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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Power Quality and Stability in a Cluster of Microgrids with Coordinated Power and Energy Management

Distributed Energy Resources (DER) such as photovoltaic (PV) systems and battery energy storage systems (BESS) can be operated collectively as microgrids. Microgrids can be effective in meeting local load requirements as well as in improving the power quality and stability in a modern power distribution system. Multiple microgrids can also be operated in a coordinated manner as a cluster, to improve the resiliency of the power distribution system. In the event of an outage caused by a transmission system failure, the microgrids in a cluster can use their distributed generation capacity and energy storage resources to recover and extend power availability to the critical loads in the system. In this paper, an illustrative cluster of two microgrids based on the IEEE 13-bus model with DERs has been used, to demonstrate the operation of the concept using real-time simulations. Using real-time simulations, capabilities such as switching reconfiguration following faults, identification of optimal DER placement for effective power quality management, and power electronic controller validation have been demonstrated. For the two-microgrid cluster, this paper also presents improvements in load voltage quality and

Chowdhury, Prithwiraj Roy↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: Constraints on cosmological parameters and galaxy bias models from galaxy clustering and galaxy-galaxy lensing using the redMaGiC sample

We constrain cosmological parameters and galaxy-bias parameters using the combination of galaxy clustering and galaxy-galaxy lensing measurements from the Dark Energy Survey Year-3 data. We describe our modeling framework and choice of scales analyzed, validating their robustness to theoretical uncertainties in small-scale clustering by analyzing simulated data. Using a linear galaxy bias model and redMaGiC galaxy sample, we obtain constraints on the matter content of the universe to be $\Omega_{\rm m} = 0.325^{+0.033}_{-0.034}$. We also implement a non-linear galaxy bias model to probe smaller scales that includes parameterizations based on hybrid perturbation theory, and find that it leads to a 17% gain in cosmological constraining power. Using the redMaGiC galaxy sample as foreground lens galaxies, we find the galaxy clustering and galaxy-galaxy lensing measurements to exhibit significant signals akin to decorrelation between galaxies and mass on large scales, which is not expected in any current models. This likely systematic measurement error biases our constraints on galaxy bias and the $S_8$ parameter. We find that a scale-, redshift- and sky-area-independent phenomenological decorrelation parameter can effectively capture this inconsistency between the galaxy clustering and galaxy-galaxy lensing. We perform robustness tests of our methodology pipeline and demonstrate stability of the constraints to changes in the theory model. After accounting for this decorrelation, we infer the constraints on the mean host halo mass of the redMaGiC galaxies from the large-scale bias constraints, finding the galaxies occupy halos of mass approximately $1.5 \times 10^{13} M_{\odot}/h$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Joint cosmological fits to DESI-DR1 full-shape clustering and weak gravitational lensing in configuration space

We present a joint $3\times2$-pt cosmological analysis of auto- and cross-correlations between the Dark Energy Spectroscopic Instrument Data Release 1 (DESI-DR1) Bright Galaxy Survey (BGS) and Luminous Red Galaxy (LRG) samples and overlapping shear measurements from the KiDS-1000, DES-Y3 and HSC-Y3 weak lensing surveys. We perform our analysis in configuration space and, in addition to the cosmic shear correlation functions for each weak lensing dataset, we fit the tangential shear of the weak lensing source galaxies around DESI lens galaxies. Finally, we make use of the anisotropic BGS and LRG clustering information by fitting the full shape of the two-point correlation function multipoles measured over the full DESI-DR1 footprint, presenting the first full-shape analysis of DESI measurements in configuration space. We find that the addition of weak lensing information serves to improve, with respect to the clustering-only case, the measurements of the power spectrum amplitude parameters $\ln(10^{10}A_{\rm{s}})$ and $σ_{12}$ by $15\%$ and $36\%$, respectively. It also improves measurements of the linear bias of the lens galaxies by $15-20\%$, depending on the tracer. Our results show excellent consistency, regardless of the weak lensing survey considered, and are furthermore consistent with a companion analysis that fits $3\times2$-pt correlations including DESI projected clustering measurements, as well as the results published by the weak lensing collaborations themselves. Our measured values for weak lensing amplitude are $S_{8}^{\mathrm{DESI\times HSC}}=0.787\pm0.020$, $S_{8}^{\mathrm{DESI\times DES}}=0.791\pm0.016$, $S_{8}^{\mathrm{DESI\times KiDS}}=0.771\pm0.017$, which are $1.9σ-2.9σ$ below the $S_8$ value preferred by Planck. Finally, our clustering-only results are in good agreement with the Fourier space full-shape analysis of all DESI tracers.

