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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides

An approach for modeling electron transfer in solids and at surfaces of iron - (oxy- hydr)oxides and other redox active solids has been developed for electronic structure methods (i.e., plane-wave DFT) capable of performing ab initio molecular dynamics eciently with periodic cells and large system sizes while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, VAB, and the electron transfer transmission factor, el. This method is an extension of the valence bond theory ET method for molecules and clusters, imple- mented by Dupuis and co-workers and used extensively by Rosso and co-workers, in which scaled corresponding orbitals derived from the Bloch states are used to calculate the o-diagonal matrix elements HAB and SAB. A key development of the present work is the formulation of algorithms to improve of the accuracy of integration of the exact exchange integral in periodic boundary conditions. This method is demonstrated on model systems for electron small polaron transfer in iron-(oxyhydr)oxides, including bare Fe2+{Fe3+ ions, and in [Fe3+(OH2)2(OH)2)]n+ n chains representing the common edge-sharing Fe octahedral motif in these materials.

Bylaska, Eric J.↗
DOE OSTI2019

Mass functions, luminosity functions, and completeness measurements from clustering redshifts

Abstract This paper presents stellar mass functions and i-band luminosity functions for Sloan Digital Sky Survey (SDSS) galaxies with i < 21 using clustering redshifts. From these measurements, we also compute targeting completeness measurements for the Baryon Oscillation Spectroscopic Survey (BOSS). Clustering redshifts is a method of obtaining the redshift distribution of a sample of galaxies with only photometric information by measuring the angular cross-correlation with a spectroscopic sample in different redshift bins. We construct a spectroscopic sample containing data from the BOSS + eBOSS surveys, allowing us to recover redshift distributions from photometric data out to z ≃ 2.5. We produce k-corrected i-band luminosity functions and stellar mass functions by applying clustering redshifts to SDSS DR8 galaxies in small bins of colour and magnitude. There is little evolution in the mass function between 0.2 < z < 0.8, implying that the most massive galaxies form most of their mass before z = 0.8. These mass functions are used to produce stellar mass completeness estimates for the BOSS, giving a stellar mass completeness of $80{{\ \rm per\ cent}}$ above M⋆ > 1011.4 between 0.2 < z < 0.7, with completeness falling significantly at redshifts higher than 0.7, and at lower masses. Large photometric data sets will be available in the near future (DECaLS, DES, Euclid), so this and similar techniques will become increasingly useful in order to fully utilize these data.

Bates, Dominic J.↗
NASA NTRS1992

The use of the wavelet cluster analysis for asteroid family determination

The asteroid family determination has been analysis method dependent for a longtime. A new cluster analysis based on the wavelet transform has allowed an automatic definition of families with a degree of significance versus randomness. Actually this method is rather general and can be applied to any kind of structural analysis. We will rather concentrate on the main features of the method. The analysis has been performed on the set of 4100 asteroid proper elements computed by Milani and Knezevic (see Milani and Knezevic 1990). Twenty one families have been found and influence of the chosen metric has been tested. The results have beem compared to Zappala et al.'s ones (see Zappala et al 1990) obtained by the use of a completely different method applied to the same set of data. For the first time, a good overlapping has been found between both method results, not only for the big well known families but also for the smallest ones.

Benjoya, Phillippe↗
NASA NTRS2005

A Search for Ram-pressure Stripping in the Hydra I Cluster

Ram-pressure stripping is a method by which hot interstellar gas can be removed from a galaxy moving through a group or cluster of galaxies. Indirect evidence of ram-pressure stripping includes lowered X-ray brightness in a galaxy due to less X-ray emitting gas remaining in the galaxy. Here we present the initial results of our program to determine whether cluster elliptical galaxies have lower hot gas masses than their counterparts in less rich environments. This test requires the use of the high-resolution imaging of the Chandra Observatory and we present our analysis of the galaxies in the nearby cluster Hydra I.

