively), and may be a result of the cationic nature of complexes 1 3+ , 2 3+ , and 3 + .

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

Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe

Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under T d symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under T d symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.

14 SOLAR ENERGY↗
DOE OSTI2015

Search for invisible particles produced in association with single-top-quarks in proton–proton collisions at √s = 8 TeV with the ATLAS detector

A search for the production of single-top-quarks in association with missing energy is performed in proton–proton collisions at a centre-of-mass energy of √s=8 TeV with the ATLAS experiment at the large hadron collider using data collected in 2012, corresponding to an integrated luminosity of 20.3 fb -1 . In this study, the W boson from the top quark is required to decay into an electron or a muon and a neutrino. No deviation from the standard model prediction is observed, and upper limits are set on the production cross-section for resonant and non-resonant production of an invisible exotic state in association with a right-handed top quark. In the case of resonant production, for a spin-0 resonance with a mass of 500 GeV, an effective coupling strength above 0.15 is excluded at 95% confidence level for the top quark and an invisible spin-1/2 state with mass between 0 and 100 GeV. In the case of non-resonant production, an effective coupling strength above 0.2 is excluded at 95% confidence level for the top quark and an invisible spin-1 state with mass between 0 and 657 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Search for gluinos in events with an isolated lepton, jets and missing transverse momentum at $\sqrt{s}$ = 13 Te V with the ATLAS detector

The results of a search for gluinos in final states with an isolated electron or muon, multiple jets and large missing transverse momentum using proton–proton collision data at a centre-of-mass energy of $\sqrt{s}$ = 13 Te V are presented. The dataset used was recorded in 2015 by the ATLAS experiment at the Large Hadron Collider and corresponds to an integrated luminosity of 3.2 fb -1 . Six signal selections are defined that best exploit the signal characteristics. The data agree with the Standard Model background expectation in all six signal selections, and the largest deviation is a 2.1 standard deviation excess. The results are interpreted in a simplified model where pair-produced gluinos decay via the lightest chargino to the lightest neutralino. In this model, gluinos are excluded up to masses of approximately 1.6 Te V depending on the mass spectrum of the simplified model, thus surpassing the limits of previous searches.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Predicting carbon dioxide and energy fluxes across global FLUXNET sites with regression algorithms

Spatio-temporal fields of land–atmosphere fluxes derived from data-driven models can complement simulations by process-based land surface models. While a number of strategies for empirical models with eddy-covariance flux data have been applied, a systematic intercomparison of these methods has been missing so far. In this study, we performed a cross-validation experiment for predicting carbon dioxide, latent heat, sensible heat and net radiation fluxes across different ecosystem types with 11 machine learning (ML) methods from four different classes (kernel methods, neural networks, tree methods, and regression splines). We applied two complementary setups: (1) 8-day average fluxes based on remotely sensed data and (2) daily mean fluxes based on meteorological data and a mean seasonal cycle of remotely sensed variables. The patterns of predictions from different ML and experimental setups were highly consistent. There were systematic differences in performance among the fluxes, with the following ascending order: net ecosystem exchange ( R 2 < 0.5), ecosystem respiration ( R 2 > 0.6), gross primary production ( R 2 > 0.7), latent heat ( R 2 > 0.7), sensible heat ( R 2 > 0.7), and net radiation ( R 2 > 0.8). The ML methods predicted the across-site variability and the mean seasonal cycle of the observed fluxes very well ( R 2 > 0.7), while the 8-day deviations from the mean seasonal cycle were not well predicted ( R 2 < 0.5). Fluxes were better predicted at forested and temperate climate sites than at sites in extreme climates or less represented by training data (e.g., the tropics). Finally, the evaluated large ensemble of ML-based models will be the basis of new global flux products.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

Elemental composition of solar energetic particles

The Low Energy Telescopes on the Voyager spacecraft have been used to measure the elemental composition (Z = 2-28) and energy spectra (5-15 MeV per nucleon) of solar energetic particles (SEPs) in seven large flare events. Four flare events were selected which have SEP abundance ratios approximately independent of energy per nucleon. For these selected flare events, SEP composition results may be described by an average composition plus a systematic flare-to-flare deviation about the average. The four-flare average SEP composition is systematically different from the solar composition determined by photospheric spectroscopy. These systematic composition differences are apparently not due to SEP propagation or acceleration effects. In contrast, the four-flare average SEP composition is in agreement with measured solar wind abundances and with a number of recent spectroscopic coronal abundance measurements. These findings suggest that SEPs originate in the corona, and that both SEPs and the solar wind sample a coronal composition which is significantly and persistently different from that measured for the photosphere.

