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DOE OSTI2025

Elucidating the geometric and electronic structure of a fully sulfided analog of an Anderson polyoxomolybdate cluster

The catalytic activity of transition metal sulfide (TMS) clusters in small molecule activation, redox transformations, and charge transfer has inspired the design of novel TMS-based materials for energy-related catalysis and chemical applications. Polyoxometalates (POMs), known for their structural diversity, can in principle be transformed into TMS clusters; however, fully sulfided analogs are rarely isolated, likely due to the strong tendency of uncapped TMS clusters to agglomerate. Here, we report the geometric and electronic structure of a capping ligand-free fully sulfided analog of heptamolybdate Anderson POM [Mo VI 7 O 24 ] 6− , synthesized through the sulfidation of a nanoconfined POM secured within a porous Zr-metal organic framework (NU-1000). A combined computational and experimental analysis indicates that the sulfided counterpart of the Anderson POM is geometrically and electronically more sophisticated than the parent POM. Comparison of experimental pair distribution function (PDF) data with computational simulations confirms that, unlike the oxygen-only [Mo VI 7 O 24 ] 6− cluster, the [Mo IV 7 (μ 3 -S) 6 (μ 2 -SH) 6 (S 2 ) 6 ] 2− polythiometalate (PTM) exhibits diverse sulfur anions (S 2− , HS − , S 2 2− ). DFT calculations indicate that H 2 S acts as a reducing agent, and together with terminal disulfide (S 2 2− ) ligands in the PTM structure, facilitates the complete reduction of all seven Mo VI centers in the parent POM to Mo IV . These findings are supported by X-ray photoelectron spectroscopy (XPS), which confirms exclusive Mo IV , and elemental analysis, which shows quantitative sulfur incorporation. Difference envelope density (DED) mapping further reveals that the PTM clusters are spatially confined within the MOF pores, preventing agglomeration and preserving molecular integrity.

Rabbani, S. M. Gulam [The Ohio State University, C↗
DOE OSTI2021

Anomaly detection in Hyper Suprime-Cam galaxy images with generative adversarial networks

ABSTRACT The problem of anomaly detection in astronomical surveys is becoming increasingly important as data sets grow in size. We present the results of an unsupervised anomaly detection method using a Wasserstein generative adversarial network (WGAN) on nearly one million optical galaxy images in the Hyper Suprime-Cam (HSC) survey. The WGAN learns to generate realistic HSC-like galaxies that follow the distribution of the data set; anomalous images are defined based on a poor reconstruction by the generator and outlying features learned by the discriminator. We find that the discriminator is more attuned to potentially interesting anomalies compared to the generator, and compared to a simpler autoencoder-based anomaly detection approach, so we use the discriminator-selected images to construct a high-anomaly sample of ∼13 000 objects. We propose a new approach to further characterize these anomalous images: we use a convolutional autoencoder to reduce the dimensionality of the residual differences between the real and WGAN-reconstructed images and perform UMAP clustering on these. We report detected anomalies of interest including galaxy mergers, tidal features, and extreme star-forming galaxies. A follow-up spectroscopic analysis of one of these anomalies is detailed in the Appendix; we find that it is an unusual system most likely to be a metal-poor dwarf galaxy with an extremely blue, higher-metallicity H ii region. We have released a catalogue with the WGAN anomaly scores; the code and catalogue are available at https://github.com/kstoreyf/anomalies-GAN-HSC; and our interactive visualization tool for exploring the clustered data is at https://weirdgalaxi.es.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Updated neutrino mass constraints from galaxy clustering and CMB lensing-galaxy cross-correlation measurements

In this work, we revisit cosmological constraints on the sum of the neutrino masses Σm v from a combination of full-shape BOSS galaxy clustering [P(k)] data and measurements of the cross-correlation between Planck Cosmic Microwave Background (CMB) lensing convergence and BOSS galaxy overdensity maps [$C_{l}^{kg}$], using a simple but theoretically motivated model for the scale-dependent galaxy bias in auto- and cross-correlation measurements. We improve upon earlier related work in several respects, particularly through a more accurate treatment of the correlation and covariance between P(k) and $C_{l}^{kg}$ measurements. When combining these measurements with Planck CMB data, we find a 95% confidence level upper limit of Σm v sum of neutrino masses < 0.14 eV, while slightly weaker limits are obtained when including small-scale ACTPol CMB data, in agreement with our expectations. We confirm earlier findings that (once combined with CMB data) the full-shape information content is comparable to the geometrical information content in the reconstructed BAO peaks given the precision of current galaxy clustering data, discuss the physical significance of our inferred bias and shot noise parameters, and perform a number of robustness tests on our underlying model. While the inclusion of $C_{l}^{kg}$ measurements does not currently appear to lead to substantial improvements in the resulting Σm v of neutrino mass constraints, we expect the converse to be true for near-future galaxy clustering measurements, whose shape information content will eventually supersede the geometrical one.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Weak-lensing Analysis of X-Ray-selected XXL Galaxy Groups and Clusters with Subaru HSC Data