Brown, B.↗
NASA NTRS2005

A Search for Ram-pressure Stripping in the Hydra I Cluster

Ram-pressure stripping is a method by which hot interstellar gas can be removed from a galaxy moving through a group or cluster of galaxies. Indirect evidence of ram-pressure stripping includes lowered X- ray brightness in a galaxy due to less X-ray emitting gas remaining in the galaxy. Here we present the initial results of our program to determine whether cluster elliptical galaxies have lower hot gas masses than their counterparts in less rich environments. This test requires the use of the high-resolution imaging of the Chundru Observatory and we present our analysis of the galaxies in the nearby cluster Hydra I.

Brown, B. A.↗
DOE OSTI2018

Robust Localization of an Arbitrary Distribution of Radioactive Sources for Aerial Inspection - 18094

Radiation source detection has seen various applications in the past decade, ranging from the detection of dirty bombs in public places to scanning critical nuclear facilities for leakage or flaws, and in the autonomous inspection of nuclear sites. Despite the success in detecting single point sources, or a small number of spatially separated point sources, most of the existing algorithms fail to localize sources in complex scenarios with a large number of point sources or non-trivial distributions and bulk sources. Even in simpler environments, most existing algorithms are not scalable to larger regions and/or higher dimensional spaces. For effective autonomous inspection, we not only need to estimate the positions of the sources, but also the number, distribution and intensities of each of them. In this paper, we present a novel algorithm for the robust localization of an arbitrary distribution of radiation sources using multi-layer sequential Monte Carlo methods coupled with suitable clustering algorithms. We achieve near-perfect accuracy, in terms of F1-scores (> 0.95), while allowing the algorithm to scale, both to large regions in space, and to higher dimensional spaces (5 tested). (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Bridging Control and Deployment: A Cross-Layer Analysis of Scalable Building Cluster Control

Building cluster control has emerged as a promising approach for enabling flexible and coordinated operation of distributed building systems, yet its transition from pilot demonstrations to routine grid-interactive operation remains limited. This paper argues that this gap cannot be explained by control algorithms alone. Instead, it arises from interacting barriers in communication infrastructure, data and semantic interoperability, uncertainty management, stakeholder participation, market design, and policy support. Accordingly, the paper reviews both technical and non-technical barriers to building cluster control. Technical challenges include heterogeneous devices and protocols, communication latency and reliability, distributed decision-making, and uncertainty propagation across aggregated loads. Non-technical barriers include user participation, stakeholder coordination, incentive allocation, and data governance. Existing solution approaches are synthesized, including semantic interoperability frameworks, edge and hierarchical communication architectures, distributed and transactive control strategies, uncertainty-aware optimization, policy mechanisms, and market reforms. Based on this analysis, two research directions are identified: testing infrastructures that can evaluate control performance under realistic multi-building conditions, and abstraction methods that allow building clusters to interact with other energy sectors through standardized flexibility representations. Overall, the paper provides a structured review of how building cluster control can move from isolated demonstrations toward reproducible, market-compatible, and grid-relevant implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Phase identification using co‐association matrix ensemble clustering

Calibrating distribution system models to aid in the accuracy of simulations such as hosting capacity analysis is increasingly important in the pursuit of the goal of integrating more distributed energy resources. The recent availability of smart meter data is enabling the use of machine learning tools to automatically achieve model calibration tasks. This research focuses on applying machine learning to the phase identification task, using a co‐association matrix‐based, ensemble spectral clustering approach. The proposed method leverages voltage time series from smart meters and does not require existing or accurate phase labels. This work demonstrates the success of the proposed method on both synthetic and real data, surpassing the accuracy of other phase identification research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Constraints on S 8 from a full-scale and full-shape analysis of redshift-space clustering and galaxy–galaxy lensing in BOSS