Semenaite, A. [Swinburne U., Ctr. Astrophys. Super↗
DOE OSTI2026

DESI DR2 Reference Mocks: Clustering results from UCHUU ELGs and QSOs

High-redshift galaxy clustering provides a powerful probe of the growth of structure, testing models of dark matter, dark energy, and galaxy formation during the epoch when the Universe was rapidly evolving. Emission line galaxies (ELGs) and quasars (QSOs) are used as tracers of dark matter by the Dark Energy Spectroscopic Instrument (DESI) to probe this redshift regime. We present results from ELG and QSO mock catalogs created from the Uchuu N-body simulation and tuned to DESI Data Release 2 (DR2) clustering. Employing a modified subhalo abundance matching (SHAM) technique, we populate Uchuu halos and subhalos with QSOs between 0.8 < z < 2.1. For ELGs, we modify this method to select satellite galaxies with low velocities relative to their associated central halos, and populate a separate set of Uchuu halos and subhalos with ELGs between 0.8 < z < 1.6. In this paper, we reproduce the redshift evolution of number density and clustering statistics across the fitted range of scales. We also measure the large-scale clustering bias of both the data and mock samples. These results improve simulated lightcone construction from cosmological models and enhance our understanding of the galaxy-halo connection.

Vaisakh, R. [Southern Methodist U.] (ORCID:0009000↗
DOE OSTI2023

Evolution of dislocation loops and voids in post-irradiation annealed ThO 2 : A combined in-situ TEM and cluster dynamics investigation

The effect of isochronal annealing on the evolution of dislocation loop and void population in proton irradiated ThO 2 has been investigated. Post-irradiation annealing in other actinide oxides like UO 2 shows significant loop coarsening. ThO 2 samples were irradiated with 2 MeV protons up to a dose of 0.1 dpa at 600°C. Post-irradiation isochronal annealing was performed at 600, 800, 1000 and 1100°C for 1 h at each temperature using in-situ TEM. Only faulted 1/3<111> type dislocation loops were observed, and their sizes and distribution were characterized. Further, the population of self-interstitial atom (SIA) dislocation loops did not show any significant growth and coarsening. Additionally, nanometric voids were observed at annealing temperatures of 1000 and 1100°C. Using cluster dynamics (CD), we have studied the nucleation and growth of point defects and defect clusters, i.e., SIA prismatic dislocation loops and nanometric and sub-nanometric voids in proton irradiated ThO 2 . The CD model was further utilized to predict the growth and coarsening of loops and voids during isochronal annealing at the experimental and higher temperatures. The model did not predict significant SIA loop growth which closely corresponds to the TEM observations. CD predicted SIA loop coarsening is insignificant even at high annealing temperature of 1500°C because the model only considers the growth of defect clusters by absorption of like point defects, i.e., SIA loops absorb interstitials and voids absorb vacancies, and cannot account for their migration and coalescence due to elastic interaction. The CD model also predicts the evolution of nanometric voids having mean size within the error bounds of TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Electron Binding Energy Spectra of Al n Pt – Clusters—A Combined Experimental and Computational Study

Results of size-selected electron photo-detachment experiments and density functional theory calculations on anionic Al n Pt – , n = 1–7, clusters are presented and analyzed. The measured and calculated spectra of electron binding energies are, overall, in excellent accord with each other. The analysis reveals the general importance of accounting for the multiplicity of structural forms of a given-size cluster that can contribute to its measured spectrum, especially when the clusters are fluxional and/or the conditions of the experiment allow for structural transitions. Here, we show that for the systems studied here, the size-specific peculiarities of the measured spectra can be understood in terms of the combined contributions of corresponding different accessible stable equilibrium conformations, bona-fide transition-state configurations, and electronic-crossing structures that may play the role of effective barriers in electronically nonadiabatic dynamics.