Cook, W. R.↗
NASA NTRS1987

Power supply conditioning circuit

A power supply conditioning circuit that can reduce Periodic and Random Deviations (PARD) on the output voltages of dc power supplies to -150 dBV from dc to several KHz with no measurable periodic deviations is described. The PARD for a typical commercial low noise power supply is -74 dBV for frequencies above 20 Hz and is often much worse at frequencies below 20 Hz. The power supply conditioning circuit described here relies on the large differences in the dynamic impedances of a constant current diode and a zener diode to establish a dc voltage with low PARD. Power supplies with low PARD are especially important in circuitry involving ultrastable frequencies for the Deep Space Network.

Primas, L. E.↗
NASA NTRS1988

Analysis of pre-flight modulator voltage calibration data for the Voyager plasma science experiment

The Voyager Plasma Science (PLS) modulator calibration (MVM) data analysis was undertaken in order to check the correctness of the fast A/D converter formulas that connect low voltage monitor signals (MV) with digital outputs (DN), to determine the proportionality constants between the actual modulator grid potential (V) and the monitor voltage (MV), and to establish an algorithm to link the digitized readouts (DN) with the actual grid potential (V). The analysis results are surprising in that the derived conversion constants deviate by fairly significant amounts from their nominal values. However, it must be kept in mind that the test results which were used for analysis may be very imprecise. Even if it is assumed that the test result errors are very large, they do no appear to be capable to account for all discrepancies between the theoretical expectations and the results of the analysis. Measurements with the flight spare instrument appear to be the only means of investigating these effects further.

Nastov, Ognen↗
NASA NTRS2000

Primate translational vestibuloocular reflexes. II. Version and vergence responses to fore-aft motion

To maintain binocular fixation on near targets during fore-aft translational disturbances, largely disjunctive eye movements are elicited the amplitude and direction of which should be tuned to the horizontal and vertical eccentricities of the target. The eye movements generated during this task have been investigated here as trained rhesus monkeys fixated isovergence targets at different horizontal and vertical eccentricities during 10 Hz fore-aft oscillations. The elicited eye movements complied with the geometric requirements for binocular fixation, although not ideally. First, the corresponding vergence angle for which the movement of each eye would be compensatory was consistently less than that dictated by the actual fixation parameters. Second, the eye position with zero sensitivity to translation was not straight ahead, as geometrically required, but rather exhibited a systematic dependence on viewing distance and vergence angle. Third, responses were asymmetric, with gains being larger for abducting and downward compared with adducting and upward gaze directions, respectively. As frequency was varied between 4 and 12 Hz, responses exhibited high-pass filter properties with significant differences between abduction and adduction responses. As a result of these differences, vergence sensitivity increased as a function of frequency with a steeper slope than that of version. Despite largely undercompensatory version responses, vergence sensitivity was closer to ideal. Moreover, the observed dependence of vergence sensitivity on vergence angle, which was varied between 2.5 and 10 MA, was largely linear rather than quadratic (as geometrically predicted). We conclude that the spatial tuning of eye velocity sensitivity as a function of gaze and viewing distance follows the general geometric dependencies required for the maintenance of foveal visual acuity. However, systematic deviations from ideal behavior exist that might reflect asymmetric processing of abduction/adduction responses perhaps because of different functional dependencies of version and vergence eye movement components during translation.

NASA Program Biomedical Research and Countermeasur↗
DOE OSTI2016

A stochastic wind turbine wake model based on new metrics for wake characterization

Abstract Understanding the detailed dynamics of wind turbine wakes is critical to predicting the performance and maximizing the efficiency of wind farms. This knowledge requires atmospheric data at a high spatial and temporal resolution, which are not easily obtained from direct measurements. Therefore, research is often based on numerical models, which vary in fidelity and computational cost. The simplest models produce axisymmetric wakes and are only valid beyond the near wake. Higher‐fidelity results can be obtained by solving the filtered Navier–Stokes equations at a resolution that is sufficient to resolve the relevant turbulence scales. This work addresses the gap between these two extremes by proposing a stochastic model that produces an unsteady asymmetric wake. The model is developed based on a large‐eddy simulation (LES) of an offshore wind farm. Because there are several ways of characterizing wakes, the first part of this work explores different approaches to defining global wake characteristics. From these, a model is developed that captures essential features of a LES‐generated wake at a small fraction of the cost. The synthetic wake successfully reproduces the mean characteristics of the original LES wake, including its area and stretching patterns, and statistics of the mean azimuthal radius. The mean and standard deviation of the wake width and height are also reproduced. This preliminary study focuses on reproducing the wake shape, while future work will incorporate velocity deficit and meandering, as well as different stability scenarios. Copyright © 2016 John Wiley & Sons, Ltd.