We present a weak-lensing analysis of X-ray galaxy groups and clusters selected from the XMM-XXL survey using the first-year data from the Hyper Suprime-Cam (HSC) Subaru Strategic Program. Our joint weaklensing and X-ray analysis focuses on 136 spectroscopically confirmed X-ray-selected systems at 0.031 6 z 6 1.033 detected in the 25 deg2 XXL-N region, which largely overlaps with the HSC-XMM field. With high-quality HSC weak-lensing data, we characterize the mass distributions of individual clusters and establish the concentration–mass (c–M) relation for the XXL sample, by accounting for selection bias and statistical effects and marginalizing over the remaining mass calibration uncertainty. We find the mass-trend parameter of the c–M relation to be β = -0.07 ± 0.28 and the normalization to be c200 = 4.8 ± 1.0 (stat) ± 0.8 (syst) at M 200 = 1014h -1M and z = 0.3. We find no statistical evidence for redshift evolution. Our weaklensing results are in excellent agreement with dark-matter-only c–M relations calibrated for recent ΛCDM cosmologies. The level of intrinsic scatter in c200 is constrained as σ(ln c 200 ) < 24% (99.7% CL), which is smaller than predicted for the full population of ΛCDM halos. This is likely caused in part by the X-ray selection bias in terms of the cool-core or relaxation state. We determine the temperature–mass (TX–M 500 ) relation for a subset of 105 XXL clusters that have both measured HSC lensing masses and X-ray temperatures. The resulting TX–M 500 relation is consistent with the self-similar prediction. Our TX–M 500 relation agrees with the XXL DR1 results at group scales but has a slightly steeper mass trend, implying a smaller mass scale in the cluster regime. The overall offset in the TX–M 500 relation is at the ~ 1.5σ level, corresponding to a mean mass offset of (34 ± 20)%. We also provide bias-corrected, weak-lensing-calibrated M 200 and M 500 mass estimates of individual XXL clusters based on their measured X-ray temperatures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ARENA: Asynchronous Reconfigurable Accelerator Ring to Enable Data-Centric Parallel Computing

The next generation HPC and data centers are likely to be reconfigurable and data-centric due to the trend of hardware specialization and the emergence of data-driven applications. In this work, we propose ARENA – an asynchronous reconfigurable accelerator ring architecture as a potential scenario on how the future HPC and data centers will be like. Despite using the coarse-grained reconfigurable arrays (CGRAs) as the substrate platform, our key contribution is not only the CGRA-cluster design itself, but also the ensemble of a new architecture and programming model that enables asynchronous tasking across a cluster of reconfigurable nodes, so as to bring specialized computation to the data rather than the reverse. We presume distributed data storage without asserting any prior knowledge on the data distribution. Hardware specialization occurs at runtime when a task finds the majority of data it requires are available at the present node. In other words, we dynamically generate specialized CGRA accelerators where the data reside. The asynchronous tasking for bringing computation to data is achieved by circulating the task token, which describes the dataflow graphs to be executed for a task, among the CGRA cluster connected by a fast ring network. Evaluations on a set of HPC and data-driven applications across different domains show that ARENA can provide better parallel scalability with reduced data movement (53.9 percent). Compared with contemporary compute-centric parallel models, ARENA can bring on average 4.37× speedup. The synthesized CGRAs and their task-dispatchers only occupy 2.93mm 2 chip area under 45nm process technology and can run at 800MHz with on average 759.8mW power consumption. ARENA also supports the concurrent execution of multi-applications, offering ideal architectural support for future high-performance parallel computing and data analytics systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A pair of early- and late-forming galaxy cluster samples: A novel way of studying halo assembly bias assisted by a constrained simulation

