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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Fatty acid capped, metal oxo clusters as the smallest conceivable nanocrystal prototypes

Metal oxo clusters of the type M 6 O 4 (OH) 4 (OOCR) 12 (M = Zr or Hf) are valuable building blocks for materials science. Here, we synthesize a series of zirconium and hafnium oxo clusters with ligands that are typically used to stabilize oxide nanocrystals (fatty acids with long and/or branched chains). The fatty acid capped oxo clusters have a high solubility but do not crystallize, precluding traditional purification and single-crystal XRD analysis. We thus develop alternative purification strategies and we use X-ray total scattering and Pair Distribution Function (PDF) analysis as our main method to elucidate the structure of the cluster core. We identify the correct structure from a series of possible clusters (Zr3, Zr4, Zr6, Zr12, Zr10, and Zr26). Excellent refinements are only obtained when the ligands are part of the structure model. Further evidence for the cluster composition is provided by nuclear magnetic resonance (NMR), infrared spectroscopy (FTIR), thermogravimetry analysis (TGA), and mass spectrometry (MS). We find that hydrogen bonded carboxylic acid is an intrinsic part of the oxo cluster. Using our analytical tools, we elucidate the conversion from a Zr6 monomer to a Zr12 dimer (and vice versa), induced by carboxylate ligand exchange. Finally, we compare the catalytic performance of Zr12-oleate clusters with oleate capped, 5.5 nm zirconium oxide nanocrystals in the esterification of oleic acid with ethanol. The oxo clusters present a five times higher reaction rate, due to their higher surface area. Since the oxo clusters are the lower limit of downscaling oxide nanocrystals, we present them as appealing catalytic materials, and as atomically precise model systems. In addition, the lessons learned regarding PDF analysis are applicable to other areas of cluster science as well, from semiconductor and metal clusters, to polyoxometalates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

In this paper, we present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consistent with known results, is systematically demonstrated. Our new SCC-DFTB parametrization enables computationally inexpensive and accurate modeling of Pt–Ru clusters that are among the best-performing catalysts in numerous energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2012

AN EMPIRICAL MEASURE OF THE RATE OF WHITE DWARF COOLING IN 47 TUCANAE

We present an empirical determination of the white dwarf cooling sequence in the globular cluster 47 Tucanae. Using spectral models, we determine temperatures for 887 objects from Wide Field Camera 3 data, as well as 292 objects from data taken with the Advanced Camera for Surveys. We make the assumption that the rate of white dwarf formation in the cluster is constant. Stellar evolution models are then used to determine the rate at which objects are leaving the main sequence, which must be the same as the rate at which objects are arriving on the white dwarf sequence in our field. The result is an empirically derived relation between temperature (T {sub eff}) and time (t) on the white dwarf cooling sequence. Comparing this result to theoretical cooling models, we find general agreement with the expected slopes between 20,000 K and 30,000 K and between 6000 K and 20,000 K, but the transition to the Mestel cooling rate of T {sub eff}{proportional_to}t {sup -0.4} is found to occur at hotter temperatures, and more abruptly than is predicted by any of these models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1979

HEAO-1 - Low energy X-ray observations of clusters of galaxies

Results are reported for HEAO 1 low-energy X-ray observations of the Perseus and Virgo clusters of galaxies. The best-fit spectrum for the Perseus cluster indicates thermal bremsstrahlung from a plasma at a temperature of 20 + or - 10 million K, with an absorbing hydrogen column of 2 + or - 1 x 10 to the 21st per sq cm. The best-fit thermal-bremsstrahlung model for the Virgo cluster is obtained for a line centered at 1.15 keV, which is the expected position of the iron line complex at a temperature of 40 million K. An iron abundance of 3.1 (+7, -2.3) x 10 to the -5th relative to hydrogen is determined. This abundance is shown to be within a factor of about 3 of the 'cosmic' value.

