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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Measurements of differential Z boson production cross sections in proton-proton collisions at $\sqrt{s}$ = 13 TeV

Measurements are presented of the differential cross sections for Z bosons produced in proton-proton collisions at $\sqrt{s} =$ 13 TeV and decaying to muons and electrons. The data analyzed were collected in 2016 with the CMS detector at the LHC and correspond to an integrated luminosity of 35.9 fb$^{-1}$. The measured fiducial inclusive product of cross section and branching fraction agrees with next-to-next-to-leading order quantum chromodynamics calculations. Differential cross sections of the transverse momentum $p_\mathrm{T}$, the optimized angular variable $\phi^*_\eta$, and the rapidity of lepton pairs are measured. The data are corrected for detector effects and compared to theoretical predictions using fixed order, resummed, and parton shower calculations. The uncertainties of the measured normalized cross sections are smaller than 0.5% for $\phi^*_\eta <$ 0.5 and for $p_\mathrm{T}^\mathrm{Z} <$ 50 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Contrast- vs. non-contrast enhanced MR data sets for characterization of perianal fistulas

Purpose: To evaluate the diagnostic efficacy between pre- and post-contrast MRI sequences in perianal fistulas using intra-operative findings as the gold standard. Materials and methods: Retrospective analysis of 50 patients with a history of perianal fistula and MRI performed between January 2006 and January 2018 was performed. The inclusion criteria were patients who underwent MRI prior to surgery and had a detailed surgical report available. Pre- and post-contrast MR data sets were evaluated by two radiologists at two-week-intervals, assessed fistula type, internal/external opening, presence of abscess/secondary tracts, and confidence scores. The area under the curve (AUC) was used for comparison the diagnostic ability. The sensitivity and specificity were compared using the McNemar’s test. Results: The confidence scores in detecting perianal fistulas were significantly higher in the post-contrast MR data set (p < 0.003). The post-contrast MR data set had similar ability to classify perianal fistulas as combined T2-DWI and isolated T2 data sets in 49/50 cases. For internal/external opening, the post-contrast MR, combined T2-DWI, and isolated T2 data sets had 100% concordance with intra-operative reports. For perianal abscess, there was no significant difference in sensitivity or AUC value between the isolated T2 or combined T2-DWI data sets and post-contrast MR data set (p > 0.05). All MR data sets correctly identified secondary tracts in all 50 cases. Conclusions: Although contrast-enhanced MR studies can improve a radiologist’s confidence, non-contrast MR studies had similar diagnostic efficacy in identifying perianal fistulas and their complications. Therefore, a non-contrast study may suffice in selected patients such as those with renal impairment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Ignoring correlation in uncertainty and sensitivity analysis in life cycle assessment: what is the risk?

Life cycle assessment (LCA) is an established tool to quantify the environmental impact of a product. A good assessment of uncertainty is important for making well-informed decisions in comparative LCA, as well as for correctly prioritising data collection efforts. Under- or overestimation of output uncertainty (e.g. output variance) will lead to incorrect decisions in such matters. The presence of correlations between input parameters during uncertainty propagation, can increase or decrease the the output variance. However, most LCA studies that include uncertainty analysis, ignore correlations between input parameters during uncertainty propagation, which may lead to incorrect conclusions. Two approaches to include correlations between input parameters during uncertainty propagation and global sensitivity analysis were studied: an analytical approach and a sampling approach. The use of both approaches is illustrated for an artificial case study of electricity production. Results demonstrate that both approaches yield approximately the same output variance and sensitivity indices for this specific case study. Furthermore, we demonstrate that the analytical approach can be used to quantify the risk of ignoring correlations between input parameters during uncertainty propagation in LCA. We demonstrate that: (1) we can predict if including correlations among input parameters in uncertainty propagation will increase or decrease output variance; (2) we can quantify the risk of ignoring correlations on the output variance and the global sensitivity indices. Moreover, this procedure requires only little data. - Highlights: • Ignoring correlation leads to under- or overestimation of the output variance. • We demonstrated that the risk of ignoring correlation can be quantified. • The procedure proposed is generally applicable in life cycle assessment. • In some cases, ignoring correlation has a minimal effect on decision-making tools.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Using Willingness to Pay to Forecast the Adoption of Solar Photovoltaics: A ''Parameterization + Calibration'' Approach

