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DOE OSTI2024

Challenges for monitoring and data analytics in a leadership public data repository

The availability and disposition of data has assumed increasing importance in large-scale computational science. Data repositories are evolving to meet new classes of requirements: compliance with government access guidelines, support for reproducibility of experimental results, and long-term availability of data products. The Constellation public data repository at the Oak Ridge Leadership Computing Facility faces these issues while being situated in one of the most productive data centers in the world. While monitoring and operational data analysis are ingrained in the operation of the OLCF’s large-scale high performance computing platforms, data repositories do not have this history of support. Problems faced by Constellation range from data size (over 7 petabytes in current holdings) to analytic complexity (detailed curation is both absolutely necessary for many data sets and absolutely impossible for humans to accomplish in any practical manner) to deployment environment (OLCF storage resources are oriented toward the needs of the compute platforms). In this paper we describe some of the challenges for collecting monitoring and analytic data from a leadership public data repository. We also discuss various strategies we are pursuing in order to address these challenges, from manual data collection to plans for introducing machine learning-based curatorial techniques.

Widener, Patrick [ORNL] (ORCID:0000000258820816)↗

DOE OSTI2026

Physics-aware adaptive checkpointing with shadow systems for nonlinear PDE simulations

Large-scale simulations of nonlinear partial differential equations (PDEs) that exhibit strongly transient behavior and pattern-forming dynamics produce enormous amounts of data, which, even with modern storage systems, cannot be stored for later curation. Current I/O strategies either write dense time series of snapshots, which is often prohibitive in I/O and storage, or store a few checkpoints that enable restart but incur expensive recomputation cost and provide no control over post-restart error growth, especially when lossy compression is used. Moreover, most, if not all, existing strategies take no account of the actual physical state of the system. Here, we present a simple physics-aware I/O framework in which a low-cost shadow system adaptively triggers lossy checkpoints when the shadow system deviates from the fine-scale simulation. The shadow system can be a coarsened replica of the fine-scale simulation that evolves concurrently. This means that checkpoints are taken based on the physical state of the system: fewer checkpoints are triggered when the system is quiescent while more are taken when the system undergoes a rapid change. This type of behavior is observed in many systems such as Brusselator and FitzHugh–Nagumo. We illustrate that our framework maintains stable restarts, keeps fine-scale restart errors bounded by shadow errors, and reconstructs the time history with significantly lower error and storage than interpolating fixed-interval snapshots, with low-cost shadow replay and modest online synchronization overhead.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

DOE OSTI2022

Nuclide inventory validation: radiochemical assay data quality and modeling challenges in benchmark models development

Oak Ridge National Laboratory is conducting radiochemical assay experiments, using high-precision analytical protocols validated with a comprehensive quality assurance plan, to expand the nuclide inventory validation basis for high burnup spent nuclear fuel. Preliminary measurement data for key actinides and fission products in two pressurized water reactor spent fuel samples are being used to investigate the impact of measurement data uncertainty on the sample burnup estimation. These measurement data are also being used to examine the impact of assumptions applied when developing best-estimate computational models to simulate fuel irradiation history. The simulations are being performed using depletion capabilities in the SCALE code system. Comparison of calculated and measured nuclide concentrations shows good agreement for the considered nuclides. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Probing the matter-dominated expansion with multi-redshift Lyman-$α$ BAO from DESI DR2