Lea, S. M.↗
DOE OSTI2017

THE FORMATION OF SECONDARY STELLAR GENERATIONS IN MASSIVE YOUNG STAR CLUSTERS FROM RAPIDLY COOLING SHOCKED STELLAR WINDS

We study a model of rapidly cooling shocked stellar winds in young massive clusters and estimate the circumstances under which secondary star formation, out of the reinserted winds from a first stellar generation (1G), is possible. We have used two implementations of the model: a highly idealized, computationally inexpensive, spherically symmetric semi-analytic model, and a complex, three-dimensional radiation-hydrodynamic, simulation; they are in a good mutual agreement. The results confirm our previous findings that, in a cluster with 1G mass 10{sup 7} M {sub ⊙} and half-mass–radius 2.38 pc, the shocked stellar winds become thermally unstable, collapse into dense gaseous structures that partially accumulate inside the cluster, self-shield against ionizing stellar radiation, and form the second generation (2G) of stars. We have used the semi-analytic model to explore a subset of the parameter space covering a wide range of the observationally poorly constrained parameters: the heating efficiency, η {sub he}, and the mass loading, η {sub ml}. The results show that the fraction of the 1G stellar winds accumulating inside the cluster can be larger than 50% if η {sub he} ≲ 10%, which is suggested by the observations. Furthermore, for low η {sub he}, the model provides a self-consistent mechanism predicting 2G stars forming only in the central zones of the cluster. Finally, we have calculated the accumulated warm gas emission in the H30 α recombination line, analyzed its velocity profile, and estimated its intensity for super star clusters in interacting galaxies NGC4038/9 (Antennae) showing that the warm gas should be detectable with ALMA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Forecasting the potential of weak lensing magnification to enhance LSST large-scale structure analyses

ABSTRACT Recent works have shown that weak lensing magnification must be included in upcoming large-scale structure analyses, such as for the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST), to avoid biasing the cosmological results. In this work, we investigate whether including magnification has a positive impact on the precision of the cosmological constraints, as well as being necessary to avoid bias. We forecast this using an LSST mock catalogue and a halo model to calculate the galaxy power spectra. We find that including magnification has little effect on the precision of the cosmological parameter constraints for an LSST galaxy clustering analysis, where the halo model parameters are additionally constrained by the galaxy luminosity function. In particular, we find that for the LSST gold sample (i < 25.3) including weak lensing magnification only improves the galaxy clustering constraint on Ωm by a factor of 1.03, and when using a very deep LSST mock sample (i < 26.5) by a factor of 1.3. Since magnification predominantly contributes to the clustering measurement and provides similar information to that of cosmic shear, this improvement would be reduced for a combined galaxy clustering and shear analysis. We also confirm that not modelling weak lensing magnification will catastrophically bias the cosmological results from LSST. Magnification must therefore be included in LSST large-scale structure analyses even though it does not significantly enhance the precision of the cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Extensions to models of the galaxy–halo connection

ABSTRACT We explore two widely used empirical models for the galaxy–halo connection, subhalo abundance matching (SHAM) and the halo occupation distribution (HOD), and compare them with the hydrodynamical simulation IllustrisTNG (TNG) for multiple statistics quantifying the galaxy distribution at $n_{\rm gal}\approx 1.3\times 10^{-3}\, ({\rm Mpc}\,h^{-1})^{-3}$. We observe that in their most straightforward implementations, both models fail to reproduce the two-point clustering measured in TNG. We find that SHAM models that use the relaxation velocity, Vrelax, and the peak velocity, Vpeak, perform best, and match the clustering reasonably well, although neither captures adequately the one-halo clustering. Splitting the total sample into sub-populations, we discover that SHAM overpredicts the clustering of high-mass, blue, star-forming, and late-forming galaxies and underpredicts that of low-mass, red, quiescent, and early-forming galaxies. We also study various baryonic effects, finding that subhaloes in the dark-matter-only simulation have consistently higher values of their SHAM-proxy properties than their full-physics counterparts. We then consider a 2D implementation of the HOD model augmented with a secondary parameter (environment, velocity anisotropy, σ2Rhalf-mass, and total potential) tuned so as to match the two-point clustering of the IllustrisTNG galaxies on large scales. We analyse these galaxy populations adopting alternative statistical tools such as galaxy–galaxy lensing, void–galaxy cross-correlations, and cumulants of the density field, finding that the hydrodynamical galaxy distribution disfavours σ2Rhalf-mass and the total potential as secondary parameters, while the environment and velocity anisotropy samples are consistent with full physics across all statistical probes examined. Our results demonstrate the power of examining multiple statistics for determining the secondary parameters that are vital for understanding the galaxy–halo connection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Atomically Precise Single-Site Catalysts via Exsolution in a Polyoxometalate–Metal–Organic-Framework Architecture

