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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fundamental Interactions of Bimetallic Cu x Pd y ( x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO 2 Adsorption and Dissociation

The tungsten carbide α-WC(0001) surface, an active system for the activation of H 2 and important hydrogenation processes involving unsaturated hydrocarbons, can serve as a support of bimetallic clusters to produce materials with unique catalytic properties, opening routes for a wide range of technical applications. In particular, Cu x Pd y clusters are of particular interest because they combine metals with different properties. A stochastic method was applied to obtain the geometry of Cu x Pd y (x + y = 4) bare clusters, evaluating thousands of possibilities to obtain stable structures, yielding one isomer for Cu 4 , Cu 2 Pd 2 , Cu 1 Pd 3 , and Pd 4 and two isomers for Cu 3 Pd 1 . These clusters were supported on C and W terminations of the tungsten carbide (0001) surface, exploring all of the binding possibilities. The adsorption energies on the C and W terminations are in the ranges from −2.51 to −3.02 eV and from −2.26 to −3.30 eV, respectively. The strongest and weakest binding was seen for monometallic Cu 4 and Pd 4 clusters on both C and W terminations, while the Cu-Pd bimetallics have intermediate adsorption energies but lack a clear trend in terms of composition. The location of Cu x Pd y clusters over the (0001) surface induces a decrease in the work function relative to the pristine surface, while the cluster-surface Bader charge transfer and variations in the partial density of states point to changes in the electronic structure of the carbide atoms upon binding of the metallic clusters. The d-band center of the Cu x Pd y deposited on WC(0001) indicates an intermediate reactivity among Cu(111) and Pd(111) surfaces, modulating the reactivity with small numbers of Cu and Pd atoms, i.e., atom economy in catalyst design. The likelihood of existence of the most stable Cu x Pd y (x + y = 4) clusters in the temperature range of 298-400 K is 100%. The composite Cu x Pd y /α-WC(0001) (x + y = 4), is a nontrivial system since 22 isomers are needed to completely describe its structural properties. Among the isomers, seven structures are necessary to represent Cu 3 Pd 1 /α-WC(0001), five for Pd 4 /α-WC(0001), two for Cu 4 /α-WC(0001), and four for Cu 2 Pd 2 /α-WC(0001) and Cu 1 Pd 3 /α-WC(0001). The large number of cluster isomers supported on the tungsten carbide surface opens the door for several applications in the heterogeneous catalysis of the Cu x Pd y /α-WC(0001) composite, with the possibility of modulating the geometric, electronic, and chemical properties according to a desired application. Test studies for the adsorption of CO 2 indicate that the Cu x Pd y /α-WC(0001) composites are highly active for the adsorption and decomposition of the molecule, with bimetallic and admetal-carbide interactions playing a key role in the binding performance. In conclusion, this high activity indicates that these systems should be useful as catalysts for the conversion of CO 2 to oxygenates or light alkanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Proof test methodology for composites

The special requirements for proof test of composites are identified based on the underlying failure process of composites. Two proof test methods are developed to eliminate the inevitable weak fiber sites without also causing flaw clustering which weakens the post-proof-test composite. Significant reliability enhancement by these proof test methods has been experimentally demonstrated for composite strength and composite life in tension. This basic proof test methodology is relevant to the certification and acceptance of critical composite structures. It can also be applied to the manufacturing process development to achieve zero-reject for very large composite structures.

