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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reducing model error using optimized galaxy selection: weak lensing cluster mass estimation

Galaxy clusters are one of the most powerful probes to study extensions of General Relativity and the Standard Cosmological Model. Upcoming surveys like the Vera Rubin Observatory’s Legacy Survey of Space and Time are expected to revolutionise the field, by enabling the analysis of cluster samples of unprecedented size and quality. To reach this era of high-precision cluster cosmology, the mitigation of sources of systematic error is crucial. A particularly important challenge is bias in cluster mass measurements induced by the mismodelling of photometric redshift estimates of source galaxies. This work proposes a method to optimise the source sample selection in cluster weak lensing analyses drawn from wide-field survey lensing catalogs to reduce the bias on reconstructed cluster masses. We use a combinatorial optimisation scheme and methods from variational inference to select galaxies in latent space to produce a probabilistic galaxy source sample catalog for highly accurate cluster mass estimation. We show that our method reduces the critical surface mass density Σ crit relative modelling bias on the 60-70% level, while maintaining up to 90% of galaxies. We highlight that our methodology has applications beyond cluster mass estimation as an approach to jointly combine galaxy selection and model inference under sources of systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Brightest cluster galaxies trace weak lensing mass bias and halo triaxiality in the three hundred project

Galaxy clusters have a triaxial matter distribution. The weak-lensing signal, an important part in cosmological studies, measures the projected mass of all matter along the line of sight, and therefore changes with the orientation of the cluster. Studies suggest that the shape of the brightest cluster galaxy (BCG) in the centre of the cluster traces the underlying halo shape, enabling a method to account for projection effects. We use 324 simulated clusters at four redshifts between 0.1 and 0.6 from ‘The Three Hundred Project’ to quantify correlations between the orientation and shape of the BCG and the halo. We find that haloes and their embedded BCGs are aligned, with an average ~20 degree angle between their major axes. The bias in weak lensing cluster mass estimates correlates with the orientation of both the halo and the BCG. Mimicking observations, we compute the projected shape of the BCG, as a measure of the BCG orientation, and find that it is most strongly correlated to the weak-lensing mass for relaxed clusters. We also test a 2D cluster relaxation proxy measured from BCG mass isocontours. The concentration of stellar mass in the projected BCG core compared to the total stellar mass provides an alternative proxy for the BCG orientation. We find that the concentration does not correlate to the weak-lensing mass bias, but does correlate with the true halo mass. Here, these results indicate that the BCG shape and orientation for large samples of relaxed clusters can provide information to improve weak-lensing mass estimates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Redshift inference from the combination of galaxy colours and clustering in a hierarchical Bayesian model

Powerful current and future cosmological constraints using high-precision measurements of the large-scale structure of galaxies and its weak gravitational lensing effects rely on accurate characterization of the redshift distributions of the galaxy samples using only broad-band imaging. In this paper, we present a framework for constraining both the redshift probability distributions of galaxy populations and the redshifts of their individual members. We use a hierarchical Bayesian model (HBM) which provides full posterior distributions on those redshift probability distributions, and, for the first time, we show how to combine survey photometry of single galaxies and the information contained in the galaxy clustering against a well-characterized tracer population in a robust way. One critical approximation turns the HBM into a system amenable to efficient Gibbs sampling. We show that in the absence of photometric information, this method reduces to commonly used clustering redshift estimators. Using a simple model system, we show how the incorporation of clustering information with photo-$z$’s tightens redshift posteriors, and can overcome biases or gaps in the coverage of a spectroscopic prior. The method enables the full propagation of redshift uncertainties into cosmological analyses, and uses all the information at hand to reduce those uncertainties and associated potential biases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Binary INformation from Open Clusters Using SEDs (BINOCS) Project: Reliable Photometric Mass Determinations of Binary Star Systems in Clusters

