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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Using X-ray spectrum imaging to quantify fission gas in high-burnup UO2 fuel

Analysis of fission gas bubbles (FGBs) in light-water reactor (LWR) fuel is needed to improve the understanding and predictive capability of fuel evolution under normal- and transient conditions. One of the most important parameters of a FGB is the pressure of the gas, primarily Xe, inside it. Bubble volume and location (inter- vs. intragranular) are important considerations as well. However, experimental analysis of such bubbles is challenging due to their small size and embedded nature, and usefulness of the data requires large numbers be analyzed. This paper proposes a method to measure the pressure of Xe bubbles using X-ray spectrum imaging (XSI) in scanning transmission electron microscopy (STEM). From X-ray generation and instrumental parameters, the number of Xe atoms yielding a given number of Xe L-series X-ray counts is estimated, and then from the estimated volume of the bubble the Xe density is estimated, which can then be converted to pressure via an equation-of-state. We apply the method to XSI datasets from high burnup (HBu) fuel from North Anna 1 reactor in as-irradiated and post-LOCA-test conditions and find Xe pressures in the FGBs clustered around 1 GPa.

Parish, Chad [ORNL] (ORCID:0000000312097439)↗
DOE OSTI2024

Advances in ArborX to support exascale applications

ArborX is a performance portable geometric search library developed as part of the Exascale Computing Project (ECP). In this paper, we explore a collaboration between ArborX and a cosmological simulation code HACC. Large cosmological simulations on exascale platforms encounter a bottleneck due to the in-situ analysis requirements of halo finding, a problem of identifying dense clusters of dark matter (halos). This problem is solved by using a density-based DBSCAN clustering algorithm. With each MPI rank handling hundreds of millions of particles, it is imperative for the DBSCAN implementation to be efficient. In addition, the requirement to support exascale supercomputers from different vendors necessitates performance portability of the algorithm. We describe how this challenge problem guided ArborX development, and enhanced the performance and the scope of the library. We explore the improvements in the basic algorithms for the underlying search index to improve the performance, and describe several implementations of DBSCAN in ArborX. Further, we report the history of the changes in ArborX and their effect on the time to solve a representative benchmark problem, as well as demonstrate the real world impact on production end-to-end cosmology simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Spectroscopic Characterization of redMaPPer Galaxy Clusters with DESI

Optical galaxy cluster identification algorithms such as redMaPPer promise to enable an array of astrophysical and cosmological studies, but suffer from biases whereby galaxies in front of and behind a galaxy cluster are mistakenly associated with the primary cluster halo. These projection effects caused by irreducible photometric redshift uncertainty must be quantified to facilitate the use of optical cluster catalogues. We present measurements of galaxy cluster projection effects and velocity dispersion using spectroscopy from the Dark Energy Spectroscopic Instrument. Our findings are as follows: we confirm that the fraction of redMaPPer putative member galaxies mistakenly associated with cluster haloes is richness dependent, being more than twice as large at low richness than high richness; we present the first spectroscopic evidence of an increase in projection effects with increasing redshift, by as much as 25 per cent from $z\sim 0.1$ to $z\sim 0.2$; moreover, we find qualitative evidence for luminosity dependence in projection effects, with fainter galaxies being more commonly far behind clusters than their bright counterparts; finally, we fit the scaling relation between measured mean spectroscopic richness and velocity dispersion, finding an implied linear scaling between spectroscopic richness and halo mass. We discuss further directions for the application of spectroscopic data sets to improve use of optically selected clusters to test cosmological models.

clusters↗
DOE OSTI2026

Robustness of pairwise kinematic Sunyaev–Zel’dovich effect to optical-cluster-selection bias