The halo assembly bias, a phenomenon referring to dependencies of the large-scale bias of a dark matter halo other than its mass, is a fundamental property of the standard cosmological model. First discovered in 2005 from the Millennium Run simulation, it has been proven very difficult to be detected observationally, with only a few convincing claims of detection so far. The main obstacle lies in finding an accurate proxy of the halo formation time. In this study, by utilizing a constrained simulation that can faithfully reproduce the observed structures larger than 2 Mpc in the local universe, for a sample of 634 massive clusters at z ≤ 0.12, we found their counterpart halos in the simulation and used the mass growth history of the matched halos to estimate the formation time of the observed clusters. This allowed us to construct a pair of early- and late-forming clusters, with a similar mass as measured via weak gravitational lensing, and large-scale biases differing at the ≈3σ level, suggestive of the signature of assembly bias, which is further corroborated by the properties of cluster galaxies, including the brightest cluster galaxy and the spatial distribution and number of member galaxies. Our study paves a way to further detect assembly bias based on cluster samples constructed purely on observed quantities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Quantifying uncertainties in α -nucleus reaction dynamics informed from first principles

The ab initio symmetry-adapted no-core shell model is a microscopic many-body method which naturally describes challenging collective and clustering features of atomic nuclei. Wave functions and observables computed with realistic nucleon-nucleon forces in this framework are tied to first principles, and are hence well-suited for rigorous uncertainty quantification. We discuss α-deuteron and α- 12 C cluster potentials informed by symmetry-adapted calculations, and propagate uncertainties in the effective binary cluster method as well as those in the nuclear interaction to reaction observables, namely scattering phase shifts, cross sections, partial widths and resonance energies. Here, we find that the overall uncertainties are dominated by those originating in the underlying nuclear force, speaking to the need for tighter constraints on realistic nucleon-nucleon interactions.

Ab initio↗
DOE OSTI2026

Weak Lensing Mass Calibration of the ACT DR5 Galaxy Clusters with the DES Year 3 Weak Lensing Data

We use weak gravitational lensing measurements from Year 3 Dark Energy Survey data to calibrate the masses of 443 galaxy clusters selected via the Sunyaev-Zel'dovich effect from Atacama Cosmology Telescope Data Release 5 maps of the cosmic microwave background. We incorporate redshift and SZ measurements for individual clusters into a hierarchical model for the stacked lensing signals and perform Bayesian analyses to constrain the hydrostatic mass bias of the clusters. Our treatment of systematic uncertainties includes a prescription for measuring and accounting for the weak lensing boost factor, consideration of a miscentering effect, as well as marginalization over uncertainties in the source galaxy photometric redshift distributions and shear calibration. The resultant constraints on the normalization of the mass-observable relation have a precision of approximately 7%, with the mean WL halo mass of M $_{500c}$ = 5.4 × 10$^{14}$ M $_{⊙}$. We measure the bias between the true cluster mass and the mass estimated from the SZ signal based on an X-ray-calibrated scaling relation assuming hydrostatic equilibrium, to be 1 - b = 0.74$^{+0.06}$ $_{-0.05}$ over the full sample. When splitting the clusters into high (z = 0.43-0.70) and low (z = 0.15-0.43) redshift bins, we measure 1 - b = 0.58$^{+0.06}$ $_{-0.05}$ and 0.81$^{+0.08}$ $_{-0.06}$, respectively. When introducing additional freedom in redshift and mass to the hydrostatic bias model, we find that 1 - b decreases with redshift (with the power law of -1.8$^{+0.5}$ $_{-0.6}$, 99.95% confidence), consistent with findings from other recent studies, while we do not find any significant trend in mass. We also demonstrate that our result is robust against various systematics such as a scale cut, priors on baryonic and miscentering parameters, and degree of scatter in mass-observable relation. The weak-lensing mass calibration presented in this study will be a useful tool for using the ACT clusters as probes of astrophysics, and as a step towards using their abundance as a cosmological probe.

Shin, T. [Carnegie Mellon U.] (ORCID:0000000263895↗
DOE OSTI2020

The soft drop groomed jet radius at NLL

We present results for the soft drop groomed jet radius R g at next-to-leading logarithmic accuracy. The radius of a groomed jet which corresponds to the angle between the two branches passing the soft drop criterion is one of the characteristic observables relevant for the precise understanding of groomed jet substructure. We establish a factorization formalism that allows for the resummation of all relevant large logarithms, which is based on demonstrating the all order equivalence to a jet veto in the region between the boundaries of the groomed and ungroomed jet. Non-global logarithms including clustering effects due to the Cambridge/Aachen algorithm are resummed to all orders using a suitable Monte Carlo algorithm. We perform numerical calculations and find a very good agreement with Pythia 8 simulations. We provide theoretical predictions for the LHC and RHIC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Formation of carbon homonuclear bonds in β-SiC under neutron irradiation at various temperatures and neutron doses