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

Speciation and Reactivity Control of Cu-Oxo Clusters via Extraframework Al in Mordenite for Methane Oxidation

The stoichiometric conversion of methane to methanol by Cu-exchanged zeolites can be brought to highest yields by the presence of extraframework Al and high CH 4 chemical potentials. Here, combining theory and experiments, the differences in chemical reactivity of monometallic Cu-oxo and bimetallic Cu-Al-oxo nanoclusters stabilized in zeolite mordenite (MOR) are investigated. Cu-L 3 edge X-ray absorption near-edge structure (XANES), infrared (IR), and ultraviolet–visible (UV–vis) spectroscopies, in combination with CH 4 oxidation activity tests, support the presence of two types of active clusters in MOR and allow quantification of the relative proportions of each type in dependence of the Cu concentration. Ab initio molecular dynamics (MD) calculations and thermodynamic analyses indicate that the superior performance of materials enriched in Cu-Al-oxo clusters is related to the activity of two μ-oxo bridges in the cluster. Replacing H 2 O with ethanol in the product extraction step led to the formation of ethyl methyl ether, expanding this way the applicability of these materials for the activation and functionalization of CH 4 . We show that competition between different ion-exchanged metal-oxo structures during the synthesis of Cu-exchanged zeolites determines the formation of active species, and this provides guidelines for the synthesis of highly active materials for CH 4 activation and functionalization.

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

Remotely Bonded Bridging Dioxygen Ligands Enhance Hydrogen Transfer in a Silica-Supported Tetrairidium Cluster Catalyst

A longstanding challenge in catalysis by noble metals has been to understand the origin of enhancements of rates of hydrogen transfer that result from bonding of oxygen near metal sites. We investigated structurally well-defined catalysts consisting of supported tetrairidium carbonyl clusters with single-atom (apical iridium) catalytic sites for ethylene hydrogenation. Reaction of the clusters with ethylene and H 2 followed by O 2 led to the onset of catalytic activity as a terminal CO ligand at each apical Ir atom was removed and bridging dioxygen ligands replaced CO ligands at neighboring (basal-plane) sites. The presence of the dioxygen ligands caused a 6-fold increase in the catalytic reaction rate, which is explained by the electron-withdrawing capability induced by the bridging dioxygen ligands, consistent with the inference that reductive elimination is rate determining. Electronic structure calculations demonstrate an additional role of the dioxygen ligands, changing the mechanism of hydrogen transfer from that involving equatorial hydride ligands to that involving bridging hydride ligands. This mechanism is made evident by an inverse kinetic isotope effect observed in ethylene hydrogenation reactions with H 2 and, alternatively, with D 2 on the cluster incorporating the dioxygen ligands, and is a consequence of quasi-equilibrated hydrogen transfer in this catalyst. The same mechanism accounts for rate enhancements induced by the bridging dioxygen ligands for the catalytic reaction of H 2 with D 2 to give HD. Here, we posit that the mechanism involving bridging hydride ligands facilitated by oxygen ligands remote from the catalytic site may have some generality in catalysis by oxide-supported noble metals.

02 PETROLEUM↗
DOE OSTI2024

Producing two-dimensional dust clouds and clusters using a movable electrode for complex plasma and fundamental physics experiments

We report a Bidirectional Electrode Control Arm Assembly (BECAA) for precisely manipulating dust clouds levitated above the powered electrode in RF plasmas. The reported techniques allow the creation of perfectly 2D dust layers by eliminating off-plane particles by moving the electrode from outside the plasma chamber without altering the plasma conditions. Here, the tilting and moving of electrodes using BECAA also allows the precise and repeatable elimination of dust particles one by one to achieve any desired number of grains N without trial and error. Simultaneously acquired top and side view images of dust clusters show that they are perfectly planar or 2D. A demonstration of clusters with N = 1–28 without changing the plasma conditions is presented to show the utility of BECAA for complex plasma and statistical physics experimental design. Demonstration videos and 3D printable part files are available for easy reproduction and adaptation of this new method to repeatably produce 2D clusters in existing RF plasma chambers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The structure of cluster merger shocks: turbulent width and the electron heating time-scale

