Search NASA⌕ Search

SEARCH · Search NASA

Results for “Cluster structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Domain-Dependent Electronic Properties of 2D Copper Boride Synthesized from Reversible Subsurface Diffusion on Cu(111)

Emerging boron-based 2D materials hold properties with potential applications ranging from electronic devices to catalysis and energy storage. Using physical vapor deposition, 2D copper borides are formed on Cu(111) at elevated temperatures. However, the as-prepared surfaces often contain boron clusters that compromise structural homogeneity, and the dynamics of their formation is not yet fully understood. Through in situ low-energy electron microscopy (LEEM), Auger electron spectroscopy (AES), and scanning tunneling microscopy/spectroscopy (STM/STS), we show that cluster-free 2D CuB x is synthesized via reversible subsurface diffusion of boron atoms. The resolved regular atomic structure aligns with the previously calculated Cu 8 B 14 model. In a rare case, possibly due to surface strain and a change of orientation, a second domain of CuB x was observed with a pronounced change in electronic properties, yet electronic states remain delocalized in both domains. In conclusion, these findings demonstrate the sensitivity of electronic properties to domain structure and highlight a potential opportunity to tune 2D CuB x for diverse applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1995

An algebraic cluster model based on the harmonic oscillator basis

We discuss the semimicroscopic algebraic cluster model introduced recently, in which the internal structure of the nuclear clusters is described by the harmonic oscillator shell model, while their relative motion is accounted for by the Vibron model. The algebraic formulation of the model makes extensive use of techniques associated with harmonic oscillators and their symmetry group, SU(3). The model is applied to some cluster systems and is found to reproduce important characteristics of nuclei in the sd-shell region. An approximate SU(3) dynamical symmetry is also found to hold for the C-12 + C-12 system.

Levai, Geza↗
DOE OSTI2024

Precise Modulation of CO 2 Sorption in Ti 8 Ce 2 –Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility

Investigating the structure-property correlation in porous materials is a fundamental and consistent focus in various scientific domains, especially within sorption research. Metal oxide clusters with capping ligands, characterized by intrinsic cavities formed through specific solid-state packing, demonstrate significant potential as versatile platforms for sorption investigations due to their precisely tunable atomic structures and inherent long-range order. This study presents a series of Ti 8 Ce 2 -oxo clusters with subtle variations in coordinated linkers and explores their sorption behavior. Notably, Ti 8 Ce 2 -BA (BA denotes benzoic acid) manifests a distinctive two-step profile during CO 2 adsorption, accompanied by a hysteresis loop. This observation marks a new instance within the metal oxide cluster field. Of intrigue, the presence of unsaturated Ce(IV) sites was found to be correlated with the stepped sorption property. Moreover, the introduction of an electrophilic fluorine atom, positioned ortho or para to the benzoic acid, facilitated precise control over gate pressure and stepped sorption quantities. Advanced in-situ techniques systematically unraveled the underlying mechanism behind this unique sorption behavior. The findings elucidate that robust Lewis base-acid interactions are established between CO 2 molecules and Ce ions, consequently altering the conformation of coordinated linkers. Conversely, the F atoms primarily contribute to gate pressure variation by influencing the Lewis acidity of the Ce sites. This research advances the understanding in fabricating metal-oxo clusters with structural flexibility and provides profound insights into their host-guest interaction motifs. Furthermore, these insights hold substantial promise across diverse fields and offer valuable guidance for future adsorbent designs grounded in fundamental theories of structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Model reduction for flexible spacecraft with clustered natural frequencies

Two approaches to the problem of model reduction for flexible spacecraft that have proved very useful are balancing and model truncation. Furthermore, it is well known that a model representation of a lightly damped flexible structure with widely spaced natural frequencies is approximately balanced. Consequently, reduction in either coordinate system gives similar results for this case. It is important to note, however, that flexible space structures typically have clusters of closely spaced frequencies. In such cases, reduction in model coordinates can give large errors, while the error obtained using balancing is generally much smaller. A new reduction procedure which combines the best features of model and balanced reduction is therefore developed. It is more efficient than balanced reduction of the full system, as it only involves balancing those subsystems of close modes that are highly correlated, yet is shown to yield results which are essentially as good.

Williams, T. W. C.↗
NASA NTRS1993

The methodology of multi-viewpoint clustering analysis

One of the greatest challenges facing the software engineering community is the ability to produce large and complex computer systems, such as ground support systems for unmanned scientific missions, that are reliable and cost effective. In order to build and maintain these systems, it is important that the knowledge in the system be suitably abstracted, structured, and otherwise clustered in a manner which facilitates its understanding, manipulation, testing, and utilization. Development of complex mission-critical systems will require the ability to abstract overall concepts in the system at various levels of detail and to consider the system from different points of view. Multi-ViewPoint - Clustering Analysis MVP-CA methodology has been developed to provide multiple views of large, complicated systems. MVP-CA provides an ability to discover significant structures by providing an automated mechanism to structure both hierarchically (from detail to abstract) and orthogonally (from different perspectives). We propose to integrate MVP/CA into an overall software engineering life cycle to support the development and evolution of complex mission critical systems.