The pairwise kinematic Sunyaev–Zel’dovich (kSZ) effect measures both the pairwise motion between galaxy groups and clusters and the amount of gas within them, providing a tracer for cosmic growth. To interpret the cosmological information in the kSZ measurements, it is crucial to understand the optical-cluster-selection bias on the kSZ observables. Line-of-sight structures that contribute to both the optical observable (e.g., richness) and the cosmological signal can induce a correlation between these two quantities at a fixed cluster mass. The selection bias arising from this correlation is a key systematic effect for cosmological analyses. For cosmological observables such as cluster abundance and weak lensing, controlling this selection bias may help explain the tension between the DES-Y1 results and the Planck constraints. In order to test for a kSZ effect equivalent of such a bias, we adopted an alternative mock richness based on galaxy counts within cylindrical volumes along the line of sight. We applied the cylindrical count method to hydrodynamical simulations across a wide range of galaxy-selection criteria, assigning richness consistent with DES-Y1 to the mock clusters. When comparing optically selected clusters to mass-selected halos, we find no significant bias on pairwise kSZ signals, pairwise velocities, or optical depth within our uncertainty limits of approximately 16, 10, and 8%, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A study of nuclear structure of light nuclei at the electron–ion collider

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and types of core clusters, and the presence of excess neutrons. Despite the prevalence of tightly bound cluster formations in low-lying states, understanding the correlation between clusters and their formation mechanisms remains incomplete. This exploring study investigates nuclear clustering at the electron–ion collider (EIC) using simulations based on the modified BeAGLE model. By simulating collisions involving e+ 9 Be, e+ 12 C, and e+ 16 O nuclei, we find that the average energy of particles and the system size ratios of particles at forward rapidity exhibit sensitivity to alpha clustering and its various configurations. These findings offer valuable insights into the dynamics of nuclear clustering and its implications for future studies at the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Steric Modulation of Protein‐Mediated Nanoparticle Assembly: Controlling Cluster Size, Polydispersity, and FRET Responses by Rebalancing Short‐ and Long‐Range Interactions

Understanding and manipulating protein-nanoparticle interactions is of broad interest to fields ranging from nanomedicine to the biological fabrication of functional hierarchical materials. This study investigates how steric forces introduced by a pegylated derivative of superfolder green fluorescent protein (sfGFP) that is monofunctional for silica binding modulate the delicate interplay of long-range (electrostatic and van der Waals) and short-range (protein-mediated) interactions in pH-responsive silica nanoparticle (SiNP) assembly by bifunctional silica-binding sfGFP. Increasing the length of the PEG segment and pre-incubating SiNPs with increasing concentrations of pegylated proteins enables precise control over cluster size within the 800–1450 nm range with a sixfold decrease in polydispersity index to a remarkable 0.1 endpoint. Weakening short-range attractive interactions via mutagenesis extends this control to clusters in the 50–250 nm range and reveals that the Förster resonance energy transfer (FRET) efficiency of clusters scales linearly with cluster diameter below 230 nm but increases only by 15% as clusters grow to 1450 nm. Furthermore, these findings enable the development of a system that provides an optical readout to dynamic changes in solution conditions enacted by a combination of pH adjustment and ion charge screening.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Mechanistic implications of excited high-spin states, spin–spin coupling, and differential [2Fe–2S] + cluster temperature relaxations in the electron-bifurcating NfnABC from Thermococcus sibiricus

