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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Datasets of a Multizone Office Building under Different HVAC System Operation Scenarios

Abstract This study provides an open-source dataset of the measured weather data, building indoor data, and system data under the different test settings. The test building is the two-story Flexible Research Platform building at the US Department of Energy’s Oak Ridge National Laboratory, in Oak Ridge, Tennessee. Four heating tests and three cooling tests were conducted. The 1-min interval of weather, building indoor data, and system data from each test setting are provided. Actual weather data were collected from a weather station installed on the roof. This paper describes information on the test building and installed sensors, data collection method, and data validation. The provided dataset can be employed to understand HVAC system conditions and building indoor conditions under different HVAC system operations and the performance of building envelope without HVAC system operation using free-floating test data. Additionally, it can be used for empirical validation of the building energy modelling engine.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Single-shot 3D coherent diffractive imaging of core-shell nanoparticles with elemental specificity

We report 3D coherent diffractive imaging (CDI) of Au/Pd core-shell nanoparticles with 6.1nm spatial resolution with elemental specificity. We measured single-shot diffraction patterns of the nanoparticles using intense x-ray free electron laser pulses. By exploiting the curvature of the Ewald sphere and the symmetry of the nanoparticle, we reconstructed the 3D electron density of 34 core-shell structures from these diffraction patterns. To extract 3D structural information beyond the diffraction signal, we implemented a super-resolution technique by taking advantage of CDI’s quantitative reconstruction capabilities. We used high-resolution model fitting to determine the Au core size and the Pd shell thickness to be 65.0±1.0nm and 4.0±0.5nm, respectively. We also identified the 3D elemental distribution inside the nanoparticles with an accuracy of 3%. To further examine the model fitting procedure, we simulated noisy diffraction patterns from a Au/Pd core-shell model and a solid Au model and confirmed the validity of the method. We anticipate this super-resolution CDI method can be generally used for quantitative 3D imaging of symmetrical nanostructures with elemental specificity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Drop impact on hot plates: contact times, lift-off and the lamella rupture

When a liquid drop impacts on a heated substrate, it can remain deposited, or violently boil in contact, or lift off with or without ever touching the surface. The latter is known as the Leidenfrost effect. The duration and area of the liquid–substrate contact are highly relevant for the heat transfer, as well as other effects such as corrosion. However, most experimental studies rely on side view imaging to determine contact times, and those are often mixed with the time until the drop lifts off from the substrate. In this work, we develop and validate a reliable method of contact time determination using high-speed X-ray imaging and total internal reflection imaging. We exemplarily compare contact and lift-off times on flat silicon and sapphire substrates. We show that drops can rebound even without formation of a complete vapor layer, with a wide range of lift-off times. On sapphire, we find a local minimum of lift-off times that is much shorter than expected from capillary rebound in the comparatively low-temperature regime of transition boiling/thermal atomization. We elucidate the underlying mechanism related to spontaneous rupture of the lamella and receding of the contact area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Intrinsic and extinction colour components in SNe Ia and the determination of R V

Context.The colour fluctuations of type Ia supernovae (SNe Ia) include intrinsic and extrinsic components, which both contribute to the observed variability. Previous works proposed a statistical separation of these two contributions, but the individual intrinsic colour contributions of each SN Ia were not extracted. In addition, a large uncertainty remains on the value of the parameterR V , which characterises the dust extinction formula. Aims.Leveraging the known parameterisation of the extinction formula for dust in our Galaxy, and applying it to the host galaxy of SNe Ia, we propose a new method of separation –valid for each SN– using the correlations between colour fluctuations. This also allows us to derive a well-constrained value of the extinction parameterR V with different, possibly smaller systematic errors. We also define a three-dimensional space of intrinsic colour fluctuations. Methods.The key ingredients in this attempt at separating the intrinsic and extinction colour components for each SN –and subsequently measuringR V – are the assumption of a linearized dependence of magnitude on the extinction component of colour, a one-dimensional extra-intrinsic colour space (in addition to CaII H&Kλ3945 and Si IIλ4131 contributions) over four independent colours, and the absence of correlation between the intrinsic and extrinsic variabilities. Results.We show that a consistent solution is found under the previous assumptions, but the observed systematic trends point to a (small) inadequacy of the extinction formula. Once corrected, all systematic extinction effects can be cancelled by choosing a single scaling of the extinction colour component as well as an appropriate value ofR V = 2.181 ± 0.117. The observed colours are described within an accuracy of 0.025 mag. The resulting magnitude variability is 0.13 over allUBVRIbandpasses, and this fluctuation is shown to be independent of the bandpass to within 0.02 mag.