Mehrotra, Mala↗
DOE OSTI2025

Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

Developing accurate and efficient Slater-Koster (SK) tight-binding parameter sets is essential for quantum plasmonic studies of alloyed metal nanoparticles, as conventional time dependent density functional theory (TD-DFT) calculations are computationally prohibitive for larger clusters. In this work, we develop and validate density functional tight binding (DFTB) parameter sets for both ground state (GS-SK) and excited state (ES-SK) calculations to study the structural, electronic, and optical properties of silver (Ag), platinum (Pt), and Ag–Pt nanoalloys. Our investigation of the ground state properties demonstrates that the GS-SK parameters enable DFTB to closely reproduce the electronic structures of platinum clusters with diverse sizes and geometries – showing qualitative agreement with DFT for density of states (DOS) profiles and energy levels. The ES-SK parameters accurately describe excited-state properties compared to TD-DFT reference calculations, including the broad, featureless absorption profiles of Pt that are dominated by interband transitions. Using the ES-SK parameters within a real-time TD-DFTB framework, we compute size-dependent optical absorption spectra of Ag, Pt and Ag-Pt nanocubes containing up to 1099 atoms (size ∼4.18 nm). A detailed study of Ag–Pt and Pt-Ag core–shell nanoparticles shows quenching of the Ag plasmon resonance even at monolayer coverage for Ag-Pt, but not for Pt-Ag. We also show how to define submonolayer Ag-core Pt-shell cubic structures that have similar optical properties to those generated experimentally for much larger particles, which offers potential for describing plasmon-enhanced photocatalysis. Collectively, the GS-SK and ES-SK parameter sets provide an accurate, computationally efficient approach for modeling the complex optical and electronic behavior of noble–transition metal nanostructures and their alloys.

SPR↗
DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗
NASA NTRS1993

Model reduction results for flexible space structures

This paper describes the novel subsystem balancing technique for obtaining reduced-order models of flexible structures, and investigates its properties fully. This method can be regarded as a combination of the best features of modal truncation (efficiency) and internal balancing (accuracy); it is particularly well suited to the typical practical case of structures which possess clusters of close modes. Numerical results are then presented demonstrating the results obtained by applying subsystem balancing to the Air Force Phillips Laboratory ASTREX testbed, the Jet Propulsion Laboratory antenna facility, and the NASA Marshall Space Flight Center ACES structure.

Williams, Trevor↗
NASA NTRS1977

The redshift and optical structure of the X-ray galaxy cluster A478

Observational results are reported concerning the optical properties of the X-ray cluster of galaxies A478. A cluster redshift of 0.09 is determined, which implies a cluster X-ray luminosity of 10 to the 45th power erg/s over the energy range from 2 to 6 keV. The cluster is classified as type cD, the center of the cluster is found to be consistent with the position of the cD galaxy, and it is shown that the surface distribution of the galaxies in the cluster is well described by a bounded isothermal gas-sphere model. The core radius of the galaxy distribution is estimated to be about 1.5 arcmin, corresponding to approximately 0.20 Mpc for a Hubble constant of 50 km/s per Mpc. It is noted that the observed galaxy distribution is somewhat asymmetric, being elongated along the NE-SW direction.

Bahcall, N. A.↗
NASA NTRS1990

Electronic and molecular structure of carbon grains

Clusters of carbon atoms have been studied with large-scale ab initio calculations. Planar, single-sheet graphite fragments with 6 to 54 atoms were investigated, as well as the spherical C(sub 60) Buckminsterfullerene molecule. Polycyclic aromatic hydrocarbons (PAHs) have also been considered. Thermodynamic differences between diamond- and graphite-like grains have been studied in particular. Saturation of the peripheral bonds with hydrogen is found to provide a smooth and uniform convergence of the properties with increasing cluster size. For the graphite-like clusters the convergence to bulk values is much slower than for the three-dimensional complexes.

Almloef, Jan↗
NASA NTRS2000

Temperature Map of the Perseus Cluster of Galaxies Observed with ASCA

We present two-dimensional temperature map of the Perseus cluster based on multi-pointing observations with the Advanced Spacecraft for Cosmology Astrophysics (ASCA) Gas Imaging Spectrometer (GIS), covering a region with a diameter of approximately 2 deg. By correcting for the effect of the X-ray telescope response, the temperatures were estimated from hardness ratios and the complete temperature structure of the cluster with a spatial resolution of about 100 kpc was obtained for the first time. There is an extended cool region with a diameter of approximately 20 arcmin and kT approx. 5 keV at about 20 arcmin east from the cluster center. This region also shows higher surface brightness and is surrounded by a large ring-like hot region with kT approx. > 7 keV, and likely to be a remnant of a merger with a poor cluster. Another extended cool region is extending outward from the IC 310 subcluster. These features and the presence of several other hot and cool blobs suggest that this rich cluster has been formed as a result of a repetition of many subcluster mergers.