Distributed energy resources, such as rooftop solar photovoltaics (PV), are likely to comprise a substantial fraction of new generation capacity in the United States. However, forecasting technology adoption based on people's willingness to pay (WTP) faces two major challenges: the stated-intention and omitted-variable biases. Previous solar adoption literature has neglected to address these two biases altogether. Here, we adopt a 'parameterization + calibration' approach to address both biases and estimate customers' WTP for PV. After collecting survey data on respondents' WTP for adopting PV, we characterize its empirical cumulative density function using a gamma distribution. We further calibrate the gamma distribution parameters using a national distributed PV adoption simulation model, finding the parameters that produce the best fit between simulated and historic solar adoption. We then show that the calibrated gamma distribution improves the raw WTP data after correcting for the two biases. Finally, we use our optimally-calibrated WTP to forecast market demand for residential PV at the county-level of the United States in 2020. Improving estimates of customer willingness to pay has significant implications for policy directly, e.g. estimating the effect of a proposed policy on technology adoption, and other regulatory processes that use forecasting, e.g. integrated resource planning.

14 SOLAR ENERGY↗
DOE OSTI2017

Spectral analysis of amazon canopy phenology during the dry season using a tower hyperspectral camera and modis observations

The association between spectral reflectance and canopy processes remains challenging for quantifying large-scale canopy phenological cycles in tropical forests. In this paper, we used a tower-mounted hyperspectral camera in an eastern Amazon forest to assess how canopy spectral signals of three species are linked with phenological processes in the 2012 dry season. We explored different approaches to disentangle the spectral components of canopy phenology processes and analyze their variations over time using 17 images acquired by the camera. The methods included linear spectral mixture analysis (SMA); principal component analysis (PCA); continuum removal (CR); and first-order derivative analysis. In addition, three vegetation indices potentially sensitive to leaf flushing, leaf loss and leaf area index (LAI) were calculated: the Enhanced Vegetation Index (EVI), Normalized Difference Vegetation Index (NDVI) and the entitled Green-Red Normalized Difference (GRND) index. We inspected also the consistency of the camera observations using Moderate Resolution Imaging Spectroradiometer (MODIS) and available phenological data on new leaf production and LAI of young, mature and old leaves simulated by a leaf demography-ontogeny model. The results showed a diversity of phenological responses during the 2012 dry season with related changes in canopy structure and greenness values. Because of the differences in timing and intensity of leaf flushing and leaf shedding, Erisma uncinatum, Manilkara huberi and Chamaecrista xinguensis presented different green vegetation (GV) and non-photosynthetic vegetation (NPV) SMA fractions; distinct PCA scores; changes in depth, width and area of the 681-nm chlorophyll absorption band; and variations over time in the EVI, GRND and NDVI. At the end of dry season, GV increased for Erisma uncinatum, while NPV increased for Chamaecrista xinguensis. For Manilkara huberi, the NPV first increased in the beginning of August and then decreased toward September with new foliage. Variations in red-edge position were not statistically significant between the species and across dates at the 95% confidence level. The camera data were affected by view-illumination effects, which reduced the SMA shade fraction over time. When MODIS data were corrected for these effects using the Multi-Angle Implementation of Atmospheric Correction Algorithm (MAIAC), we observed an EVI increase toward September that closely tracked the modeled LAI of mature leaves (3–5 months). Compared to the EVI, the GRND was a better indicator of leaf flushing because the modeled production of new leaves peaked in August and then declined in September following the GRND closely. Finally, while the EVI was more related to changes in mature leaf area, the GRND was more associated with new leaf flushing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A new highly enriched 233 U reference material for improved simultaneous determination of uranium amount and isotope amount ratios in trace level samples

A highly-enriched 233 U reference material (>0.99987 n( 233 U)/n(U)) has been prepared and characterized for use as an isotope dilution mass spectrometry spike. An ion exchange separation was performed on 1 g of high purity 233 U to further reduce trace amounts of contaminant Pu in the material. The purified 233 U was then prepared as a master solution which was analyzed for molality of uranium by modified Davies and Gray titration. A portion of the master solution was quantitatively diluted and dispensed for reference material units. Selected units were analyzed for verification of uranium amount and to characterize uranium isotope amount ratios by multi-collector inductively couple plasma mass spectrometry. Furthermore, modelling of spike-corrected isotopic data show that the new spike will enable simultaneous measurements of uranium amount and isotope amount ratios with resulting uncertainties that are substantially less sensitive to over spiking than widely used 233 U certified reference materials.