Astronomy & Astrophysics↗
DOE OSTI2022

Anion diffusion in two-dimensional halide perovskites

Commercialization of halide perovskites in the semiconductor industry is hindered by their short-term stability. The instability of perovskites is closely interlinked with ionic diffusion. Historically, attempts to study diffusion in 2D perovskites mostly utilized electrical characterizations, but these characterizations pose a challenge in deconvoluting the impact of device architecture, interlayers, and ionic species. In this Perspective, we focus our attention on simple optical characterizations employed in the literature to investigate halide diffusion in 2D perovskites using lateral and vertical heterostructure platforms. We review the various synthesis techniques used for fabrication of halide perovskite heterostructures and discuss the qualitative and quantitative diffusion studies performed using these platforms. We discuss the numerical methods used to validate and supplement the experimental halide diffusion kinetics. Finally, we highlight the need to conduct further research on the impact of device operating conditions, lattice structure, and vacancy concentration on halide diffusion. Through this Perspective, we aim to emphasize the need of developing a comprehensive understanding of halide diffusion in perovskites for their successful deployment in optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simultaneous measurement of specific heat and thermal conductivity in pulsed magnetic fields

Here we report an experimental setup for simultaneously measuring specific heat and thermal conductivity in feedback-controlled pulsed magnetic fields of 50 ms duration at cryogenic temperatures. A stabilized magnetic field pulse obtained by the feedback control, which dramatically improves the thermal stability of the setup and sample, is used in combination with the flash method to obtain absolute values of thermal properties up to 37.2 T in the 22–16 K temperature range. We describe the experimental setup and demonstrate the performance of the present method with measurements on single-crystal samples of the geometrically frustrated quantum spin-dimer system SrCu 2 (BO 3 ) 2 . Our proof-of-principle results show excellent agreement with data taken using a standard steady-state method, confirming the validity and convenience of the present approach.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Quantitative uranium elemental reconstruction using spectral x-ray radiography

X-ray radiography offers the ability to noninvasively inspect the internal structure and material composition of objects. Dual-energy radiography allows material discrimination but is limited in quantitative material measurements due to the broad nature of the interrogating x-ray spectrum. Spectral radiography detectors provide an observation of not just the number of x rays that are transmitted through a sample but also the spectrum. Here, experimental validations of a method to use spectral x-ray radiography to accurately quantify the uranium mass in a powder are presented. An accurate system response model was developed, which includes a model of the incident x-ray source spectrum and a pixel-wise detector response that describes how the transmitted x rays were observed. Further, a calibration to account for the effect of partial x-ray attenuation was developed. As a result, the method is demonstrated to be capable of estimating the uranium mass in a variety of uranium oxide powders to a bias of –0.01±0.62%.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Sub-nanosecond time-resolved radiation measurement using x-ray focusing crystal spectrometers