We introduce a new binary detection technique, Binary INformation from Open Clusters using SEDs (binocs), which we show is able to determine reliable stellar multiplicity and masses over a much larger mass range than current approaches. This new technique determines accurate component masses of binary and single systems of the open clusters’ main sequence by comparing observed magnitudes from multiple photometric filters to synthetic star spectral energy distributions (SEDs), allowing us to systematically probe the binary population for low-mass stars in clusters for eight well-studied open clusters. We provide new deep, infrared photometric catalogs (1.2–8.0 μm) for the key open clusters NGC 1960 (M36), NGC 2099 (M37), NGC 2420, and NGC 2682 (M67), using observations from NOAO/NEWFIRM and Spitzer/IRAC. Using these deep multiwavelength catalogs, the binocs method is applied to these clusters to determine accurate component masses for unresolved cluster binaries. We explore binary fractions as a function of cluster age, Galactic location, and metallicity.

47 OTHER INSTRUMENTATION↗
NASA NTRS1985

Technical support for creating an artificial intelligence system for feature extraction and experimental design

Techniques for classifying objects into groups or clases go under many different names including, most commonly, cluster analysis. Mathematically, the general problem is to find a best mapping of objects into an index set consisting of class identifiers. When an a priori grouping of objects exists, the process of deriving the classification rules from samples of classified objects is known as discrimination. When such rules are applied to objects of unknown class, the process is denoted classification. The specific problem addressed involves the group classification of a set of objects that are each associated with a series of measurements (ratio, interval, ordinal, or nominal levels of measurement). Each measurement produces one variable in a multidimensional variable space. Cluster analysis techniques are reviewed and methods for incuding geographic location, distance measures, and spatial pattern (distribution) as parameters in clustering are examined. For the case of patterning, measures of spatial autocorrelation are discussed in terms of the kind of data (nominal, ordinal, or interval scaled) to which they may be applied.

Glick, B. J.↗
DOE OSTI2018

The Global Optimization of Pt{sub 13} Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique

The high-temperature first-principle molecular dynamics method used to obtain the low energy configurations of clusters [L. L. Wang and D. D. Johnson, PRB 75, 235405 (2007)] is extended to a considerably large temperature range by combination with the quenching technique. Our results show that there are strong correlations between the possibilities for obtaining the ground-state structure and the temperatures. Larger possibilities can be obtained at relatively low temperatures (as corresponds to the pre-melting temperature range). Details of the structural correlation with the temperature are investigated by taking the Pt{sub 13} cluster as an example, which suggests a quite efficient method to obtain the lowest-energy geometries of metal clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Low-rank factorization of electron integral tensors and its application in electronic structure theory

In this letter, we introduce the reverse Cuthill-McKee (RCM) algorithm, which is often used for the bandwidth reduction of sparse tensors, to transform the two-electron integral tensors to their block diagonal forms. By further applying the pivoted Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates the low-rank factorization of the high-dimensional tensor contractions that are usually encountered in post-Hartree-Fock calculations. In this letter, we discuss the second-order Møller-Plesset (MP2) method and linear coupled- cluster model with doubles (L-CCD) as two simple examples to demonstrate the efficiency of the RCM-CD technique in representing two-electron integrals in a compact form.

electronic structure theory↗
DOE OSTI2014

New asteroseismic scaling relations based on the Hayashi track relation applied to red giant branch stars in NGC 6791 and NGC 6819

Stellar mass M, radius R, and gravity g are important basic parameters in stellar physics. Accurate values for these parameters can be obtained from the gravitational interaction between stars in multiple systems or from asteroseismology. Stars in a cluster are thought to be formed coevally from the same interstellar cloud of gas and dust. The cluster members are therefore expected to have some properties in common. These common properties strengthen our ability to constrain stellar models and asteroseismically derived M, R, and g when tested against an ensemble of cluster stars. Here we derive new scaling relations based on a relation for stars on the Hayashi track (√(T{sub eff})∼g{sup p}R{sup q}) to determine the masses and metallicities of red giant branch stars in open clusters NGC 6791 and NGC 6819 from the global oscillation parameters Δν (the large frequency separation) and ν{sub max} (frequency of maximum oscillation power). The Δν and ν{sub max} values are derived from Kepler observations. From the analysis of these new relations we derive: (1) direct observational evidence that the masses of red giant branch stars in a cluster are the same within their uncertainties, (2) new methods to derive M and z of the cluster in a self-consistent way from Δν and ν{sub max}, with lower intrinsic uncertainties, and (3) the mass dependence in the Δν - ν{sub max} relation for red giant branch stars.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Methods for roof-top mini-arrays