Single-site catalysts (SSCs) achieve a high catalytic performance through atomically dispersed active sites. A challenge facing the development of SSCs is aggregation of active catalytic species. Reducing the loading of these sites to very low levels is a common strategy to mitigate aggregation and sintering; however, this limits the tools that can be used to characterize the SSCs. Here we report a sintering-resistant SSC with high loading that is achieved by incorporating Anderson–Evans polyoxometalate clusters (POMs, MMo 6 O 24 , M = Rh/Pt) within NU-1000, a Zr-based metal–organic framework (MOF). The dual confinement provided by isolating the active site within the POM, then isolating the POMs within the MOF, facilitates the formation of isolated noble metal sites with low coordination numbers via exsolution from the POM during activation. The high loading (up to 3.2 wt %) that can be achieved without sintering allowed the local structure transformation in the POM cluster and the surrounding MOF to be evaluated using in situ X-ray scattering with pair distribution function (PDF) analysis. Notably, the Rh/Pt···Mo distance in the active catalyst is shorter than the M···M bond lengths in the respective bulk metals. Furthermore, models of the active cluster structure were identified based on the PDF data with complementary computation and X-ray absorption spectroscopy analysis.

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

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗
DOE OSTI2022

Lockdown impacts on residential electricity demand in India: A data-driven and non-intrusive load monitoring study using Gaussian mixture models

This study evaluates the effect of complete nationwide lockdown in 2020 on residential electricity demand across 13 Indian cities and the role of digitalisation using a public smart meter dataset. We undertake a data-driven approach to explore the energy impacts of work-from-home norms across five dwelling typologies. Our methodology includes climate correction, dimensionality reduction and machine learning-based clustering using Gaussian Mixture Models of daily load curves. Results show that during the lockdown, maximum daily peak demand increased by 150-200% as compared to 2018 and 2019 levels for one room-units (RM1), one bedroom-units (BR1) and two bedroom-units (BR2) which are typical for low- and middle-income families. While the upper-middle- and higher-income dwelling units (i.e., three (3BR) and more-than-three bedroom-units (M3BR)) saw night-time demand rise by almost 44% in 2020, as compared to 2018 and 2019 levels. Our results also showed that new peak demand emerged for the lockdown period for RM1, BR1 and BR2 dwelling typologies. We found that the lack of supporting socioeconomic and climatic data can restrict a comprehensive analysis of demand shocks using similar public datasets, which informed policy implications for India's digitalisation. We further emphasised improving the data quality and reliability for effective data-centric policymaking.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ~2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

We record local optical field images of silver nanocubes (75 nm) using tip-enhanced Raman (TER) spectral imaging. The images that we observe are consistent with several recent reports from our group, but here, we demonstrate sub-2 nm spatial resolution in local optical field nanoimaging under ambient laboratory conditions. This is achieved by scanning the substrate (nanocube on Si) relative to a 4-thiobenzonitrile (TBN)-functionalized Ag-coated TER probe. The spatial resolution that we obtain necessitates that only a few molecules govern the recorded optical response; molecular orientation becomes an important consideration in such measurements. We model the orientation through geometry optimization of a TBN molecule chemisorbed onto an Ag79 cluster (sphere with a ~1 nm diameter). Using the computed orientation of the cluster-bound molecule, we then model the optical response using formalism that accounts for the orientation of the molecule relative to vector components of the local optical fields. We find optimal agreement between experiment and theory. In effect, this work reveals the parallels between single-molecule Raman scattering and high-spatial-resolution TER spectroscopy, even when the images themselves cannot be used to visualize a single molecule in real space.