Electron bifurcation (EB) is a mechanism of biological energy transduction in which multiple oxidation–reduction (redox) reactions are thermodynamically coupled within a single enzyme, enabling the enzyme to harness the excess free energy from an exergonic process to drive an endergonic process. Because of this unprecedented chemistry, there is interest to translate EB principles to artificial and bioengineered systems, but a hurdle is that knowledge pertaining to the fundamental design principles of EB enzymes remains scarce. Here, we investigated the fundamental physical and electronic properties of electron transfer sites in a spectroscopically uncharacterized member of the BfuABC family of EB enzymes, the NADH-dependent reduced-ferredoxin:NADP + oxidoreductase from Thermococcus sibiricus (Tsi NfnABC). Cryo-EM structures of Tsi NfnABC previously demonstrated that it contains twelve redox cofactors: two flavins (one FAD and one FMN), eight [4Fe–4S] clusters, and two [2Fe–2S] clusters. The FMN, one [4Fe–4S] cluster, and one [2Fe–2S] cluster comprise the bifurcating active site termed the electron-bifurcating flavobicluster (BF-FBC), which is found in all BfuABC family members. By using electron paramagnetic resonance spectroscopy, we identified spectral signatures originating from interactions between the FMN radical and [4Fe–4S] + cluster in the BF-FBC and observed temperature dependent behavior of the BF-FBC's [2Fe–2S] + cluster indicative of moderately slow spin–lattice relaxation. Additionally, we uncovered numerous spectral features corresponding to half-integer, S > ½ spin states of [4Fe–4S] + clusters, including one attributable to the consequences of lysine-ligation of a [4Fe–4S] cluster unique to NfnABC. We contextualize these findings to electron transfer theory and NfnABC's structure. Our insights further the understanding of how enzymes are designed to exert control over electron transfer to conduct thermodynamically challenging reactions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Dipole Strength Distribution of 8 He and Decay Characteristics

The weak binding and spatially extended neutron densities characteristic of drip-line nuclei give rise to a distinctive low-energy dipole response. The drip-line nucleus 8 He is the most neutron-rich bound nucleus with a mass-to-charge ratio of 𝐴/𝑍 = 4. We measure the dipole response of 8 He, including for the first time the four-neutron decay channel. A total dipole strength of ∑𝐵⁡(𝐸⁢1)(𝐸*< 15 MeV) = 0.95⁢(16)⁢𝑒 2 fm 2 and a dipole polarizability of 𝛼 𝐷 = 0.61⁢(1) fm 3 are extracted from the differential Coulomb-excitation cross section and compared to state-of-the-art theoretical calculations employing coupled cluster and three-body approaches. We find that the dipole continuum is dominated, even at high excitation energies well above the 4⁢𝑛 decay threshold, by two-neutron emission, pointing to a 6 He + 2⁢𝑛 structure of the excited dipole mode. No indication was found for a 4⁢𝑛 final-state correlation, while pronounced 𝑛⁢𝑛 and 6 He−𝑛 final-state correlations are apparent.

Lehr, C. [Technical University of Darmstadt (Germa↗
DOE OSTI2025

Predicting Dynamic-to-Static Correction Factor from Petrophysical Data and Chemostratigraphy using Unsupervised Machine Learning

Estimating static mechanical properties of stratigraphic layers is critical for optimizing subsurface engineering applications. To estimate dynamic-to-static correction factor F ds (static-to-dynamic Young’s modulus ratio) across the Caney shale interval in Oklahoma, USA, we integrated triaxial test measurements and petrophysical data, including well logs and X-ray fluorescence (XRF) using unsupervised machine learning (ML). We used a novel workflow that includes principal component analysis (PCA) to reduce data set dimensionality of well logs and XRF data sets—both separately and combined—creating three scenarios, and later applied inverse distance weighting (IDW) to derive F ds profiles for these scenarios. Furthermore, we applied K-means clustering on each scenario to predict depositional facies, and built a stiffness zonation profile through chemostratigraphic analysis of the terrigenous elements to validate the predicted F ds . The predicted F ds profile from each scenario using the PCA-IDW method was compared with the constant F ds approach from our previous study by calculating the root mean square error (RMSE). The combined data sets scenario yielded the lowest RMSE value of 0.113, while the RMSE values for the well logs and XRF scenarios were 0.131 and 0.129, respectively. In addition, the predicted F ds from the XRF scenario well-matched the stiffness zonation from the chemostratigraphic analysis that was built using the optimized K-means clustering of nine clusters for that scenario. These methods and findings offer a valuable tool for refining lithological classification and improving the F ds profile, potentially enhancing drilling and stimulation strategies for subsurface energy engineering applications.

clastic rock↗
DOE OSTI2025

Examining Clustered MCSs and Their Precipitation Significance Over Global Land MCS Hotspots