To test the idea of the Linsley effect mini array for the study of giant air showers, it is desirable to have a trigger that exploits the effect itself. In addition to the trigger, it is necessary to have a method for measuring the relative arrival times of the particle swarm selected by the trigger. Since the idea of mini arrays is likely to appeal to small research groups, it is desirable to try to design relatively simple and inexpensive methods, and methods that utilize existing detectors. Clusters of small detectors have been designed for operation in the local particle density realm where the probability of or = 2 particles per detector is small. Consequently, this method can discriminate pulses from each detector and thenceforth deal mainly with logic pulses.

Hazen, W. E.↗
NASA NTRS2005

Near-Field Acoustical Characterization of Clustered Rocket Engines

This paper presents an approach for the prediction and characterization of the near-field acoustic levels from closely-spaced clustered rocket engines. The calculations are based on the method proposed by Eldred, wherein the flowfield from the clustered rockets is divided into two zones. Zone 1 contains the isolated nozzles which produce noise independently, and extends up to a distance where the individual flows completely mix to form an equivalent single nozzle flow. Zone 2 is occupied by the single mixed stream starting from the station where the jets merge. The acoustic fields from the two zones are computed separately on the basis of the NASA-SP method of Eldred developed for a single equivalent nozzle. A summation of the spectra for the two zones yields the total effective sound pressure level for the clustered engines. Under certain conditions of nozzle spacing and flow parameters, the combined sound pressure level spectrum for the clustered nozzles displays a double peak. Test cases are presented here to demonstrate the importance of hydrodynamic interactions responsible for the double peak in the sound spectrum in the case of clustered rocket nozzles, and the role of ground reflections in the case of non-interfering jets. A graphics interface (Rocket Acoustic Prediction Tool) has been developed to take into account the effects of clustered nozzles and ground reflections.

Kandula, Max↗
DOE OSTI2021

Safety and effectiveness of a non-electric infant warmer for hypothermia in Rwanda: A cluster-randomized stepped-wedge trial

Background: Neonatal hypothermia is a common source of morbidity and mortality in low resource settings. We developed the Dream Warmer, a low cost, re-usable non-electric infant warmer to prevent and treat hypothermia. Methods: We conducted a cluster-randomized stepped-wedge trial. The primary aim was to assess the effect on overall euthermia rates of introducing the warmer compared to standard of care in rural Rwandan hospitals. The secondary aims were to assess effects of warmer introduction on mortality, as well as the safety and feasibility of the warmer. Ten district hospitals participated in the study from November 19th 2019 to July 15th 2020. Patients were eligible to use the warmer if they were 1) hypothermic (temp < 36·5 °C) or 2) or at risk of hypothermia (weight < 2·5 kg or estimated post menstrual age < 35 weeks) when Kangaroo Mother Care was not available. An encounter was defined as the data from an individual infant on a single day. Trial of a Non Electric Infant Warmer for Prevention and Treatment of Hypothermia in Rwanda [NCT03890211]. Findings: Over the study period, 3179 patients were enrolled across the ten neonatal wards, yielding 12,748 encounters; 464 unique infants used the warmer 892 times, 79% eligible due to hypothermia. Because of limited study nurse resources, the warmer was used in only 18% of eligible encounters. Despite this low rate of warmer use, the rate of euthermia rose from 51% (95% CI 50–52%) of encounters pre-intervention to 67% (66–68%) post-intervention; p < 0·0001. Among the encounters in which the warmer was used, only 11% (9–13%) remained hypothermic. While mortality rates pre- and post-intervention did not change, mortality rate among those who used the warmer was significantly lower than among those who did not (0·9% vs 2·8%, p = 0·01). Use of the warmer did not affect hyperthermia rates. There were no safety concerns or instances of incorrect warmer use. Interpretation: Introduction of the warmer increased rates of euthermia with no associated safety concerns.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Evolution of short- and medium-range order in the melt-quenching amorphization of Ge 2 Sb 2 Te 5

Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g.,Ge 2 Sb 2 Te 5 or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. Here, we explore the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell and enables us to explore the changes of cluster structures in a larger scale. The results reveal that low-coordinated octahedral clusters tend to become high-coordinated ones, and Ge-centered octahedral structures change to tetrahedrons whereas Sb-centered tetrahedrons transform to octahedral structures during the amorphization process. Interestingly, tetrahedrons show aggregation in liquid and supercooled liquid in contrast to 6-fold octahedrons which present notable aggregation in amorphous GST. Furthermore, our study showed that wrong bonds (Ge–Ge, Sb–Sb, Ge–Sb and Te–Te bonds) can promote the formation of large rings, and irreducible rings tend to separate into smaller and larger rings as the temperature is decreased. Our conclusions provide useful insights into the formation process and the structure of amorphous GST, which is valuable for facilitating the application of phase change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra

The geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer, whereas that of the neutral cluster was computed to be the {sup 2}A{sub 1} of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi{sub 3}{sup −} cluster were interpreted by the one- and two-electron detachments from the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer. The Franck-Condon factor simulation results show that the first broad band starting at 1.78 eV in the spectra comprises several vibrational progression peaks of two totally symmetric modes with the corresponding frequencies of 296 and 354 cm{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the Landscape of Distributed Graph Clustering on Leadership Supercomputers

The rapid growth of large-scale datasets in fields like biology and social networks has driven the need for advanced graph analytics techniques. Community detection, a fundamental task in graph analytics, identifies closely connected groups of nodes within a network, providing valuable insights across various disciplines. This study focuses on two classic community detection methods, the Louvain algorithm and Markov Clustering (MCL), and evaluates the performance of two prominent distributed community detection algorithms: HiPDPL-GPU, our prior implementation, and HipMCL. We conduct experiments on GPU-accelerated heterogeneous HPC systems, Summit and Frontier, to assess their performance under varying conditions. Our objective is to identify the strengths and weaknesses of these algorithms in terms of scalability, and quality of solutions. We evaluate these algorithms on a diverse set of 70+ networks spanning 13 domains, with sizes ranging up to 4.2 billion edges. Our results demonstrate that HiPDPL-GPU consistently outperforms HipMCL, especially for large-scale networks. HiPDPL-GPU achieves significantly faster runtimes (47x to 1439x), higher modularity scores, and improved scalability. These findings highlight HiPDPL-GPU as a promising solution for efficient and effective large-scale graph analytics in diverse application domains, and provide insights into the feasibility of using MCL-based approaches for certain application domains.