Furusho, T.↗
DOE OSTI2024

Characteristics of oxide-dispersion strengthened alloys produced by high-temperature severe deformation

This study is to explore an economically attractive and technically feasible processing method for oxide-nanoparticle strengthened alloys for fusion reactor application. Despite many scientific merits of the advanced oxide-dispersion strengthened (ODS) alloys, such as the nanostructured ferritic alloy (NFA) 14YWT, the only viable production path for a high-quality NFA is the high-power mechanical alloying process. This process is often a multi-day high-speed ball milling of alloy powder with a small quantity of yttria (Y 2 O 3 ) powder, followed by the milled-powder consolidation using extrusion or other methods and additional thermomechanical processing (TMP) for property control. This complex production path, including the low-temperature mechanical alloying in particular, has limited technical advancement toward the cost-effective and scale-up production of ODS alloy components. To overcome such a practical limitation, we proposed to explore alternative low-cost processing routes using traditional thermomechanical processing (TMP) method only. Further, a series of continuous TMP cycles, which were designed to impose high-temperature severe plastic deformation (HT-SPD) conditions to the consolidated powder mixtures, were applied to achieve the effective distribution of oxide particles in nanograin structure and thus desirable mechanical properties. Since the reduced-activation ferritic-martensitic (RAFM) alloy powders (Fe-10Cr and Fe-14Cr alloys with various Y contents) are available in our inventory, we focused to utilize the new solid-state synthesis approach for controlling oxide (oxygen source) dissolution and nanoscale clustering in nanograin structure in those alloys. A combination of powder consolidation at 900 °C and continuous thermomechanical activation at 600 °C yielded two essential ODS alloy microstructure contents–nanograin structure and nanoparticle distribution–and thus demonstrated a good combination of strength and ductility.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Simulation studies for surfaces and materials strength

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Halicioglu, T.↗
DOE OSTI2025

Aemulus ν: precision halo mass functions in wνCDM cosmologies

Precise and accurate predictions of the halo mass function for cluster mass scales in wνCDM cosmologies are crucial for extracting robust and unbiased cosmological information from upcoming galaxy cluster surveys. Here, we present a halo mass function emulator for cluster mass scales (≳ 1013 M ⊙/h) up to redshift z = 2 with comprehensive support for the parameter space of wνCDM cosmologies allowed by current data. Based on the Aemulus ν suite of simulations, the emulator marks a significant improvement in the precision of halo mass function predictions by incorporating both massive neutrinos and non-standard dark energy equation of state models. This allows for accurate modeling of the cosmology dependence in large-scale structure and galaxy cluster studies. We show that the emulator, designed using Gaussian Process Regression, has negligible theoretical uncertainties compared to dominant sources of error in future cluster abundance studies. Our emulator is publicly available (https://github.com/DelonShen/aemulusnu_hmf), providing the community with a crucial tool for upcoming cosmological surveys such as LSST and Euclid.

cluster counts↗
NASA NTRS1975

The X-ray morphology of the Perseus cluster of galaxies

Results are reported for a sounding-rocket measurement of the spatial distribution of the X-ray flux from the Perseus cluster of galaxies in the range from 0.5 to 4.5 keV. Two scans (N-S and E-W) were made along the line of galaxies extending from NGC 1275 to IC 310. A flux maximum is observed which is coincident with the location of NGC 1275, but the X-ray distribution is shown to exclude just a point source. More broadening is detected in the E-W direction, and a comparison with other X-ray and optical data indicates a complex structure for the cluster. A three-component model is proposed in which the total X-ray luminosity of the cluster may be a combination of contributions from a central point source (NGC 1275), a condensed disk-like region oriented edge-on along the line of galaxies, and a more symmetric region extending out to at least 1 deg.

Wolff, R. S.↗
NASA NTRS2011

Wide-Field Infrared Survey Explorer Observations of the Evolution of Massive Star-Forming Regions

We present the results of a mid-infrared survey of 11 outer Galaxy massive star-forming regions and 3 open clusters with data from the Wide-field Infrared Survey Explorer (WISE). Using a newly developed photometric scheme to identify young stellar objects and exclude extragalactic contamination, we have studied the distribution of young stars within each region. These data tend to support the hypothesis that latter generations may be triggered by the interaction of winds and radiation from the first burst of massive star formation with the molecular cloud material leftover from that earlier generation of stars.We dub this process the "fireworks hypothesis" since star formation by this mechanism would proceed rapidly and resemble a burst of fireworks.We have also analyzed small cutout WISE images of the structures around the edges of these massive star-forming regions. We observe large (1-3 pc size) pillar and trunk-like structures of diffuse emission nebulosity tracing excited polycyclic aromatic hydrocarbon molecules and small dust grains at the perimeter of the massive star-forming regions. These structures contain small clusters of emerging Class I and Class II sources, but some are forming only a single to a few new stars.

Koenig, X. P.↗