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

DISCOVERY OF A LARGE NUMBER OF CANDIDATE PROTOCLUSTERS TRACED BY ∼15 Mpc-SCALE GALAXY OVERDENSITIES IN COSMOS

To demonstrate the feasibility of studying the epoch of massive galaxy cluster formation in a more systematic manner using current and future galaxy surveys, we report the discovery of a large sample of protocluster candidates in the 1.62 deg{sup 2} COSMOS/UltraVISTA field traced by optical/infrared selected galaxies using photometric redshifts. By comparing properly smoothed three-dimensional galaxy density maps of the observations and a set of matched simulations incorporating the dominant observational effects (galaxy selection and photometric redshift uncertainties), we first confirm that the observed ∼15 comoving Mpc-scale galaxy clustering is consistent with ΛCDM models. Using further the relation between high-z overdensity and the present day cluster mass calibrated in these matched simulations, we found 36 candidate structures at 1.6 < z < 3.1, showing overdensities consistent with the progenitors of M{sub z} {sub =} {sub 0} ∼ 10{sup 15} M {sub ☉} clusters. Taking into account the significant upward scattering of lower mass structures, the probabilities for the candidates to have at least M{sub z=} {sub 0} ∼ 10{sup 14} M {sub ☉} are ∼70%. For each structure, about 15%-40% of photometric galaxy candidates are expected to be true protocluster members that will merge into a cluster-scale halo by z = 0. With solely photometric redshifts, we successfully rediscover two spectroscopically confirmed structures in this field, suggesting that our algorithm is robust. This work generates a large sample of uniformly selected protocluster candidates, providing rich targets for spectroscopic follow-up and subsequent studies of cluster formation. Meanwhile, it demonstrates the potential for probing early cluster formation with upcoming redshift surveys such as the Hobby-Eberly Telescope Dark Energy Experiment and the Subaru Prime Focus Spectrograph survey.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system

A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.

Sanchez, J. M.↗
DOE OSTI2023

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Qualitative mechanism models and the rationalization of procedures

A qualitative, cluster-based approach to the representation of hydraulic systems is described and its potential for generating and explaining procedures is demonstrated. Many ideas are formalized and implemented as part of an interactive, computer-based system. The system allows for designing, displaying, and reasoning about hydraulic systems. The interactive system has an interface consisting of three windows: a design/control window, a cluster window, and a diagnosis/plan window. A qualitative mechanism model for the ORS (Orbital Refueling System) is presented to coordinate with ongoing research on this system being conducted at NASA Ames Research Center.

Farley, Arthur M.↗
NASA NTRS1993

Clustering of galaxies near damped Lyman-alpha systems with (z) = 2.6

The galaxy two-point correlation function, xi, at (z) = 2.6 is determined by comparing the number of Ly-alpha-emitting galaxies in narrowband CCD fields selected for the presence of damped L-alpha absorption to their number in randomly selected control fields. Comparisons between the presented determination of (xi), a density-weighted volume average of xi, and model predictions for (xi) at large redshifts show that models in which the clustering pattern is fixed in proper coordinates are highly unlikely, while better agreement is obtained if the clustering pattern is fixed in comoving coordinates. Therefore, clustering of Ly-alpha-emitting galaxies around damped Ly-alpha systems at large redshifts is strong. It is concluded that the faint blue galaxies are drawn from a parent population different from normal galaxies, the presumed offspring of damped Ly-alpha systems.

Wolfe, A. M↗
DOE OSTI2016

BLACK HOLE MERGERS AND BLUE STRAGGLERS FROM HIERARCHICAL TRIPLES FORMED IN GLOBULAR CLUSTERS

Hierarchical triple-star systems are expected to form frequently via close binary–binary encounters in the dense cores of globular clusters (GCs). In a sufficiently inclined triple, gravitational interactions between the inner and outer binary can cause large-amplitude oscillations in the eccentricity of the inner orbit (“Lidov–Kozai (LK) cycles”), which can lead to a collision and merger of the two inner components. In this paper we use Monte Carlo models of dense star clusters to identify all triple systems formed dynamically and we compute their evolution using a highly accurate three-body integrator which incorporates relativistic and tidal effects. We find that a large fraction of these triples evolve through a non-secular dynamical phase which can drive the inner binary to higher eccentricities than predicted by the standard secular perturbation theory (even including octupole-order terms). We place constraints on the importance of LK-induced mergers for producing: (i) gravitational wave sources detectable by Advanced LIGO (aLIGO), for triples with an inner pair of stellar black holes (BHs); and (ii) blue straggler stars, for triples with main-sequence-star components. We find a realistic aLIGO detection rate of BH mergers due to the LK mechanism of ∼1 yr{sup −1}, with about 20% of these having a finite eccentricity when they first chirp into the aLIGO frequency band. While rare, these events are likely to dominate among eccentric compact object inspirals that are potentially detectable by aLIGO. For blue stragglers, we find that the LK mechanism can contribute up to ∼10% of their total numbers in GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Average structure and local configuration of excess oxygen in UO2+x

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO2+x. Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO2+x involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO2+x.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