233U↗
DOE OSTI2020

Kβ X-ray Emission Spectroscopy as a Probe of Cu(I) Sites: Application to the Cu(I) Site in Preprocessed Galactose Oxidase

Cu(I) active sites in metalloproteins are involved in O 2 activation, but their O 2 reactivity is difficult to study due to the Cu(I) d 10 closed shell which precludes the use of conventional spectroscopic methods. Kβ X-ray emission spectroscopy (XES) is a promising technique for investigating Cu(I) sites as it detects photons emitted by electronic transitions from occupied orbitals. Here, we demonstrate the utility of Kβ XES in probing Cu(I) sites in model complexes and a metalloprotein. Using Cu(I)Cl, emission features from double-ionization (DI) states are identified using varying incident X-ray photon energies, and a reasonable method to correct the data to remove DI contributions is presented. Kβ XES spectra of Cu(I) model complexes, having biologically relevant N/S ligands and different coordination numbers, are compared and analyzed, with the aid of density functional theory (DFT) calculations, to evaluate the sensitivity of the spectral features to the ligand environment. While the low-energy Kβ 2,5 emission feature reflects the ionization energy of ligand np valence orbitals, the high-energy Kβ 2,5 emission feature corresponds to transitions from molecular orbitals (MOs) having mainly Cu 3d character with the intensities determined by ligand-mediated d–p mixing. A Kβ XES spectrum of the Cu(I) site in preprocessed galactose oxidase (GO pre ) supports the 1Tyr/2His structural model that was determined by our previous X-ray absorption spectroscopy and DFT study. Finally, the high-energy Kβ 2,5 emission feature in the Cu(I)-GO pre data has information about the MO containing mostly Cu 3d x 2 –y 2 character that is the frontier molecular orbital (FMO) for O 2 activation, which shows the potential of Kβ XES in probing the Cu(I) FMO associated with small-molecule activation in metalloproteins.

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

Equipartition and the Temperature of Maximum Density of TIP4P/2005 Water

Here, we simulate TIP4P/2005 water in the temperature range of 257 to 318 K with time-steps δ = 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density–temperature behavior obtained using 0.25 or 0.50 fs is in excellent agreement with each other but differs from those obtained using time steps that have been shown earlier to lead to a breakdown of equipartition. For δt = 0.25 or 0.50 fs, the temperature of maximum density (TMD) is 277.15 K and the density value is in close agreement with experiments. For δt = 1.00 fs, the TMD is 277.15 K, but the density value is shifted higher. For the other time steps considered here, the TMD is shifted to progressively lower values for longer time steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water–water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid–vapor phase envelope. We present a simple physically transparent explanation that highlights the separation of the time scales between translational and rotational motion. We also develop a metric, χ, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating χ is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time steps (≤0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct ensemble sampling is fundamental to ensure reproducibility across codes and simulation algorithms.

Asthagiri, Dilipkumar N. [Oak Ridge National Labor↗
DOE OSTI2016

Influence of Anion Delocalization on Electron Transfer in a Covalent Porphyrin Donor–Perylenediimide Dimer Acceptor System

Photodriven electron transfer from a donor excited state to an assembly of electronically coupled acceptors has been proposed to enhance charge transfer efficiency in functional organic electronic materials. However, the circumstances under which this may occur are difficult to investigate in a controlled manner in disordered donor–acceptor materials. Here we investigate the effects of anion delocalization on electron transfer using zinc meso-tetraphenylporphyrin (ZnTPP) as a donor and a perylene-3,4:9,10-bis(dicarboximide) dimer as the acceptor (PDI 2 ). The PDI units of the dimer are positioned in a cofacial orientation relative to one another by attachment of the imide group of each PDI to the 4- and 5-positions of a xanthene spacer. Furthermore, the distal imide group of one PDI is linked to the para-position of one ZnTPP phenyl group to yield ZnTPP-PDI 2 . The data for the dimer are compared to two different ZnTPP-PDI monomer reference systems designed to probe electron transfer to each of the individual PDI molecules comprising PDI 2 . The electron transfer rate from the ZnTPP lowest excited singlet state to PDI 2 is increased by 50% relative to that in ZnTPP-PDI, when the data are corrected for the statistics of having two electron acceptors. Femtosecond transient IR absorption spectroscopy provides evidence that the observed enhancement in charge separation results from electron transfer producing a delocalized PDI 2 anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Streamflow in the Columbia River Basin: Quantifying Changes Over the Period 1951-2008 and Determining the Drivers of Those Changes