Here, in this paper, we describe a technique using a crystal spectrometer, a silicon-diode detector, and a filtered photoconductive detector to monitor photon energies in the L-shell (0.9–1 keV) and K-shell regimes for nickel and copper hybrid X-pinch x-ray sources. The detectors, system cabling, and an 8 GHz digital oscilloscope in combination enable time resolution better than 200 ps for photoconductive detectors and 700 ps for silicon-diode detectors of the K- and L-shell radiation signals, respectively. We substantially improve the relative timing of signals obtained using the oscilloscope by using an x-ray streak camera with a crystal spectrometer to monitor the L-shell line spectra and, separately, the K-shell line spectra relative to the continuum burst to better than 17 ps time resolution. This combination of instruments enabled and validated a new method by which plasma conditions in nickel and copper X-pinches can be assessed immediately before and after the ~30 ps continuum x-ray burst produced by 370 kA hybrid X-pinches. In general, the method described here can be applied to observe otherwise highly filter-absorbed radiation in the presence of a broad spectrum of higher energy radiation by combining x-ray crystals and detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2

The association of the receptor binding domain (RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 (hACE2) represents the first required step for cellular entry. SARS-CoV-2 has continued to evolve with the emergence of several novel variants, and amino acid changes in the RBD have been implicated with increased fitness and potential for immune evasion. Reliably predicting the effect of amino acid changes on the ability of the RBD to interact more strongly with the hACE2 can help assess the implications for public health and the potential for spillover and adaptation into other animals. Here, we introduce a two-step framework that first relies on 48 independent 4-ns molecular dynamics (MD) trajectories of RBD-hACE2 variants to collect binding energy terms decomposed into Coulombic, covalent, van der Waals, lipophilic, generalized Born solvation, hydrogen bonding, π-π packing, and self-contact correction terms. The second step implements a neural network to classify and quantitatively predict binding affinity changes using the decomposed energy terms as descriptors. The computational base achieves a validation accuracy of 82.8% for classifying single–amino acid substitution variants of the RBD as worsening or improving binding affinity for hACE2 and a correlation coefficient of 0.73 between predicted and experimentally calculated changes in binding affinities. Both metrics are calculated using a fivefold cross-validation test. Our method thus sets up a framework for screening binding affinity changes caused by unknown single– and multiple–amino acid changes offering a valuable tool to predict host adaptation of SARS-CoV-2 variants toward tighter hACE2 binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The inflationary wavefunction from analyticity and factorization

Here, we study the analytic properties of tree-level wavefunction coefficients in quasi-de Sitter space. We focus on theories which spontaneously break dS boost symmetries and can produce significant non-Gaussianities. The corresponding inflationary correlators are (approximately) scale invariant, but are not invariant under the full conformal group. We derive cutting rules and dispersion formulas for the late-time wavefunction coefficients by using factorization and analyticity properties of the dS bulk-to-bulk propagator. This gives a unitarity method which is valid at tree-level for general n-point functions and for fields of arbitrary mass. Using the cutting rules and dispersion formulas, we are able to compute n-point functions by gluing together lower-point functions. As an application, we study general four-point, scalar exchange diagrams in the EFT of inflation. We show that exchange diagrams constructed from boost-breaking interactions can be written as a finite sum over residues. Finally, we explain how the dS identities used in this work are related by analytic continuation to analogous identities in Anti-de Sitter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The molecular architecture of the yeast spindle pole body core determined by Bayesian integrative modeling

Microtubule-organizing centers (MTOCs) form, anchor, and stabilize the polarized network of microtubules in a cell. The central MTOC is the centrosome that duplicates during the cell cycle and assembles a bipolar spindle during mitosis to capture and segregate sister chromatids. Yet, despite their importance in cell biology, the physical structure of MTOCs is poorly understood. Here we determine the molecular architecture of the core of the yeast spindle pole body (SPB) by Bayesian integrative structure modeling based on in vivo fluorescence resonance energy transfer (FRET), small-angle x-ray scattering (SAXS), x-ray crystallography, electron microscopy, and two-hybrid analysis. The model is validated by several methods that include a genetic analysis of the conserved PACT domain that recruits Spc110, a protein related to pericentrin, to the SPB. The model suggests that calmodulin can act as a protein cross-linker and Spc29 is an extended, flexible protein. The model led to the identification of a single, essential heptad in the coiled-coil of Spc110 and a minimal PACT domain. It also led to a proposed pathway for the integration of Spc110 into the SPB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Stellar mass as a galaxy cluster mass proxy: application to the Dark Energy Survey redMaPPer clusters