To elucidate radiation defect processes in SiC, Raman spectroscopy was systematically applied to high-purity, polycrystalline β-SiC that was neutron irradiated at a range of temperature and dose conditions. The analysis specifically focused on formation of carbon homonuclear bonds by irradiation; these bonds were indicated by D and G bands and amorphous carbon peaks. Intensity of the carbon peaks relative to SiC peaks significantly decreased in the case of high temperature and/or high neutron dose of 500 °C to 29 displacements per atom (dpa) and about 800 °C to 1.38 and 29 dpa. The absence of carbon bond peaks under those conditions was explained by growth of stoichiometric defect clusters, consistent with previous atomistic simulations on SiC defect stability. The lack of Raman bands associated with carbon clusters under high-temperature and high-dose radiation conditions accounts for the resistance of SiC to phase separation under irradiation. The findings further suggest that material compositions and chemical properties that are inherently resistant to chemical disordering under high-dose radiation conditions are indicative of the long-term durability of ceramic compounds in radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-energy ion irradiation effects and distinctive features of color center generation in yttria-stabilized zirconia driven by structural discrepancy

Regarding a requirement for inert matrix fuel (IMF) to burn minor actinides and plutonium and high-level waste immobilization, Yttria-stabilized zirconia (ZrO 2 -6.5 wt% Y 2 O 3 ) (YSZ) crystals with cubic phase are selected to comprehensively evaluate the irradiation resistance by irradiation-induced structural discrepancies across multiple energy conditions. Electronic excitation and nuclear collisions reveal distinct color centers, influenced by varying component ratios that reflect their formation mechanisms. Key factors driving ultra-fast structural transitions include collision cascades, pressure waves, and energy dissipation from electronic excitation. In this work, we find that in the electronic energy loss (E ele )-dominant region, internal latent tracks with unique surface nanostructures emerge, distinct from the defect clusters seen in the nuclear energy loss (E nuc )-dominant region, while the threshold for latent track formation and melting are identified. In conclusion, structural discrepancies driven by different energy-loss mechanisms promote the generation of singly ionized and nearest-neighbor doubly ionized oxygen vacancies, which respectively dominate the formation of F⁺ and T-centers, resulting in bandgap narrowing (4.80 eV → 4.73 eV), and furthermore triggering visible light emission (2.17 eV → 2.20 eV) in irradiated YSZ crystals, thus, enabling the design of novel irradiation-tailored material functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unsupervised Clustering of Microseismic Events and Focal Mechanism Analysis at the CO 2 Injection Site in Decatur, Illinois

Characterization of induced microseismicity at a carbon dioxide (CO 2 ) storage site is critical for preserving reservoir integrity and mitigating seismic hazards. We apply a multilevel machine learning (ML) approach that combines the nonnegative matrix factorization and hidden Markov model to extract spectral representations of microseismic events and cluster them to identify seismic patterns at the Illinois Basin-Decatur Project. Unlike traditional waveform correlation methods, this approach leverages spectral characteristics of first arrivals to improve event classification and detect previously undetected planes of weakness. By integrating ML-based clustering with focal mechanism analysis, we resolve small-scale fault structures that are below the detection limits of conventional seismic imaging. Our findings reveal temporal bursts of microseismicity associated with brittle failure, providing insights into the spatio-temporal evolution of fault reactivation during CO 2 injection. This approach enhances seismic monitoring capabilities at CO 2 injection sites by improving fault characterization beyond the resolution of standard geophysical surveys.

Willis, Rachel Marie [Sandia National Laboratories↗
DOE OSTI2023

Emergent geometry and duality in the carbon nucleus

Abstract The carbon atom provides the backbone for the complex organic chemistry composing the building blocks of life. The physics of the carbon nucleus in its predominant isotope, 12 C, is similarly full of multifaceted complexity. Here we provide a model-independent density map of the geometry of the nuclear states of 12 C using the ab initio framework of nuclear lattice effective field theory. We find that the well-known but enigmatic Hoyle state is composed of a “bent-arm” or obtuse triangular arrangement of alpha clusters. We identify all of the low-lying nuclear states of 12 C as having an intrinsic shape composed of three alpha clusters forming either an equilateral triangle or an obtuse triangle. The states with the equilateral triangle formation also have a dual description in terms of particle-hole excitations in the mean-field picture.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Localized high-concentration electrolytes get more localized through micelle-like structures

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having a complex chemical composition and atomistic solvation structures, leaving a knowledge gap of the microstructural characteristics. Here, we reveal a unique micelle-like structure in a localized high-concentration electrolyte, in which the solvent acts as a surfactant between an insoluble salt in a diluent. The miscibility of the solvent with the diluent and simultaneous solubility of the salt results in a micelle-like structure with a smeared interface and an increased salt concentration at the centre of the salt–solvent clusters that extends the salt solubility. These intermingling miscibility effects have temperature dependencies, wherein a typical localized high-concentration electrolyte peaks in localized cluster salt concentration near room temperature and is used to form a stable solid–electrolyte interphase on a Li metal anode. Importantly, these findings serve as a guide to predicting a stable ternary phase diagram and connecting the electrolyte microstructure with electrolyte formulation and formation protocols of solid–electrolyte interphases for enhanced battery cyclability.