Doubrawa, Paula↗
DOE OSTI2020

Progress Toward Simulating Departure from Nucleate Boiling at High-Pressure Applications with Selected Wall Boiling Closures

Recently, a Eulerian-based two-fluid computational fluid dynamics (CFD) framework with a wall heat flux partitioning approach has been intensively investigated for departure from nucleate boiling (DNB) simulation under the U.S. Department of Energy–funded Consortium for Advanced Simulation of Light Water Reactors (CASL) program. Understanding of the DNB characteristics over a range of pressurized water reactor–like operating conditions and accurate prediction of boiling crisis in the nuclear power system have been grand challenges because of the large impact of DNB on reactor safety and operational economics. The ultimate goal of this task in the CASL program is to introduce a robust multiphase CFD–based DNB modeling framework that is capable of characterizing an entire boiling history in which the wall boiling mode experiences the following through multiple stages of heat transfer mode: (1) single-phase convective heat transfer, (2) nucleate boiling heat transfer, and (3) identification of the departure of nucleate boiling. To validate the CASL boiling model, we have benchmarked simulated DNB over three different flow channel configurations (pipe flow, 5 × 5 fuel bundle with mixing vane tests, and 5 × 5 fuel bundle without mixing vane tests) against experimental measurements, and the validation result with open literature is reported. The DNB detection criteria in the simulation are checked by monitoring the peak wall temperature, wall dryout factor, and net energy balance. In addition to the DNB performance test, some preliminary sensitivity results on closure model selection are reported to address the prediction capability of local void profile against measurements. The boiling simulation tested in this study exhibits a maximum deviation of 24% from the measured DNB value in a high-pressure (i.e., 138 bars) subcooled pipe flow test. The ranges of operating conditions are as follows: 1650 to 2650 kg/m 2 ·s for mass flux and 8.5 to 96 K for subcooled inlet temperature. The deviation is even reduced to 7% when the subcooled temperature is less than 40 K. Besides accuracy, base practice guidelines for DNB detection criteria are tested by monitoring three simulation variables: (1) maximum wall temperature, (2) wall dryout factor (i.e., K-value), and (3) energy balance. Numerical robustness of DNB simulation is largely achieved in most of the validation test except for a few high subcooled test cases.

42 ENGINEERING↗
DOE OSTI2021

Resampling and data augmentation for short-term PV output prediction based on an imbalanced sky images dataset using convolutional neural networks

Integrating photovoltaics (PV) into electricity grids is challenged by potentially large fluctuations in power generation. In recent years, sky image-based PV output prediction using convolutional neural networks (CNNs) has emerged as a promising approach to forecasting fluctuations. A key challenge is imbalanced sky image datasets: because of the geography of solar PV system installations, sky image datasets are often rich in sunny condition data but deficient in cloudy condition data. This imbalance contrasts with the fact that model errors are dominated by cloudy condition performance. In this study, we attempt to remedy this by exploring the enrichment and augmentation of an imbalanced sky images dataset for two PV output prediction tasks: nowcasting (predicting concurrent PV output) and forecasting (predicting 15-minute-ahead future PV output). We empirically examine the efficacy of using different resampling and data augmentation approaches to create a rebalanced dataset for model development. A three-stage greedy search is used to determine the optimal resampling approach, data augmentation techniques and over-sampling rate. The results show that for the nowcast problem, resampling and data augmentation can effectively enhance the model performance, reducing overall root mean squared error (RMSE) by an average of 4%, or a 15 std. (standard deviation) of improvement compared to the variability of the baseline model. In contrast, the treatment RMSE for the forecast problem nearly always overlaps the baseline performance at the ± 2 std. level. The optimal resampling approach expands on the original dataset by over-sampling the minority cloudy data, with the best results from large over-sampling rate (e.g., 4 ~ 6 times over-sampling of cloudy images).

14 SOLAR ENERGY↗
DOE OSTI2024

Hole‐Carrier‐Dominant Transport in 2D Single‐Crystal Copper

Abstract In 2D noble metals like copper, the carrier scattering at grain boundaries has obscured the intrinsic nature of electronic transport. However, it is demonstrated that the intrinsic nature of transport by hole carriers in 2D copper can be revealed by growing thin films without grain boundaries. As even a slight deviation from the twin boundary is perceived as grain boundaries by electrons, it is only through the thorough elimination of grain boundaries that the hidden hole‐like attribute of 2D single‐crystal copper can be unmasked. Two types of Fermi surfaces, a large hexagonal Fermi surface centered at the zone center and the triangular Fermi surface around the zone corner, tightly matching to the calculated Fermi surface topology, confirmed by angle‐resolved photoemission spectroscopy (ARPES) measurements and vivid nonlinear Hall effects of the 2D single‐crystal copper account for the presence of hole carriers experimentally. This breakthrough suggests the potential to manipulate the majority carrier polarity in metals by means of grain boundary engineering in a 2D geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Searches for heavy diboson resonances in pp collisions at $ \sqrt{s}=13 $ TeV with the ATLAS detector