Trend, detection, and attribution analyses were performed using naturalized streamflow observations and routed land surface model runoff for 10 subbasins in the Columbia River Basin during water years 1951–2008. The Energy Exascale Earth System land-surface model (ELM) version 1.0 and the Routing Application for Parallel computatIon of Discharge (RAPID) routing model were used to conduct semi-factorial simulations driven by multiple sets of bias-corrected forcing data sets. Four main potential drivers, including climate change (CLMT), CO 2 concentration (CO 2 ), nitrogen deposition (NDEP), and land use and land cover change (LULCC), were analyzed during the assessment. All subbasins showed significant (α = 0.10) declines in the observed amount of annual total streamflow, except for the Middle and Upper Snake and Upper Columbia Subbasins. These declines were led by significant decreases in June–October streamflow, which also directly led to significant decreases in peak and summer streamflow. Except for the Snake River Subbasins, LULCC had the same pattern of declines in monthly streamflow, but the period was shifted to May–September. NDEP also had significant trends in June–October; however, rather than decreases, the trends showed significant increases in streamflow. While there were significant trends in CO 2 , NDEP, and LULCC, their signals of change were weak in comparison to the signal in CLMT and the natural internal variability found in streamflow. Overall, the detection and attribution analysis showed that the historical changes found in annual total, center of timing of, and summer mean streamflow could be attributed to changing climate and variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Stacking atomically thin transition metal dichalcogenides (TMDs) into heterostructures enables exploration of exotic quantum phases, particularly through twist-angle-controlled moiré superlattices. These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction. However, studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals (vdW) interactions between layers. To address this, we develop a transferable neural network potential (NNP) that includes long-range vdW corrections up to 12Å with minimal overhead. Trained on vdW-corrected DFT data for Mo- and W-based TMDs with S, Se, and Te, the NNP accurately models monolayers, bilayers, heterostructures, and their interaction with h-BN substrates. It reproduces equilibrium structures, energy landscapes, phonon dispersions, and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems. We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency, enabling large-scale simulations of TMD-based moiré superlattices both with and without substrates.

materials for energy and catalysis↗
DOE OSTI2015

Optical functions of silicon from reflectance and ellipsometry on silicon-on-insulator and homoepitaxial samples

The optical properties of silicon have been determined from 0.2 to 6.5 eV at room temperature, using reflectance spectra of silicon-on-insulator (SOI) and ellipsometric spectra of homoepitaxial samples. Optimized Fabry-Perot-type SOI resonators exhibit high finesse even in near ultraviolet. Very high precision values of the real part of the refractive index are obtained in infrared up to a photon energy of 1.3 eV. The spectra of the extinction coefficient, based on observations of light attenuation, extend to 3.2 eV due to measurements on SOI layers as thin as 87 nm. These results allowed us to correct spectroellipsometric data on homoepitaxial samples for the presence of reduced and stabilized surface layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Nonradiative lifetime extraction using power-dependent relative photoluminescence of III-V semiconductor double-heterostructures

A power-dependent relative photoluminescence measurement method is developed for double-heterostructures composed of III-V semiconductors. Analyzing the data yields insight into the radiative efficiency of the absorbing layer as a function of laser intensity. Four GaAs samples of different thicknesses are characterized, and the measured data are corrected for dependencies of carrier concentration and photon recycling. This correction procedure is described and discussed in detail in order to determine the material's Shockley-Read-Hall lifetime as a function of excitation intensity. The procedure assumes 100% internal radiative efficiency under the highest injection conditions, and we show this leads to less than 0.5% uncertainty. The resulting GaAs material demonstrates a 5.7 ± 0.5 ns nonradiative lifetime across all samples of similar doping (2–3 × 10{sup 17 }cm{sup −3}) for an injected excess carrier concentration below 4 × 10{sup 12 }cm{sup −3}. This increases considerably up to longer than 1 μs under high injection levels due to a trap saturation effect. The method is also shown to give insight into bulk and interface recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Hyperspectral radiance mapping and chromatic correction for temperature measurement in laser-heated diamond anvil cells