Wu, Edward M.↗
DOE OSTI2021

MindSynchro

This report presents the developments and results of MindSynchro project as part of DOE OE FOA 1861. DOE and Pacific Northwest National Laboratory (PNNL) have made available to FOA awardees datasets containing years of real historical data recorded from various phasor measurement units (PMUs) which are installed in three large US interconnections: Texas (IC A), Western (IC B), and Eastern (IC C). The main goal of the project, which was successfully achieved, was to develop methods for detection and identification of events which are relevant for power grid operation. Tasks performed for achieving the project goals included data exploration and pre-processing, the development and application of physics-based features, data analysis and labeling based on unsupervised learning approaches, training and testing of DSSL models for classification of events which are relevant for power grid operation, and deployment of solutions to cloud environments. The methods developed in the project can potentially provide relevant benefits to power grid asset owners/operators in general in terms of situational awareness. Two main types of outcomes can be provided by these tools: Identification of specific relevant power grid event types: Semi-supervised ML methods developed in the project can adequately employ not only the relatively scarce labeled data but also the large amount of available unlabeled data to train models for detection of specific event types. Such methods enable the application of trained models for the detection of events in a population of PMUs much larger than that associated to the labeled events. Support in data labeling / label validation: Labels are critical for training of models for identification of specific types of events. However, labeling large amounts of data is a manual and tedious process. This means that such process is error prone and is not scalable. Methods developed in the project, based on ensembles of clustering models, have been successfully employed for turning manual labeling into a scalable process. Accurate identification of specific relevant events can provide the operators with immediate situational awareness that could otherwise require hours or days of analysis from domain experts. We envision that such methods could be initially employed in support of post-mortem analysis of events and, as confidence is gained, they could be employed for online/real-time support, providing, among other benefits, insights for avoiding major events which could happen due to a combination of smaller ones. On the longer term, related methods could potentially be employed to improve protection and control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1996

On the Reaction of FNO2 with CH3, t-butyl, and C13H21

Theoretical studies are reported for the reaction of FN02 with the radicals CH3, t-butyl, and C13H21, which are templates for the radical site of a hydrogenated diamond surface. All structures axe fully optimized using density functional theory (DFT) based on the B3LYP functional. Calibration calculations axe performed for CH3 + FNO2 using the coupled cluster approach, the the internally contracted multireference configuration. interaction method, and second order perturbation theory based upon complete active space SCF (CASSCF) reference wave function. These calibration calculations support the B3LYP approach for the calculation of bond energies, but show the B3LYP barrier is too low. Combining the calibration calculations with the larger clusters yields our best estimate of a barrier of about 10 kcal/mol. for the reaction of FNO2 with a radical site on hydrogenated diamond.

Thuemmel, H. T.↗
DOE OSTI2026

Unsupervised Segmentation and Clustering Workflow for Efficient Processing of 4D-STEM and 5D-STEM Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as data dimensionality and sampling density increase, particularly for in situ scanning diffraction experiments (5D-STEM), robust segmentation of structurally consistent behavior across sequential measurements becomes essential for efficient and physically meaningful analysis. Here, we introduce a clustering framework that identifies crystallographically distinct domains from 4D-STEM datasets. By using local diffraction-pattern similarity as a metric, the method extracts closed contours delineating spatially contiguous regions. This approach produces cluster-averaged diffraction patterns that improve signal quality while reducing data volume by orders of magnitude, enabling rapid and accurate orientation, phase, and strain mapping. We demonstrate the applicability of this approach to in situ liquid-cell 4D-STEM data of gold nanoparticle growth. Our method provides a scalable and generalizable route for spatially coherent segmentation, data compression, and quantitative structure–strain mapping across diverse 4D-STEM modalities. The full analysis code and example workflows are publicly available to support reproducibility and reuse.

4D-STEM↗
DOE OSTI2016

Testing light-traces-mass in Hubble Frontier Fields Cluster MACS-J0416.1-2403

Here, we reconstruct the projected mass distribution of a massive merging Hubble Frontier Fields cluster MACSJ0416 using the genetic algorithm based free-form technique called Grale. The reconstructions are constrained by 149 lensed images identified by Jauzac et al. using HFF data. No information about cluster galaxies or light is used, which makes our reconstruction unique in this regard. Using visual inspection of the maps, as well as galaxy-mass correlation functions we conclude that overall light does follow mass. Furthermore, the fact that brighter galaxies are more strongly clustered with mass is an important confirmation of the standard biasing scenario in galaxy clusters. On the smallest scales, approximately less than a few arcseconds, the resolution afforded by 149 images is still not sufficient to confirm or rule out galaxy-mass offsets of the kind observed in ACO 3827. We also compare the mass maps of MACSJ0416 obtained by three different groups: Grale, and two parametric Lenstool reconstructions from the CATS and Sharon/Johnson teams. Overall, the three agree well; one interesting discrepancy between Grale and Lenstool galaxy-mass correlation functions occurs on scales of tens of kpc and may suggest that cluster galaxies are more biased tracers of mass than parametric methods generally assume.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