Abstract We introduce a galaxy cluster mass observable, μ⋆, based on the stellar masses of cluster members, and we present results for the Dark Energy Survey (DES) Year 1 (Y1) observations. Stellar masses are computed using a Bayesian model averaging method, and are validated for DES data using simulations and COSMOS data. We show that μ⋆ works as a promising mass proxy by comparing our predictions to X-ray measurements. We measure the X-ray temperature–μ⋆ relation for a total of 129 clusters matched between the wide-field DES Y1 redMaPPer catalogue and Chandra and XMM archival observations, spanning the redshift range 0.1 < $z$ < 0.7. For a scaling relation that is linear in logarithmic space, we find a slope of α = 0.488 ± 0.043 and a scatter in the X-ray temperature at fixed μ⋆ of $\sigma _{{\rm ln} T_\mathrm{ X}|\mu _\star }= 0.266^{+0.019}_{-0.020}$ for the joint sample. By using the halo mass scaling relations of the X-ray temperature from the Weighing the Giants program, we further derive the μ⋆-conditioned scatter in mass, finding $\sigma _{{\rm ln} M|\mu _\star }= 0.26^{+ 0.15}_{- 0.10}$. These results are competitive with well-established cluster mass proxies used for cosmological analyses, showing that μ⋆ can be used as a reliable and physically motivated mass proxy to derive cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

SDSS-IV MaNGA: the chemical co-evolution of gas and stars in spiral galaxies

ABSTRACT We investigate archaeologically how the metallicity in both stellar and gaseous components of spiral galaxies of differing masses evolve with time, using data from the SDSS-IV MaNGA survey. For the stellar component, we can measure this evolution directly by decomposing the galaxy absorption-line spectra into populations of different ages and determining their metallicities. For the gaseous component, we can only measure the present-day metallicity directly from emission lines. However, there is a well-established relationship between gas metallicity, stellar mass, and star formation rate which does not evolve significantly with redshift; since the latter two quantities can be determined directly for any epoch from the decomposition of the absorption-line spectra, we can use this relationship to infer the variation in gas metallicity over cosmic time. Comparison of present-day values derived in this way with those obtained directly from the emission lines confirms the validity of the method. Application of this approach to a sample of 1619 spiral galaxies reveals how the metallicity of these systems has changed over the last 10 billion yr since cosmic noon. For lower-mass galaxies, both stellar and gaseous metallicity increase together, as one might expect in well-mixed fairly isolated systems. In higher-mass systems, the average stellar metallicity has not increased in step with the inferred gas metallicity, and actually decreases with time. Such disjoint behaviour is what one might expect if these more massive systems have accreted significant amounts of largely pristine gas over their lifetimes, and this material has not been well mixed into the galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Joint inference of multiplicative and additive systematics in galaxy density fluctuations and clustering measurements

Galaxy clustering measurements are a key probe of the matter density field in the Universe. With the era of precision cosmology upon us, surveys rely on precise measurements of the clustering signal for meaningful cosmological analysis. However, the presence of systematic contaminants can bias the observed galaxy number density, and thereby bias the galaxy two-point statistics. As the statistical uncertainties get smaller, correcting for these systematic contaminants becomes increasingly important for unbiased cosmological analysis. We present and validate a new method for understanding and mitigating both additive and multiplicative systematics in galaxy clustering measurements (two-point function) by joint inference of contaminants in the galaxy overdensity field (one-point function) using a maximum-likelihood estimator (MLE). We test this methodology with Kilo-Degree Survey-like mock galaxy catalogues and synthetic systematic template maps. We estimate the cosmological impact of such mitigation by quantifying uncertainties and possible biases in the inferred relationship between the observed and the true galaxy clustering signal. Our method robustly corrects the clustering signal to the sub-percent level and reduces numerous additive and multiplicative systematics from 1.5σ to less than 0.1σ for the scenarios we tested. In addition, we provide an empirical approach to identifying the functional form (additive, multiplicative, or other) by which specific systematics contaminate the galaxy number density. Even though this approach is tested and geared towards systematics contaminating the galaxy number density, the methods can be extended to systematics mitigation for other two-point correlation measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Effect of Laser-Matter Interaction on Molten Pool Flow and Keyhole Dynamics