ABSTRACT We present a novel simulation-based cosmological analysis of galaxy–galaxy lensing and galaxy redshift-space clustering. Compared to analysis methods based on perturbation theory, our simulation-based approach allows us to probe a much wider range of scales, $0.4 \, h^{-1} \, \mathrm{Mpc}$ to $63 \, h^{-1} \, \mathrm{Mpc}$, including highly non-linear scales, and marginalizes over astrophysical effects such as assembly bias. We apply this framework to data from the Baryon Oscillation Spectroscopic Survey LOWZ sample cross-correlated with state-of-the-art gravitational lensing catalogues from the Kilo Degree Survey and the Dark Energy Survey. We show that gravitational lensing and redshift-space clustering when analysed over a large range of scales place tight constraints on the growth-of-structure parameter $S_8 = \sigma _8 \sqrt{\Omega _{\rm m} / 0.3}$. Overall, we infer S8 = 0.792 ± 0.022 when analysing the combination of galaxy–galaxy lensing and projected galaxy clustering and S8 = 0.771 ± 0.027 for galaxy redshift-space clustering. These findings highlight the potential constraining power of full-scale studies over studies analysing only large scales and also showcase the benefits of analysing multiple large-scale structure surveys jointly. Our inferred values for S8 fall below the value inferred from the CMB, S8 = 0.834 ± 0.016. While this difference is not statistically significant by itself, our results mirror other findings in the literature whereby low-redshift large-scale structure probes infer lower values for S8 than the CMB, the so-called S8-tension.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Semiempirical limits on the thermal conductivity of intracluster gas

A semiempirical method for establishing lower limits on the thermal conductivity of hot gas in clusters of galaxies is described. The method is based on the observation that the X-ray imaging data (e.g., Einstein IPC) for clusters are well described by the hydrostatic-isothermal beta model, even for cooling flow clusters beyond about one core radius. In addition, there are strong indications that noncooling flow clusters (like the Coma Cluster) have a large central region (up to several core radii) of nearly constant gas temperature. This suggests that thermal conduction is an effective means of transporting and redistributing the thermal energy of the gas. This in turn has implications for the extent to which magnetic fields in the cluster are effective in reducing the thermal conductivity of the gas. Time-dependent hydrodynamic simulations for the gas in the Coma Cluster under two separate evolutionary scenarios are presented. One scenario assumes that the cluster potential is static and that the gas has an initial adiabatic distribution. The second scenario uses an evolving cluster potential. These models along with analytic results show that the thermal conductivity of the gas in the Coma Cluster cannot be less than 0.1 of full Spitzer conductivity. These models also show that high gas conductivity assists rather than hinders the development of radiative cooling in the central regions of clusters.

David, Laurence P.↗
DOE OSTI2018

The Geometrical Structures and Magnetic Properties of Charged Aluminum-Doped Platinum Clusters: Aluminum Occupied High Coordination Site

The most stable states of neutral and charged Pt{sub n}Al (n = 1 − 8) clusters have been performed using DFT methods. All the most stable structures of neutral and charged Pt{sub n}Al clusters can be obtained by substituting a Pt atom with an Al atom except Pt{sub 7}Al and the Al atom occupies the vertex position with lager coordination number. The Pt{sub 5}, Pt{sub 4,6}Al, Pt{sub 3}Al{sup +}, and Pt{sub 6}Al{sup −} clusters have higher local relative stability and can be seen as “magic clusters.” The fragmentation energy is the largest when a Pt atom is bonded with an Al atom. The average magnetic moments of Pt{sub n+ 1} cluster reduce due to the addition of Al atoms. The static polarizability has been studied in this paper.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Atmospheric River Tracking Method Intercomparison Project (ARTMIP): Quantifying Uncertainties in Atmospheric River Climatology