We present a new 2MsChandra observation of the cluster merger Abell 2146, which hosts two huge M ~ 2 shock fronts each ~500 kpc across. For the first time, we resolve and measure the width of cluster merger shocks. The best-fitting width for the bow shock is 17 ± 1kpc and for the upstream shock is 10.7 ± 0.3 kpc. A narrow collisionless shock will appear broader in projection if its smooth shape is warped by local gas motions. We show that both shock widths are consistent with collisionless shocks blurred by local gas motions of 290 ± 30 km s –1 . The upstream shock forms later on in the merger than the bow shock and is therefore expected to be significantly narrower. From the electron temperature profile behind the bow shock, we measure the time-scale for the electrons and ions to come back into thermal equilibrium. We rule out rapid thermal equilibration of the electrons with the shock-heated ions at the 6σ level. The observed temperature profile instead favours collisional equilibration. For these cluster merger shocks, which have low sonic Mach numbers and propagate through a high β plasma, we find no evidence for electron heating over that produced by adiabatic compression. Our findings are expected to be valid for collisionless shocks with similar parameters in other environments and support the existing picture from the solar wind and supernova remnants. Furthermore, the upstream shock is consistent with this result but has a more complex structure, including a ~2ke V increase in temperature ~50 kpc ahead of the shock.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Crystal structures of OrfX1, OrfX2 and the OrfX1–OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1

Botulinum neurotoxins (BoNTs) are among the most lethal toxins known to humans, comprising seven established serotypes termed BoNT/A–G encoded in two types of gene clusters (ha and orfX) in BoNT-producing clostridia. The ha cluster encodes four non-toxic neurotoxin-associated proteins (NAPs) that assemble with BoNTs to protect and enhance their oral toxicity. However, the structure and function of the orfX-type NAPs remain largely unknown. Here, we report the crystal structures for OrfX1, OrfX2, and an OrfX1–OrfX3 complex, which are encoded in the orfX cluster of a BoNT/E1-producing Clostridium botulinum strain associated with human foodborne botulism. These structures lay the foundation for future studies on the potential roles of OrfX proteins in oral intoxication and pathogenesis of BoNTs.

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

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamic Behavior of Spatially Confined Sn Clusters and Its Application in Highly Efficient Sodium Storage with High Initial Coulombic Efficiency

Advanced battery electrodes require a cautious design of microscale particles with built-in nanoscale features to exploit the advantages of both micro- and nano-particles relative to their performance attributes. Herein, the dynamic behavior of nanosized Sn clusters and their host pores in carbon nanofiber) during sodiation and desodiation is revealed using a state-of-the-art 3D electron microscopic reconstruction technique. For the first time, the anomalous expansion of Sn clusters after desodiation is observed owing to the aggregation of clusters/single atoms. Pore connectivity is retained despite the anomalous expansion, suggesting inhibition of solid electrolyte interface formation in the sub-2-nm pores. Taking advantage of the built-in nanoconfinement feature, the CNF film with nanometer-sized interconnected pores hosting Sn clusters (≈2 nm) enables high utilization (95% at a high rate of 1 A g –1 ) of Sn active sites while maintaining an improved initial Coulombic efficiency of 87%. Finally, the findings provide insights into electrochemical reactions in a confined space and a guiding principle in electrode design for battery applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

An atomistically-informed mean field cluster dynamics model has been developed to investigate the nucleation and growth of prismatic loops in irradiated a-Uranium. TEM analysis of neutron irradiated a-Uranium shows the evolution of self-interstitial atom and vacancy loops on (010) and (100) crystallographic planes, respectively, resulting in an anisotropic lattice swelling of its face-centered orthorhombic crystal. To provide model parameters, the crystallography of loops and the binding energy of point defects to these loops were studied using an angular dependent EAM potential and classical molecular dynamics (MD) simulations. Furthermore, using the bond-boost hyperdynamics method, the anisotropic diffusion of interstitials and vacancies in a-Uranium was investigated. Here, the mechanisms of point defect diffusion and the associated migration energies were reported and compared with previous DFT studies. The energetics and kinetic quantities mentioned above were used in the cluster dynamics model to predict the cluster density as a function of dose rate, dose and temperature and the results were compared to the reported neutron irradiation experiments. The model predictions reveal an accumulation of small sized vacancy loops along with a population of large and growing self-interstitial loops, which closely corresponds to the TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Solute clustering in polycrystals: Unveiling the interplay of grain boundary junction and long-range solute attraction effects