ACTION-SPACE CLUSTERING OF TIDAL STREAMS TO INFER THE GALACTIC POTENTIAL

We present a new method for constraining the Milky Way halo gravitational potential by simultaneously fitting multiple tidal streams. This method requires three-dimensional positions and velocities for all stars to be fit, but does not require identification of any specific stream or determination of stream membership for any star. We exploit the principle that the action distribution of stream stars is most clustered when the potential used to calculate the actions is closest to the true potential. Clustering is quantified with the Kullback-Leibler Divergence (KLD), which also provides conditional uncertainties for our parameter estimates. We show, for toy Gaia-like data in a spherical isochrone potential, that maximizing the KLD of the action distribution relative to a smoother distribution recovers the input potential. The precision depends on the observational errors and number of streams; using K III giants as tracers, we measure the enclosed mass at the average radius of the sample stars accurate to 3% and precise to 20%-40%. Recovery of the scale radius is precise to 25%, biased 50% high by the small galactocentric distance range of stars in our mock sample (1-25 kpc, or about three scale radii, with mean 6.5 kpc). 20-25 streams with at least 100 stars each are required for a stable confidence interval. With radial velocities (RVs) to 100 kpc, all parameters are determined with ∼10% accuracy and 20% precision (1.3% accuracy for the enclosed mass), underlining the need to complete the RV catalog for faint halo stars observed by Gaia.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Evaluating lightweight unsupervised online IDS for masquerade attacks in CAN

Vehicular controller area networks (CANs) are susceptible to masquerade attacks by malicious adversaries. In masquerade attacks, adversaries silence a targeted ID and then send malicious frames with forged content at the expected timing of benign frames. As masquerade attacks could seriously harm vehicle functionality and are the stealthiest attacks to detect in CAN, recent work has devoted attention to compare frameworks for detecting masquerade attacks in CAN. However, most existing works report offline evaluations using CAN logs already collected using simulations that do not comply with the domain’s real-time constraints. Here we contribute to advance the state of the art by presenting a comparative evaluation of four different non-deep learning (DL)-based unsupervised online intrusion detection systems (IDS) for masquerade attacks in CAN. Our approach differs from existing comparative evaluations in that we analyze the effect of controlling streaming data conditions in a sliding window setting. In doing so, we use realistic masquerade attacks being replayed from the ROAD dataset. We show that although evaluated IDS are not effective at detecting every attack type, the method that relies on detecting changes in the hierarchical structure of clusters of time series produces the best results at the expense of higher computational overhead. We discuss limitations, open challenges, and how the evaluated methods can be used for practical unsupervised online CAN IDS for masquerade attacks.

Anomaly detection↗
NASA NTRS1989

The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

Rice, Julia E.↗
DOE OSTI2017

The Grism Lens-Amplified Survey from Space (GLASS). X. Sub-kiloparsec Resolution Gas-phase Metallicity Maps at Cosmic Noon behind the Hubble Frontier Fields Cluster MACS1149.6+2223

We combine deep Hubble Space Telescope grism spectroscopy with a new Bayesian method to derive maps of gas-phase metallicity for 10 star-forming galaxies at high redshift (1.2≲z≲2.3). Exploiting lensing magnification by the foreground cluster MACS1149.6+2223, we reach sub-kiloparsec spatial resolution and push the limit of stellar mass associated with such high-z spatially resolved measurements below 10{sup 8} M{sub ⊙} for the first time. Our maps exhibit diverse morphologies, indicative of various effects such as efficient radial mixing from tidal torques, rapid accretion of low-metallicity gas, and other physical processes that can affect the gas and metallicity distributions in individual galaxies. Based upon an exhaustive sample of all existing sub-kiloparesec resolution metallicity gradient measurements at high z, we find that predictions given by analytical chemical evolution models assuming a relatively extended star-formation profile in the early disk-formation phase can explain the majority of observed metallicity gradients, without involving galactic feedback or radial outflows. We observe a tentative correlation between stellar mass and metallicity gradients, consistent with the “downsizing” galaxy formation picture that more massive galaxies are more evolved into a later phase of disk growth, where they experience more coherent mass assembly at all radii and thus show shallower metallicity gradients. In addition to the spatially resolved analysis, we compile a sample of homogeneously cross-calibrated integrated metallicity measurements spanning three orders of magnitude in stellar mass at z ∼ 1.8. We use this sample to study the mass–metallicity relation (MZR) and find that the slope of the observed MZR can rule out the momentum-driven wind model at a 3σ confidence level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CLUSTER LENSING PROFILES DERIVED FROM A REDSHIFT ENHANCEMENT OF MAGNIFIED BOSS-SURVEY GALAXIES