Multiple independent mesoscale convective systems (MCSs) can occur closely in space and time, subjecting common geographic regions to multiple precipitation events over short periods. Motivated by an earlier study highlighting significant hydrological impacts of clustered MCSs in the US, we extend the analysis to seven global continental MCS hotspots using a 20‐year global MCS data set. Our findings reveal that (a) 40%–80% of MCSs occur in clusters, depending on the region; (b) clustered MCSs exhibit larger rainfall areas and higher mean areal rainfall, with the highest values observed in Argentina and India; and (c) clustered MCSs contribute increasing fractions to more extreme 24‐ and 72‐hr precipitation events across all regions. Our results underscore the critical role of clustered MCSs in driving hydrological extremes over global land regions and highlight the need to better understand how their formation mechanisms differ from non‐clustered events across the globe.

Hu, Huancui [Pacific Northwest National Laboratory↗
DOE OSTI2024

Modest set of simulations of local-type primordial non-Gaussianity in the DESI era

A measurement of a primordial non-Gaussianity (PNG) signal through late- or early-Universe probes has the potential to transform our understanding of the physics of the primordial Universe. While large-scale structure observables in principle contain vital information, interpreting these measurements is challenging due to poorly understood astrophysical effects. Luckily, N-body simulations, such as the abacuspng set presented in this study, consisting of 9 boxes, each of size L box = 2 Gpc/h and particle mass of 1.01 × 10 10 M ⊙ /h, provide a viable path forward. As validation, we find good agreement between the simulations and our expectations from one-loop perturbation theory (PT) and the "separate universe" method for the matter bispectrum, matter power spectrum and the halo bias parameter associated with PNG, b φ . As a science application, here we investigate the link between halo assembly bias and b φ for halo properties known to play a vital role in accurately predicting galaxy clustering: concentration, shear (environment), and accretion rate. We find a strong response for all three parameters, suggesting that the connection between b φ and the assembly history of halos needs to be taken into account by future PNG analyses. We further perform the first study of the b φ parameter from fits to early DESI data of the luminous red galaxy (LRG) and quasistellar object (QSO) samples and comment on the effect on f NL constraints for the allowed galaxy-halo models (note that σ[f NL ]∝ $\frac{σ[b_φ]}{b_φ}$). We find that the error on f NL is 15, 8, 7 for the LRGs at z = 0.5 and z = 0.8 and QSOs at z = 1.4, respectively, suggesting that a thorough understanding of galaxy assembly bias is warranted so as to perform robust high-precision analysis of local-type PNG with future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Intense formation of secondary ultrafine particles from Amazonian vegetation fires and their invigoration of deep clouds and precipitation

New particle formation (NPF) in fire smoke is thought to be unlikely due to large condensation and coagulation sinks that scavenge molecular clusters. We analyze aircraft measurements over the Amazon and find that fires significantly enhance NPF and ultrafine particle (UFP < 50 nm diameter) numbers compared to background conditions, contrary to previous understanding. We identify that the nucleation of dimethylamine with sulfuric acid, which is aided by the formation of extremely low volatility organics in biomass-burning smoke, can overcome the large condensation and coagulation sinks and explain aircraft observations. We show that freshly formed clusters rapidly grow to UFP sizes through biomass-burning secondary organic aerosol formation, leading to a 10-fold increase in UFP number concentrations. Here, we find a contrasting effect of UFPs on deep convective clouds compared to the larger particles from primary emissions for the case investigated here. UFPs intensify the deep convective clouds and precipitation due to increased condensational heating, while larger particles delay and reduce precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Weak lensing mass-richness relation of redMaPPer clusters in LSST DESC DC2 simulations