In laser-heated diamond anvil cell (DAC) experiments, the effective heated region typically decreases in size with increasing pressure, leading to steeper thermal gradients. Under these conditions, chromatic aberration in the optical path from sample to detector can significantly create bias in spectro-radiometric temperature measurement. We present a radiance-mapping approach using a hyperspectral camera that records 25 spectral channels spanning 605–875 nm at each pixel in a single exposure, providing spatially and spectrally resolved radiance in each frame. This enables chromatic effects to be recorded and corrected in data processing. We developed a procedure for hyperspectral mapping, involving per-camera calibration, crosstalk removal, measured spectral throughput functions, and optional sub-pixel co-registration to minimize chromatic distortion. The calibrated radiance maps are then used to derive temperature maps of the laser-heated hotspots. For smaller heating spots, the radiance mapping approach reveals chromatic shifts that conventional spectro-radiometric methods cannot quantify. Ambient-pressure heating experiments confirm accurate temperature retrieval. At high pressure, application of the hyperspectral system to a platinum-heating experiment at 12 GPa demonstrates stable temperature reconstruction under steep thermal gradients. Beyond mitigating chromatic aberrations, the ability to diagnose optical artifacts separately from emissivity variations during controlled test experiments or in situ suggests a path toward more rigorous spectral emissivity analysis and improved modeling of thermal transport in laser-heated DAC experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

CORRECTING FOR INTERPLANETARY SCATTERING IN VELOCITY DISPERSION ANALYSIS OF SOLAR ENERGETIC PARTICLES

To understand the origin of Solar Energetic Particles (SEPs), we must study their injection time relative to other solar eruption manifestations. Traditionally the injection time is determined using the Velocity Dispersion Analysis (VDA) where a linear fit of the observed event onset times at 1 AU to the inverse velocities of SEPs is used to derive the injection time and path length of the first-arriving particles. VDA does not, however, take into account that the particles that produce a statistically observable onset at 1 AU have scattered in the interplanetary space. We use Monte Carlo test particle simulations of energetic protons to study the effect of particle scattering on the observable SEP event onset above pre-event background, and consequently on VDA results. We find that the VDA results are sensitive to the properties of the pre-event and event particle spectra as well as SEP injection and scattering parameters. In particular, a VDA-obtained path length that is close to the nominal Parker spiral length does not imply that the VDA injection time is correct. We study the delay to the observed onset caused by scattering of the particles and derive a simple estimate for the delay time by using the rate of intensity increase at the SEP onset as a parameter. We apply the correction to a magnetically well-connected SEP event of 2000 June 10, and show it to improve both the path length and injection time estimates, while also increasing the error limits to better reflect the inherent uncertainties of VDA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

STUDY OF CALIBRATION OF SOLAR RADIO SPECTROMETERS AND THE QUIET-SUN RADIO EMISSION

This work presents a systematic investigation of the influence of weather conditions on the calibration errors by using Gaussian fitness, least chi-square linear fitness, and wavelet transform to analyze the calibration coefficients from observations of the Chinese Solar Broadband Radio Spectrometers (at frequency bands of 1.0–2.0 GHz, 2.6–3.8 GHz, and 5.2–7.6 GHz) during 1997–2007. We found that calibration coefficients are influenced by the local air temperature. Considering the temperature correction, the calibration error will reduce by about 10%–20% at 2800 MHz. Based on the above investigation and the calibration corrections, we further study the radio emission of the quiet Sun by using an appropriate hybrid model of the quiet-Sun atmosphere. The results indicate that the numerical flux of the hybrid model is much closer to the observation flux than that of other ones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Performance Modeling of Tandem Photovoltaics: A Yearlong Outdoor Degradation Analysis of a Ga⁢As//Si Minimodule

We present a performance modeling and degradation analysis framework for tandem photovoltaic modules, building upon established procedures for crystalline silicon devices and adapting them to account for the spectral sensitivity of multijunction technologies. The methodology employs filter criteria to select outdoor measurements close to standard test conditions (STC) under stable spectral and ambient conditions, followed by normalization of power production data with corrections for temperature, irradiance, and precipitable water vapor. We demonstrate this framework using a mechanically stacked four-terminal gallium arsenide (Ga⁢As) // silicon (Si) tandem solar minimodule deployed outdoors from October 2019 to January 2021 in Golden, Colorado, USA. We determined degradation rates of −4.1 ±0.2%/year for the Ga⁢As subcell and −2.5 ±0.9%/year for the Si subcell, with analysis of individual performance metrics indicating that packaging degradation, particularly delamination, was the dominant failure mode. Simulations using PVcircuit, an open-source equivalent-circuit solver, confirmed these findings. The presented methodology provides a reproducible foundation for performance modeling and degradation analysis of emerging tandem technologies.

14 SOLAR ENERGY↗