We report the first detection of a redshift-depth enhancement of background galaxies magnified by foreground clusters. Using 300,000 BOSS survey galaxies with accurate spectroscopic redshifts, we measure their mean redshift depth behind four large samples of optically selected clusters from the Sloan Digital Sky Survey (SDSS) surveys, totaling 5000-15,000 clusters. A clear trend of increasing mean redshift toward the cluster centers is found, averaged over each of the four cluster samples. In addition, we find similar but noisier behavior for an independent X-ray sample of 158 clusters lying in the foreground of the current BOSS sky area. By adopting the mass-richness relationships appropriate for each survey, we compare our results with theoretical predictions for each of the four SDSS cluster catalogs. The radial form of this redshift enhancement is well fitted by a richness-to-mass weighted composite Navarro-Frenk-White profile with an effective mass ranging between M{sub 200} {approx} 1.4-1.8 Multiplication-Sign 10{sup 14} M{sub Sun} for the optically detected cluster samples, and M{sub 200} {approx} 5.0 Multiplication-Sign 10{sup 14} M{sub Sun} for the X-ray sample. This lensing detection helps to establish the credibility of these SDSS cluster surveys, and provides a normalization for their respective mass-richness relations. In the context of the upcoming bigBOSS, Subaru Prime Focus Spectrograph, and EUCLID-NISP spectroscopic surveys, this method represents an independent means of deriving the masses of cluster samples for examining the cosmological evolution, and provides a relatively clean consistency check of weak-lensing measurements, free from the systematic limitations of shear calibration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Cluster Dynamics Modeling with Bubble Nucleation, Growth and Coalescence

The topic of this communication pertains to defect formation in irradiated solids such as plasma-facing tungsten submitted to helium implantation in fusion reactor com- ponents, and nuclear fuel (metal and oxides) submitted to volatile ssion product generation in nuclear reactors. The purpose of this progress report is to describe ef- forts towards addressing the prediction of long-time evolution of defects via continuum cluster dynamics simulation. The di culties are twofold. First, realistic, long-time dynamics in reactor conditions leads to a non-dilute di usion regime which is not accommodated by the prevailing dilute, stressless cluster dynamics theory. Second, long-time dynamics calls for a large set of species (ideally an in nite set) to capture all possible emerging defects, and this represents a computational bottleneck. Extensions beyond the dilute limit is a signi cant undertaking since no model has been advanced to extend cluster dynamics to non-dilute, deformable conditions. Here our proposed approach to model the non-dilute limit is to monitor the appearance of a spatially localized void volume fraction in the solid matrix with a bell shape pro le and insert an explicit geometrical bubble onto the support of the bell function. The newly cre- ated internal moving boundary provides the means to account for the interfacial ux of mobile species into the bubble, and the growth of bubbles allows for coalescence phenomena which captures highly non-dilute interactions. We present a preliminary interfacial kinematic model with associated interfacial di usion transport to follow the evolution of the bubble in any number of spatial dimensions and any number of bubbles, which can be further extended to include a deformation theory. Finally we comment on a computational front-tracking method to be used in conjunction with conventional cluster dynamics simulations in the non-dilute model proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Two-level Clustering-based Target Detection Through Sensor Deployment and Data Fusion

Target detection is one fundamental problem in many sensor network-based applications, which is typically tackled in two separate stages for sensor deployment and data fusion. We propose an integrated solution, referred to as 2C-SSEM,which combines 2-level clustering-based sensor deployment and source strength estimate map-based data fusion for the detection of a single static or moving target. 2C-SSEM conducts the first level of clustering to determine a sensor deployment scheme and the second level of clustering to divide the deployed sensors into several subsets. For each sensor, the source strength is estimated at each grid point of the entire region based on a signal attenuation model, and for each subset of sensors, the target location is estimated using a distribution map-based statistical analysis method. A final detection decision is made by thresholding the clustering degree of the target location estimates computed by all subsets of sensors. Compared with traditional grid-based target detection methods, 2C-SSEM significantly reduces the computation complexity and improves the detection performance through an integrated optimization strategy. Extensive simulation results show the performance superiority of the proposed solution over several well-known methods for target detection.