Cluster scaling relations are key ingredients in cluster abundance-based cosmological studies. In optical cluster cosmology, where clusters are detected through their richness, cluster-weak gravitational lensing has proven to be a powerful tool to constrain the cluster mass-richness relation. This work is conducted as part of the Dark Energy Science Collaboration (DESC), which aims to analyze the Legacy Survey of Space and Time (LSST) of the Vera C. Rubin Observatory, starting in 2026. Cluster properties inferred from weak lensing, such as mass, suffer from several sources of bias. In this paper, we aim to test the impact of modeling choices and observational systematics in cluster lensing on the inference of the mass-richness relation. We constrained the mass-richness relation of 3600 clusters detected by the redMaPPer algorithm in the cosmoDC2 extragalactic mock catalog of the LSST DESC DC2 simulation, covering 440 deg 2 , using number count measurements and either stacked weak lensing profiles or mean cluster masses in several intervals of richness (20 ≤ λ ≤ 200) and redshift (0.2 ≤ z ≤ 1). We provide the first constraints on the redMaPPer cluster mass-richness relation detected in cosmoDC2. We find that for an LSST-like source galaxy density, our constraints are robust to changes in the concentration-mass relation, as well as the dark matter density profile modeling choices, when source redshifts and shapes are perfectly known. We find that photometric redshift uncertainties can introduce bias at the 1σ level, which could be mitigated by an overall correction factor fitted jointly with the scaling parameters. We find that including positive shear-richness covariance in the fit shifts the results by up to 0.5σ. Our constraints also offer a fair comparison to a fiducial mass-richness relation, obtained from matching cosmoDC2 halo masses to redMaPPer-detected cluster richness results.

galaxy clusters↗
DOE OSTI2026

Size-dependent femtosecond proton transfer in protonated methanol clusters

Methanol clusters (CH 3 OH) n are prototypical hydrogen-bonded systems that bridge isolated molecules and bulk liquid methanol. Strong-field ionization of these clusters can trigger ultrafast charge migration, proton transfer, and isomerization; however, the onset timescales of these pathways remain largely unexplored despite extensive steady-state mass-spectrometric evidence for protonation and chemical rearrangement. Here we use femtosecond time-resolved strong-field ionization and disruptive probing to directly track the early-time dynamics of methanol clusters. Transient mass spectra yield size-dependent timescales for the formation of protonated clusters H + (CH 3 OH) n (n = 1–3) and an associated CHO˙ + radical cation. We find that both proton-transfer and subsequent stabilization become markedly faster with increasing cluster size. These measurements establish methanol clusters as a complementary benchmark to water for understanding ionization-initiated proton motion and chemical reorganization in hydrogen-bonded liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interacting dark sector within ETHOS: Cosmological constraints from SPT cluster abundance with DES and HST weak lensing data

We use galaxy cluster abundance measurements from the South Pole Telescope enhanced by multicomponent matched filter confirmation and complemented with mass information obtained using weak-lensing data from Dark Energy Survey Year 3 (DES Y3) and targeted Hubble Space Telescope observations for probing deviations from the cold dark matter paradigm. Concretely, we consider a class of dark sector models featuring interactions between dark matter (DM) and a dark radiation (DR) component within the framework of the effective theory of structure formation (ETHOS). We focus on scenarios that lead to power suppression over a wide range of scales, and thus can be tested with data sensitive to large scales, as realized, for example, for DM–DR interactions following from an unbroken non-Abelian 𝑆⁢𝑈⁡(𝑁) gauge theory (interaction rate with power-law index 𝑛 = 0 within the ETHOS parametrization). Cluster abundance measurements are mostly sensitive to the amount of DR interacting with DM, parametrized by the ratio of DR temperature to the cosmic microwave background (CMB) temperature, 𝜉 DR = 𝑇 DR /𝑇 CMB . We find an upper limit 𝜉 DR < 17% at 95% credibility. When the cluster data are combined with Planck 2018 CMB data along with baryon acoustic oscillation (BAO) measurements we find 𝜉 DR < 10%, corresponding to a limit on the abundance of interacting DR that is around 3 times tighter than that from CMB + BAO data alone. We also discuss the complementarity of weak lensing informed cluster abundance studies with probes sensitive to smaller scales, explore the impact on our analysis of massive neutrinos, and comment on a slight preference for the presence of a nonzero interacting DR abundance, which enables a physical solution to the 𝑆 8 tension.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Gating Single Molecules with Counterions