We present a multi-redshift Baryon Acoustic Oscillations (BAO) analysis of the DESI Data Release 2 (DR2) Lyman-$α$ (Ly$α$) forest, splitting the forest auto-correlation and its cross-correlation with quasars into three redshift bins. We obtain BAO measurements at effective redshifts $z_{\rm eff} = 2.13$, $2.40$, and $2.81$ with $\sim2.0$--$2.5\%$ precision per bin in the radial and transverse directions, corresponding to $\sim1.1$--$1.2\%$ precision for the isotropic BAO measurement. Using the same data products and modeling framework as the DESI DR2 Ly$α$ BAO analysis, we validate the pipeline on $400$ synthetic datasets and find unbiased BAO recovery with well-calibrated uncertainties. The measurements show an increase in the isotropic dilation parameter $D_V/r_d$ from $30.26\pm0.39$ to $32.22\pm0.47$ and in the Alcock-Paczyński parameter $D_M/D_H$ from $3.96\pm0.15$ to $5.63^{+0.22}_{-0.24}$. The Hubble distance $D_H/r_d$ decreases from $9.40\pm0.20$ to $7.22\pm0.17$, providing a direct measurement of the expansion history consistent with $Λ$CDM and the expected matter-dominated scaling, with $H(z)\propto(1+z)^n$ giving $n=1.34\pm0.16$. The redshift split also provides a self-consistent measurement of clustering evolution: the Ly$α$ forest bias evolves as $(1+z)^γ$ with $γ_α=3.05\pm0.16$, the RSD parameter has a redshift evolution described by $γ_β=-0.97\pm0.26$, and the quasar bias evolves with $γ_Q=1.56\pm0.23$, consistent with independent quasar clustering measurements. Combining these three-bin BAO measurements with DESI DR2 galaxy and quasar BAO measurements yields cosmological constraints consistent with the single-bin Ly$α$ BAO analysis in flat $Λ$CDM and $w_0w_a$CDM and improves curvature constraints by $\sim12\%$ in $Λ$CDM$+Ω_\mathrm{K}$.

Herrera-Alcantar, Hiram K. [Paris, Inst. Astrophys↗

DOE OSTI2023

A deep learning upscaling framework: Reactive transport and mineral precipitation in fracture-matrix systems

Pore-scale modeling has limited applicability at large scales due to its high computational cost. One common approach to upscale pore-scale models is the use of effective medium theories, which homogenize small-scale features in a porous structure and characterize the medium by macroscale properties (e.g., permeability) and equations (e.g., Darcy’s law). However, there are classes of physical processes for which effective medium approximations may become inaccurate, e.g., mineral precipitation and clogging during reactive transport. We have developed a deep learning upscaling framework, in which pore-scale modeling is directly employed in macroscale systems, without relying on effective medium approximations. The upscaling framework is first developed for general multiscale systems and then applied to modeling reactive transport with mineral precipitation in the altered layer in fracture-matrix structures. Solute transport from the fractures to the matrix is modeled as a wall boundary condition for the fractures, which, in turn, is predicted by recurrent neural networks using the concentration histories at the fracture-matrix boundary. Specifically, we consider a meter-scale fracture network embedded in sandstones, where the smallest feature is at the micron scale. Here the proposed framework allows us to span five orders of magnitude in length scales by capturing mineral precipitation in the altered layer of the rock matrix at the pore scale across the entire meter-scale fracture network.

42 ENGINEERING↗

DOE OSTI2026

Enabling topography-resolving structural dynamic contact simulation

Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces may have a strong effect, especially in the partial slip/liftoff regime. We recently proposed a multi-scale method, which couples finite element and boundary element modeling. The primary benefit of this approach is that it permits to analyze the effect of the actual contact topography on the dynamics of jointed structures. While this multi-scale modeling method was initially developed for quasi-static analysis, we demonstrate herein how it can be used for time step integration and Harmonic Balance analysis. We cross-verify those fully dynamic analysis methods against each other and quasi-static results, for the S4 Beam benchmark. We compare the multi-scale method against state-of-the-art full-FE analysis, in terms of numerical damping and computational performance. Some discrepancy is found to be of physical origin. Depending on the load history, it is shown that the system settles to a slightly different equilibrium. Finally, transient multi-scale simulations enable the prediction of this interesting phenomenon, for the first time, for a structure with bolted joints.