25 ENERGY STORAGE↗
DOE OSTI2021

Exploring electron beam induced atomic assembly via reinforcement learning in a molecular dynamics environment

We report atom-by-atom assembly of functional materials and devices is perceived as one of the ultimate targets of nanotechnology. Recently it has been shown that the beam of a scanning transmission electron microscope can be used for targeted manipulation of individual atoms. However, the process is highly dynamic in nature rendering control difficult. One possible solution is to instead train artificial agents to perform the atomic manipulation in an automated manner without need for human intervention. As a first step to realizing this goal, we explore how artificial agents can be trained for atomic manipulation in a simplified molecular dynamics environment of graphene with Si dopants, using reinforcement learning. We find that it is possible to engineer the reward function of the agent in such a way as to encourage formation of local clusters of dopants under different constraints. This study shows the potential for reinforcement learning in nanoscale fabrication, and crucially, that the dynamics learned by agents encode specific elements of important physics that can be learned.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Is Jet Re-orientation the Elusive Trigger for Star Formation Suppression in Radio Galaxies?

Abstract Jet re-orientation associated with the time evolution of radio quasars explains the formation of X-shaped radio galaxies and their preference for isolated environments. But since X-shaped radio galaxies are generally not found in dense environments (e.g., groups/clusters), the jet re-orientation phenomenon for radio galaxies in groups and clusters has been ignored. We take a closer look at the re-orientation of FRI jets with respect to FRII jets, and find that it may constitute the as-yet unidentified trigger for star formation suppression in radio galaxies. We show how the recently explored radio “red geyser” galaxies can be interpreted in this context and ultimately reveal a deeper understanding of why FRII radio galaxies are on one side of the star formation enhancement/suppression divide compared to FRI radio galaxies.

Astronomy & Astrophysics↗
DOE OSTI2026

Primary defect production from molecular dynamics simulations of high-energy displacement cascades in NbMoTaW alloys

In this work, we report on large-scale molecular-dynamics (MD) simulations of displacement cascades in equiatomic NbMoTaW alloys at PKA energies ranging from 0.15 to 150 keV. We find defect production to be strongly dependent on recoil energy, scaling sublinearly up to 10 keV, and linearly thereafter. We find the sublinear regime to be defined by low values of surviving Frenkel pairs, typically found as isolated point defects or small defect clusters, while at higher recoil energies dense cascades become more frequent, leading to splitting into subcascades and the production of relatively large prismatic-dislocation loops with ⟨111⟩ and ⟨001⟩ Burgers vectors. These loops immobilize large fractions of defects, leading to a rapid growth of the number of surviving defects in the linear regime. We also anneal post-cascade defect configurations using object-kinetic Monte Carlo (OKMC) simulations to account for intracascade recombination on time scales not accessible to MD simulations. Cascade annealing is strongly temperature dependent, with the OKMC simulations only showing significant recovery at 1000 K but not below. Our results are in general agreement with existing published data for refractory concentrated alloys.

Zhou, Xinran [Lawrence Berkeley National Laborator↗
DOE OSTI2020

Control of spin dynamics in artificial honeycomb spin-ice-based nanodisks

In this paper, we report the experimental and theoretical characterization of the angular-dependent spin dynamics in arrays of ferromagnetic nanodisks arranged on a honeycomb lattice. The magnetic field and microwave frequency dependence, measured by broadband ferromagnetic resonance, reveal a rich spectrum of modes that is strongly affected by the microstate of the network. Based on symmetry arguments with respect to the external field, we show that certain parts of the ferromagnetic network contribute to the detected signal. A comparison of the experimental data with micromagnetic simulations reveals that different subsections of the lattice predominantly contribute to the high-frequency response of the array. This is confirmed by optical characterizations using microfocused Brillouin light scattering. Furthermore, we find indications that nucleation and annihilation of vortexlike magnetization configurations in the low-field range affect the dynamics, which is different from clusters of ferromagnetic nanoellipses. Our work opens up new perspectives for designing magnonic devices that combine geometric frustration in gyrotropic vortex crystals at low frequencies with magnonic crystals at high frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