Searches for new heavy resonances decaying to WW, WZ, and ZZ bosons are presented, using a data sample corresponding to 3.2 fb -1 of pp collisions at s=13 TeV colle cted with the ATLAS detector at the CERN Large Hadron Collider. Analyses selecting ννqq, ℓνqq, ℓℓqq and qqqq final states are combined, searching for an arrow-width resonance with mass between 500 and 3000 GeV. The discriminating variable is either an invariant mass or a transverse mass. No significant deviations from the Standard Model predictions are observed. Three benchmark models are tested: a model predicting the existence of a new heavy scalar singlet, a simplified model predicting a heavy vector-boson triplet, and a bulk Randall-Sundrum model with a heavy spin-2 graviton. Cross-section limits are set at the 95% confidence level and are compared to theoretical cross-section predictions for a variety of models. The data exclude a scalar singlet with mass below 2650 GeV, a heavy vector-boson triplet with mass below 2600 GeV, and a graviton with mass below 1100 GeV. These results significantly extend the previous limits set using pp collisions at √s=8 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anisotropic, multiband, and strong-coupling superconductivity of the Pb 0.64 ⁢Bi 0.36 alloy

This paper presents theoretical and experimental studies on the superconductivity of Pb ⁢0.64 ⁢Bi 0.36 alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure among the materials studied so far. The critical temperature, the specific heat in the superconducting state, and the magnetic critical fields are experimentally determined. Deviations from the single-gap s-wave BCS-like behavior are observed. The electronic structure, phonons, and electron-phonon interactions are analyzed in relation to the metallic Pb, explaining why the Pb-Bi alloy exhibits such a large value of the electron-phonon coupling parameter λ ≃ 2. Superconductivity is studied using the isotropic Eliashberg formalism as well as the anisotropic density functional theory for superconductors. Here, we find that while Pb is a two-gap superconductor with well-defined separate superconducting gaps, in the Pb-Bi alloy an overlapped three-gap-like structure is formed with a strong anisotropy. Furthermore, the chemical disorder, inherent to this alloy, leads to strong electron scattering, which is found to reduce the critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Large-scale structure perturbation theory without losing stream crossing

Here, we suggest an approach to perturbative calculations of large-scale clustering in the Universe that includes from the start the stream crossing (multiple velocities for mass elements at a single position) that is lost in traditional calculations. Starting from a functional integral over displacement, the perturbative series expansion is in deviations from (truncated) Zel’dovich evolution, with terms that can be computed exactly even for stream-crossed displacements. We evaluate the one-loop formulas for displacement and density power spectra numerically in 1D, finding dramatic improvement in agreement with N-body simulations compared to the Zel’dovich power spectrum (which is exact in 1D up to stream crossing). Beyond 1D, our approach could represent an improvement over previous expansions even aside from the inclusion of stream crossing, but we have not investigated this numerically. In the process we show how to achieve effective-theory-like regulation of small-scale fluctuations without free parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment

A rigorous study of sampling and intensity statistics applicable for a powder diffraction experiment as a function of crystallite size is presented. Our analysis yields approximate equations for the expected value, variance and standard deviations for both the number of diffracting grains and the corresponding diffracted intensity for a given Bragg peak. The classical formalism published in 1948 by Alexander, Klug & Kummer [ J. Appl. Phys. (1948), 19 , 742–753] appears as a special case, limited to large crystallite sizes, here. It is observed that both the Lorentz probability expression and the statistics equations used in the classical formalism are inapplicable for nanocrystalline powder samples.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Measured and Calculated DC Arc-Flash Incident Energy in a Large-Scale Photovoltaic Plant

There is a growing amount of high-power dc equipment being deployed, including solar photovoltaic (PV) plants, but very few studies have measured and quantified dc arc-flash risks. Most dc arc-flash literature is based on the theory and, when their theoretical calculations are applied to real-world conditions, can significantly deviate from actual measured values. For PV, the nonlinearity of the power source (i.e., PV modules) creates an additional level of uncertainty for theoretical approaches. This paper quantifies the thermal hazards from arc flash in a real-world 1000-kWdc PV plant by measuring arc current, arc voltage, and incident energy (IE) and then compares results against existing IE models. The study reveals that none of the available models adequately represent real-world hazards. It is also found that a PV source acts as a sustainable constant-current source during an arcflash event. As a result, this paper is an important first step toward developing an improved model that more accurately assesses dc arc-flash risk in a PV system.

14 SOLAR ENERGY↗