Community detection, graph algorithms↗
DOE OSTI2020

Three-Dimensional Patterning of Nanoparticles by Molecular Stamping

Directing the formation of nanoscale architectures from nanoparticles is one of the key challenges in designing nanomaterials with prescribed functions. Atomic systems, given their ability to form molecules and crystals via directional chemical bonds, provide an inspiration for establishing approaches where nanoparticles with designed anisotropic binding modalities can be assembled into nanoscale architectures. However, fabricating such nanoparticles has been challenging due to their small dimensions and limited ways for site-specific control of their surface. To this end, we present a Molecular Stamping (MOST) approach to pattern DNA-coated nanoparticles with molecules at the predefined positions on a nanoparticle surface. This patterning is realized by use of a rigid and coordinative DNA frame as a molecular stamping apparatus (MOST App). The MOST App transfers multiple types of molecular “inks”, DNA sequences, onto nanoparticle surface and fixes these molecular inks into place to form a designed pattern. After a nanoparticle release from MOST App, it possesses single-molecule patches that can provide anisotropic bonds with distinctive affinities. We further use these stamped nanoparticles to assemble prescribed clusters, whose structure is determined by the locations of patches. Using electron microscopy and tomographic methods, we investigate the efficiency of cluster formation and the resulting spatial arrangements of nanoparticles. The presented approach provides a single-molecule and spatiallydetermined control over nanoparticle functionalization for creating nanoparticles with designed placement of different molecules and for realizing a rational fabrication of nanomaterial architectures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Causal interaction in high frequency turbulence at the biosphere–atmosphere interface: Structural behavior

High-frequency (e.g., 10 Hz) eddy covariance measurements are typically used to estimate fluxes at the land–atmosphere interface at timescales of 15–60 min. These multivariate data contain information about the interdependency at high frequency between the interacting variables such as wind, humidity, temperature, and CO 2⁠ . We use data at 10 Hz from an eddy covariance instrument located at 25 m above agricultural land in the Midwestern US, which offers an opportunity to move beyond the traditional spectral analyses to explore causal dependency among variables. In this study, we quantify the structure of inter-dependencies of interacting variables at high frequency represented by a directed acyclic graph (DAG). We compare DAGs to investigate changes in structural differences in causal interactions. We then apply a distance-based classification and -means clustering approach to identify the evolution of the causal structure represented by a DAG. Our method selects an unbiased number of clusters of similar structures and characterizes the similarities and differences between them. We explore a range of dynamic behavior using data from a clear sky day and during a solar eclipse in 2017. Our results show well-defined clusters of similar causal dependencies as the system evolves. Furthermore, our approach provides a methodological framework to understand how causal dependence in turbulence manifests in high-frequency data when represented through a DAG.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

IR Laser Control of the Clustering of CF{sub 3}Br Molecules during the Gas-Dynamic Expansion of a CF{sub 3}Br/Ar Mixture: Bromine Isotope Selectivity

The infrared (IR) laser radiation control of the clustering of CF3Br molecules during the gas-dynamic expansion of a CF{sub 3}Br/Ar mixture at the exit from a nozzle is investigated. Prominence is given to studying the possibility of bromine-isotope-selective suppression of the clustering of CF{sub 3}Br molecules due to their resonance vibrational excitation in the gas-dynamic expansion zone near the nozzle. A continuous CO{sub 2} laser is used in experiments to excite molecules and clusters in a beam, and a quadrupole mass spectrometer is used to detect them. The experimental setup and the experimental technique are described. The dependences of the efficiency of molecule clustering suppression on the exciting laser radiation parameters, the gas parameters (composition, pressure) above the nozzle, and the distance from the nozzle exit section to a molecule irradiation zone are obtained. Bromine-isotope-selective suppression of molecule clustering is shown to occur at the exit from the nozzle due to the resonance vibrational excitation of gas-dynamically cooled CF{sub 3}Br molecules. When CF{sub 3}Br/Ar mixtures are used at pressure ratios p(CF{sub 3}Br): p(Ar) = 1: 10 and 1: 30, the enrichment of a cluster beam by bromine isotopes are K{sub enr}({sup 81}Br) ≈ 1.18 ± 0.09 and 1.12 ± 0.07 during the 9R(30) laser line (1084.635 cm{sup –1}) irradiation of a jet. The clustering suppression selectivity is α ≈ 1.18 when the mixture at the pressure ratio p(CF{sub 3}Br): p(Ar) = 1: 10 is used. These results suggest that the proposed method can selectively control the clustering of the molecules containing the heavy element isotopes that have a small isotope shift in IR absorption spectra (OsO{sub 4}, WF{sub 6}, UF{sub 6}).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