Laser-induced keyholing occurs in additive manufacturing and welding processes, but the keyhole dynamics have not been well understood. A multiphase and multiphysics numerical model is used to predict the keyhole shapes recorded in the experimental observations and to predict transient and nonuniform distributions of laser absorption, temperature, and flow velocity in the process. When compared against data from a state-of-the-art dynamic x-ray radiography technique, good agreement is found for the keyhole shapes and fluctuation of the gas-liquid interface, thereby validating the simulation method. A detailed discussion is then given to elucidate the effects of laser absorption on the dynamic behavior of the front and rear keyhole walls. In conclusion, a quantitative comparison of different driving forces on the keyhole is also given to evaluate their significance to the keyhole dynamics.

42 ENGINEERING↗
DOE OSTI2020

Averaged cluster approach to including chemical short-range order in KKR-CPA

The single-site Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) ignores short-range ordering present in disordered metallic systems. Here in this paper, we establish a technique to fix this shortcoming by embedding an averaged cluster that displays chemical short-range order (SRO). The degree of SRO can be tuned by externally defined order parameters. This averaged cluster can be embedded in the single-site CPA medium or a self-consistently obtained effective medium that contains SRO information. The validity of this method is demonstrated by applying it to two alloy systems—the CuZn body-centered cubic (BCC) solid solution, and AlCrTiV, a four-element BCC high entropy alloy. A comparison between the non-self-consistent and self-consistent modes is also provided for the two above-mentioned systems. We make the code available on the internet. Planned extensions to this paper are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

K-shell internal conversion coefficient for M4 decay of the 30.8 keV isomer in 93 Nb

The 30.8 keV (1/2) – isomeric state in $^{93}_{41}$Nb decays by an M4 transition to the (9/2) + ground state. Here, we have measured the K-shell internal conversion coefficient α K for this transition in order to test the validity of current methods of calculation for a case with relatively low atomic number, low transition energy, and a high value of α K . Taking the fluorescence yield of niobium to be 0.751(4), we obtain α K = 2.56(9) × 10 4 , a result that agrees with the Dirac-Fock calculations that take into account the presence of a K vacancy in the final state, and disagrees by 1.7 standard deviations with calculations that ignore the vacancy. We also determine the energy of the isomeric state to be 30.760(5) keV, a fourfold improvement in precision over the currently accepted value.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Reionization effective likelihood from Planck 2018 data

We release relike (reionization effective likelihood), a fast and accurate effective likelihood code based on the latest Planck 2018 data that allows one to constrain any model for reionization between 6 < z < 30 using five constraints from the CMB reionization principal components (PC). We tested the code on two example models which showed excellent agreement with sampling the exact Planck likelihoods using either a simple Gaussian PC likelihood or its full kernel density estimate. This code enables a fast and consistent means for combining Planck constraints with other reionization data sets, such as kinetic Sunyaev-Zeldovich effects, line-intensity mapping, luminosity function, star formation history, quasar spectra, etc., where the redshift dependence of the ionization history is important. Since the PC technique tests any reionization history in the given range, we also derive model-independent constraints for the total Thomson optical depth τ PC = $0.0619$$^{+0.0056}_{–0.0068}$ and its 15 ≤ z ≤ 30 high redshift component τ PC (15,30) < 0.020 (95% C.L.). Furthermore, the upper limits on the high-redshift optical depth is a factor of ~3 larger than those reported in the Planck 2018 cosmological parameter paper using the FlexKnot method and we validate our results with a direct analysis of a two-step model which permits this small high-z component.

79 ASTRONOMY AND ASTROPHYSICS↗