Spectral analysis of local atomic environments has become a powerful tool for studying solute atom segregation and interactions at grain boundaries in nanocrystalline alloys. When applied to individual grain boundaries, the spectral analysis has shown that solute-solute interaction can be either attractive or repulsive, with long-range relative attraction enhancing the likelihood for solute atoms to begin clustering. In this article, we combine this analysis with a new grain-boundary structure descriptor based on grain-boundary atom coordination, to investigate the impact of grain-boundary junctions on solute atom segregation in polycrystals. Specifically, we systematically characterize the tendency of solute clusters to begin forming at various types of ordinary grain boundaries, triple junctions, and high-order junctions in Ag polycrystals containing either Ni or Cu solute atoms. Our findings demonstrate that the formation of solute clusters at grain boundaries is primarily driven by long-range relative solute attraction, rather than short-range solute-solute interactions. Furthermore, this effect is most pronounced near grain-boundary junctions. Our study highlights the multiscale nature of solute segregation at crystalline interfaces and provides new insights into the complex phenomena governing heterogeneous solute segregation in grain-boundary networks.

Grain-boundary junction↗
DOE OSTI2025

Web-based wide-area monitoring platform for ringdown and clustering analytics in power systems

This paper introduces an open-source research platform for monitoring the Mexican interconnected power grid, allowing real-time processing and information extraction of the grid’s dynamic condition. Moreover, the platform is a Python-based development that embeds different ringdown and clustering analytics tools. In the case of ringdown analysis, the modal information can be extracted using some of the most known algorithms, i.e., Prony analysis, eigensystem realization algorithm (ERA), and matrix pencil (MP). For clustering analysis, the coherent behaviour of generator and non-generator buses is provided by applying recent state-of-the-art techniques such as affinity propagation, K-means, hierarchical agglomerative clustering, and typicality data analysis. The results of up to 93 PMUs show that this open-source platform suits researchers’ and engineers’ power system dynamic analysis requirements.

Clustering↗
DOE OSTI2024

Finite-size effects in periodic coupled cluster calculations

Here, we provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Given exact Hartree-Fock orbitals and their corresponding orbital energies, we demonstrate that the correlation energy obtained from the approximate CCD method, after a finite number of fixed-point iterations over the amplitude equation, exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Here $N_k$ is the number of discretization points in the Brillouin zone and characterizes the system size. Under additional assumptions ensuring the convergence of the fixed-point iterations, we demonstrate that the CCD correlation energy also exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculation can be boosted to $\mathcal{O}(N^{-1}_k)$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Coupled cluster and dislocation dynamics modeling of microstructure evolution in irradiated materials

We develop here a coupled cluster and dislocation dynamics framework to study the microstructure evolution of irradiated materials. The framework not only accounts for the three dimensional diffusion of radiation-generated clusters, but also their interaction with dislocation networks and the resultant climb motion of discrete dislocations within finite crystals. The framework is solved with a superposition solution scheme, and is applied to investigate the evolution of the irradiation-induced dislocation loops in zirconium (Zr), considering the effects of various bias factors including the diffusion anisotropy difference (DAD) of interstitials and interstitial clusters, the dislocation bias of defects to discrete dislocation segments, and the production bias of defects from the radiation cascade. We find that the DAD is the most critical factor influencing the kinetics of the loop evolution in Zr, while the recombination/interaction of mobile defects can induce a strong spatial dependence of the loop evolution together with the DAD. Here, the method is also adopted to study the evolution of interstitial $\langle$a$\rangle$ and vacancy $\langle$c$\rangle$ dislocation loop ensembles consistent with the microstructure observed during irradiation-induced growth of Zr. Our findings not only reveal the spatial dependence of the size and ellipticity of the dislocation loops, but also suggest a limit on the anisotropy factor of interstitials to reproduce the co-growth of $\langle$a$\rangle$ and $\langle$c$\rangle$ loops in zirconium, in good agreement with experimental observations and other simulation results.

Bias factors↗