Atmospheric rivers (ARs) are now widely known for their association with high-impact weather events and long-term water supply in many regions. Researchers within the scientific community have developed numerous methods to identify and track of ARs—a necessary step for analyses on gridded data sets, and objective attribution of impacts to ARs. These different methods have been developed to answer specific research questions and hence use different criteria (e.g., geometry, threshold values of key variables, and time dependence). Furthermore, these methods are often employed using different reanalysis data sets, time periods, and regions of interest. The goal of the Atmospheric River Tracking Method Intercomparison Project (ARTMIP) is to understand and quantify uncertainties in AR science that arise due to differences in these methods. This paper presents results for key AR-related metrics based on 20+ different AR identification and tracking methods applied to Modern-Era Retrospective Analysis for Research and Applications Version 2 reanalysis data from January 1980 through June 2017. We show that AR frequency, duration, and seasonality exhibit a wide range of results, while the meridional distribution of these metrics along selected coastal (but not interior) transects are quite similar across methods. Furthermore, methods are grouped into criteria-based clusters, within which the range of results is reduced. AR case studies and an evaluation of individual method deviation from an all-method mean highlight advantages/disadvantages of certain approaches. For example, methods with less (more) restrictive criteria identify more (less) ARs and AR-related impacts. Finally, this paper concludes with a discussion and recommendations for those conducting AR-related research to consider.

Rutz, Jonathan J.↗
DOE OSTI2019

A unified approach to evaluating precipitation frequency estimates with uncertainty quantification: Application to Florida and California watersheds

Although a variety of climate datasets are now available, including observational and model products, there remains a pressing need for the development of a unified, automated and application-focused approach for evaluating and comparing climate extremes within and across these datasets. Precipitation frequency (PF) es- timates for extreme precipitation events are useful decision-relevant quantities among water managers. Our objective and quantitative framework for computing PF estimates of any duration uses known techniques in a novel combination. Our framework consists of three steps: (1) use of a regionalization-based statistical method for precipitation frequency estimation at observed sites; this involves hierarchical clustering (here we used Ward’s method) for delineating homogeneous regions, and regional frequency analysis using L-moments; (2) use of kriging for spatial mapping because of its advantages over other conventional interpolation methods; (3) use of z-scores accounts for estimation uncertainties when comparing PF estimates between datasets. The 24-h PF estimates in the Kissimmee-Southern Florida watershed (flat topography) and the Sacramento-San Joaquin watershed (complex topography) demonstrate the applicability of this approach in regions of any geographical complexity. Our results are shown to be reasonably calibrated using the probability integral transform (PIT) histogram of the best fitted distribution. Our results are compared with that of the NOAA Atlas 14 reports and show that for most of the stations the two estimates are statistically indistinguishable; and, the confidence intervals of our estimates are narrower than those of the NOAA estimates. Our approach is applicable to a variety of datasets and provides a baseline for assessing performance of climate models in historical simulations – a necessary first step towards analyzing future projections.

58 GEOSCIENCES↗
DOE OSTI2018

Electronic Absorption Spectra of Neutral and Charged Silver Molecular Clusters

The structural, energy, and optical properties of charged and neutral molecular clusters (MCs) of silver Ag{sub n} (n = 2–5) have been simulated within the density functional theory (DFT). It has been shown that the electronic absorption spectrum of neutral MCs is shifted toward lower energies compared to the charged ones. The strengths of the oscillators of neutral MCs are mainly larger than the ones of charged MCs. A comparison of the simulation results with the previously obtained experimental ones for glasses with silver MCs has been carried out.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Analysis of spin frustration in an Fe III 7 cluster using a combination of computational, experimental, and magnetostructural correlation methods