We report atomic-scale gating and visualization of local charge distribution within individual rare-earth-based molecular complexes on a metallic surface. The complexes are formed by a positively charged lanthanum ion coordinated to a (pcam)3 molecule and a negatively charged counterion trapped underneath via electrostatic interactions on a Au(111) surface. Local gating is performed by adding an additional negatively charged counterion to one side of the complex, which results in the redistribution of charges within the complex and a positive shift of the frontier orbitals. This is caused by the internal Stark effect induced by the added counterion. This effect is directly captured using tunneling spectroscopy and spectroscopic mapping at 5 K substrate temperature. The polarizability of the complex is corroborated by density functional theory and analytical calculations based on experimental findings. Furthermore, the influence of charge polarization on nearby complexes is investigated in a cluster purposely assembled using three complexes, which reveals maintaining the charge states as in single complexes. These findings will enable the design of robust charged rare-earth complexes to be tailored for potential solid-state applications.

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

Can mesoscale models capture the effect from cluster wakes offshore?

Long wakes from offshore wind turbine clusters can extend tens of kilometers downstream, affecting the wind resource of a large area. Given the ability of mesoscale numerical weather prediction models to capture important atmospheric phenomena and mechanisms relevant to wake evolution, they are often used to simulate wakes behind large wind turbine clusters and their impact over a wider region. Yet, uncertainty persists regarding the accuracy of representing cluster wakes via mesoscale models and their wind turbine parameterizations. Here, we evaluate the accuracy of the Fitch wind farm parameterization in the Weather Research and Forecasting model in capturing cluster-wake effects using two different options to represent turbulent mixing in the planetary boundary layer. To this end, we compare operational data from an offshore wind farm in the North Sea that is fully or partially waked by an upstream array against high-resolution mesoscale simulations. In general, we find that mesoscale models accurately represent the effect of cluster wakes on front-row turbines of a downstream wind farm. However, the same models may not accurately capture cluster-wake effects on an entire downstream wind farm, due to misrepresenting internal-wake effects.

17 WIND ENERGY↗
DOE OSTI2024

The SRG/eROSITA All-Sky Survey: Optical identification and properties of galaxy clusters and groups in the western galactic hemisphere

The first SRG/eROSITA All-Sky Survey (eRASS1) provides the largest intracluster medium-selected galaxy cluster and group catalog covering the western Galactic hemisphere. Compared to samples selected purely on X-ray extent, the sample purity can be enhanced by identifying cluster candidates using optical and near-infrared data from the DESI Legacy Imaging Surveys. Using the red-sequence-based cluster findereROMaPPer, we measured individual photometric properties (redshiftz λ , richnessλ, optical center, and BCG position) for 12000 eRASS1 clusters over a sky area of 13 116 deg 2 , augmented by 247 cases identified by matching the candidates with known clusters from the literature. The median redshift of the identified eRASS1 sample isz= 0.31, with 10% of the clusters atz> 0.72. The photometric redshifts have an accuracy ofδz/(1 +z) ≲ 0.005 for 0.05 specand velocity dispersionσ) were measured a posteriori for a subsample of 3210 and 1499 eRASS1 clusters, respectively, using an extensive compilation of spectroscopic redshifts of galaxies from the literature. We infer that the primary eRASS1 sample has a purity of 86% and optical completeness >95% forz> 0.05. For these and further quality assessments of the eRASS1 identified catalog, we applied our identification method to a collection of galaxy cluster catalogs in the literature, as well as blindly on the full Legacy Surveys covering 24069 deg 2 . Using a combination of these cluster samples, we investigated the velocity dispersion-richness relation, finding that it scales with richness as log(λ norm ) = 2.401 × log(σ) − 5.074 with an intrinsic scatter ofδ in = 0.10 ± 0.01 dex. The primary product of our work is the identified eRASS1 cluster catalog with high purity and a well-defined X-ray selection process, opening the path for precise cosmological analyses presented in companion papers.

Astronomy & Astrophysics↗