Rao, Nageswara↗
DOE OSTI2014

Adaptive h -refinement for reduced-order models: ADAPTIVE h -refinement for reduced-order models

Our work presents a method to adaptively refine reduced-order models a posteriori without requiring additional full-order-model solves. The technique is analogous to mesh-adaptive h-refinement: it enriches the reduced-basis space online by ‘splitting’ a given basis vector into several vectors with disjoint support. The splitting scheme is defined by a tree structure constructed offline via recursive k-means clustering of the state variables using snapshot data. This method identifies the vectors to split online using a dual-weighted-residual approach that aims to reduce error in an output quantity of interest. The resulting method generates a hierarchy of subspaces online without requiring large-scale operations or full-order-model solves. Furthermore, it enables the reduced-order model to satisfy any prescribed error tolerance regardless of its original fidelity, as a completely refined reduced-order model is mathematically equivalent to the original full-order model. Experiments on a parameterized inviscid Burgers equation highlight the ability of the method to capture phenomena (e.g., moving shocks) not contained in the span of the original reduced basis.

42 ENGINEERING↗
NASA NTRS1992

Grid generation and flow solution method for Euler equations on unstructured grids

A grid generation and flow solution algorithm for the Euler equations on unstructured grids is presented. The grid generation scheme, which uses Delaunay triangulation, generates the field points for the mesh based on cell aspect ratios and allows clustering of grid points near solid surfaces. The flow solution method is an implicit algorithm in which the linear set of equations arising at each time step is solved using a Gauss-Seidel procedure that is completely vectorizable. Also, a study is conducted to examine the number of subiterations required for good convergence of the overall algorithm. Grid generation results are shown in two dimensions for an NACA 0012 airfoil as well as a two element configuration. Flow solution results are shown for a two dimensional flow over the NACA 0012 airfoil and for a two element configuration in which the solution was obtained through an adaptation procedure and compared with an exact solution. Preliminary three dimensional results also are shown in which the subsonic flow over a business jet is computed.

Anderson, W. Kyle↗
NASA NTRS1977

Cluster calculation of carbon monoxide on a Cu surface using the self-consistent-field-X-alpha-scattered-wave method

Two geometries of CO chemisorbed on a Cu(100) surface have been studied using the self-consistent-field-X-alpha-scattered-wave method. Both geometries assume the CO molecule is bonded to the Cu surface with the C end down; one geometry is in the fourfold-symmetric hole site and one is directly on top of a Cu atom. The calculated valence density of states for the fourfold-symmetry case gives a satisfactory interpretation of the two main peaks below the copper d band in the UV photoemission spectra (UPS). A third weaker peak of the UPS data can be correlated with a CO molecule adsorbed directly on top of a copper atom.

Yu, H. L.↗
DOE OSTI2014

Yttrium-dispersed C{sub 60} fullerenes as high-capacity hydrogen storage medium

Interaction between hydrogen molecules and functionalized C{sub 60} is investigated using density functional theory method. Unlike transition metal atoms that tend to cluster on the surface, C{sub 60} decorated with 12 Yttrium atoms on each of its 12 pentagons is extremely stable and remarkably enhances the hydrogen adsorption capacity. Four H{sub 2} molecules can be chemisorbed on a single Y atom through well-known Dewar-Chatt-Duncanson interaction. The nature of bonding is a weak physisorption for the fifth adsorbed H{sub 2} molecule. Consequently, the C{sub 60}Y{sub 12} complex with 60 hydrogen molecules has been demonstrated to lead to a hydrogen storage capacity of ∼6.30 wt. %.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters

The structures of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters with up to 44 atoms have been determined theoretically using an unbiased structure-optimization method in combination with a parametrized, density-functional description of the total energy for a given structure. By analyzing the total energy in detail, particularly stable clusters are identified. Moreover, general trends in the structures are identified with the help of specifically constructed descriptors.

74 ATOMIC AND MOLECULAR PHYSICS↗