The synthesis, structure, and magnetic properties are reported for [Fe 7 O 3 (O 2 C t Bu) 9 (mda) 3 (H 2 O) 3 ] ( 1 ), where mdaH 2 is N -methyldiethanolamine. 1 was prepared from the reaction of [Fe 3 O(O 2 C t Bu) 6 (H 2 O) 3 ](NO 3 ) with mdaH 2 in a 1:~3 ratio in MeCN. The core of 1 consists of a central octahedral Fe III ion held within a non-planar Fe 6 loop by three μ 3 -O 2- and three μ 2 -RO - arms from the three mda 2- chelates. Variable-temperature dc and ac magnetic susceptibility studies revealed dominant antiferromagnetic coupling, leading to a ground state spin of S = 5 / 2 . The ground state was confirmed by a fit of magnetization data collected in the 0.1–7.0 T and 1.8–10.0 K ranges. The four Fe 2 pairwise exchange parameters ( J 1 - J 4 ) were estimated by independent methods: theoretical calculations using either broken symmetry energy differences (-46.3, -16.2, -3.9, and - 28.1 cm -1 , respectively) or Green’s function approximation methods (-41.4, -14.8, -13.2, and - 24.7 cm -1 ), and a magnetostructural correlation (MSC) previously developed for high nuclearity Fe III /O complexes (-39.5, -13.8, -6.7, and - 23.5 cm -1 ). Additionally, the J 1 - J 4 obtained from the MSC and theoretical methods were used with the program PHI to both simulate χ M T vs T as well as to serve as reasonable input values to fit the experimental data (-41.0, -11.4, -5.0, and - 27.3 cm -1 ). Analysis of the J ij led to identification of the spin frustration effects operative and the resultant spin vector alignments at each Fe III ion, thus allowing for the rationalization of the experimental ground state.

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

Probing catalytic activity in defect sites in transition metal oxides and sulfides using cluster models: A combined experimental and theoretical approach

Our research program has combined experimental and computational methods to study a range of cluster models for heterogeneous catalytic materials. The focus of our studies has been transition metal oxide and sulfide clusters in non-traditional oxidation states, and their chemical and physical interactions with water, to model steps in the electrocatalytic or photocatalytic hydrogen evolution reaction (HER). In the closing year of this project, we have also begun to explore addition systems in preparation for future grant proposals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Demonstration of MOOSE-based Griffin reactor physics, code for heterogeneous lead-cooled fast reactor analysis

The MOOSE-based reactor physics code Griffin was assessed on a heterogeneous pin-resolved model of a prototype lead-cooled fast reactor assembly. This model was developed in preparation for future use in MOOSE-based multiphysics calculations for computing hot channel factors. Heterogeneous multigroup cross sections were prepared using the fast reactor multi-group cross section processing code MC{sup 2}-3 using a two-step method. Griffin simulations were performed using the DFEM-SN solver on 576 cores on Argonne's LCRC cluster. Diffusion-based acceleration methods were applied (NDA and CMFD). Reference solutions were generated with continuous energy MCNP and the hybrid MOC/finite element solver PROTEUS-MOC for code-to-code comparison. Space-angle convergence studies were conducted to observe convergence in k-eigenvalue and axial pin power distributions. The fully resolved Griffin calculation was within 68 pcm of the MCNP eigenvalue and exhibited max 1.2% relative error in the axial pin power distribution. Griffin produced nearly identical results to PROTEUS-MOC when using the same 9-group multigroup cross-section set. Griffin demonstrated favorable scaling in wall-clock time and memory usage when using diffusion-based acceleration methods. Griffin is capable of simulating the pin-resolved heterogeneous LFR assembly with good accuracy and performance, and is suitable for future use in coupled high-fidelity hot channel factor simulations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2000

The Sunyaev-Zeldovich Effect in Abell 370

We present interferometric measurements of the Sunyaev-Zeldovich (SZ) effect toward the galaxy cluster Abell 370. These measurements, which directly probe the pressure of the cluster's gas, show the gas distribution to be strongly aspherical, as do the X-ray and gravitational lensing observations. We calculate the cluster's gas mass fraction in two ways. We first compare the gas mass derived from the SZ measurements to the lensing-derived gravitational mass near the critical lensing radius. We also calculate the gas mass fraction from the SZ data by deprojecting the three-dimensional gas density distribution and deriving the total mass under the assumption that the gas is in hydrostatic equilibrium (HSE). We test the assumptions in the HSE method by comparing the total cluster mass implied by the two methods and find that they agree within the errors of the measurement. We discuss the possible system- atic errors in the gas mass fraction measurement and the constraints it places on the matter density parameter, Omega(sub M).

Grego, Laura↗