Frictional-unilateral contact↗

DOE OSTI2020

Past and present disturbances generate spatial variation in seed predation

Seed survival is a key process for plant populations; variation in the activity and abundance of animals that consume seeds can lead to dramatic shifts in seed fate. Because granivores may respond to contemporary disturbance as well as to enduring changes in habitats caused by past disturbances, understanding seed fate requires studies capable of evaluating how past and present disturbances modify granivore communities, foraging activity, and ultimately, seed predation. Historic agricultural land use and contemporary canopy harvesting are widespread disturbances that could generate large-scale patterns of seed fate by modifying environmental characteristics that determine granivore identity and behavior. Here, to evaluate whether land-use history and canopy harvesting affect seed–animal interactions, we conducted an experiment distributed across 80,000 ha of longleaf pine woodlands that coupled large-scale canopy harvesting at seven 4-ha sites containing both post-agricultural land use and nonagricultural land use in South Carolina, United States. We deployed a total of 28,000 nail-tagged seeds and recovered the tags to quantify seed fate. Past agricultural land use and contemporary canopy harvesting interacted to affect the rate of seed predation. Seed predation rates in harvested sites depended on land-use history: Seed predation was 30% lower in post-agricultural plots than in nonagricultural plots. This interaction was driven by the differential effect of land-use history and canopy harvesting on rodent activity. Camera traps revealed that Sigmodon hispidus only foraged in harvested plots and was most active in nonagricultural plots. In harvested plots, seed removal increased with S. hispidus activity. In unharvested plots, seed removal increased with Sciurus niger activity, but S. niger was not affected by land-use history. In finding that land-use history and canopy harvesting determine the outcomes of seed–animal interactions, we show that understanding patterns of seed predation is contingent upon the interplay of disturbances in both the distant past and recent past. These results suggest that patterns of past land use and present land use may help reconcile the considerable variation in seed fate observed in ecological communities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Restoring freshwater habitat mosaics to promote resilience of vulnerable salmon populations

Phenotypic diversity and abundance drive salmon resilience in the face of increasing environmental variability. But what happens when human activities fundamentally alter the habitat complexity that drives this diversity? And how can we restore habitats to recover both diversity and abundance to support salmon persistence in a warming climate? Here, we looked at the impact of a large watershed restoration effort on the abundance and climate resilience of the three remaining core natural spring-run Chinook Salmon populations in the California Central Valley (Butte, Mill, and Deer Creek). Butte Creek fish, which have floodplain access, had higher overall productivity and faster juvenile growth compared with Mill and Deer Creek populations, and the proportion of floodplain inundation was positively correlated with Butte Creek adult abundance two years later. While Butte Creek exhibited significant increases in abundance post-restoration (~2000%), it generally exhibited lower phenotypic diversity and only a marginal increase in population stability after restoration based on the coefficient of variation (CV). In particular, Butte Creek salmon tended to exhibit larger drops in escapement following dry years (e.g., return years 2010, 2017) compared with Mill and Deer Creek populations, presumably due to limited inundation of its downstream floodplain. The late-migrating juvenile strategy (i.e., yearling), which disproportionately supported Mill and Deer Creek populations during droughts, was uncommon among Butte Creek adults (averaging 60% of returns for Mill and Deer Creek vs. 0.3% for Butte Creek). Increased spring-run stock complex stability was found, post-restoration, when combining the three spring-run populations (i.e., lower aggregate CV). However, among-river pairwise correlations also suggested increased synchronization in population abundances post-restoration, potentially due to increasing frequency and severity of extreme climatic events (e.g., droughts and ocean warming). This study underscores the importance of restoring a connected mosaic of aquatic habitats across modified landscapes, such as cold water refugia and floodplains, to preserve multiple (across-population) life history pathways for increasing salmon stock complex stability and abundance. These landscape-scale process-based habitat restoration efforts are likely to be crucial for the successful long-term recovery of vulnerable species in a rapidly changing climate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Nuclide Inventory Benchmark for BWR Spent Nuclear Fuel: Challenges in Evaluation of Modeling Data Assumptions and Uncertainties

This work discusses challenges and approaches to uncertainty analyses associated with the development of a nuclide inventory benchmark for fuel irradiated in a boiling water reactor. The benchmark under consideration is being developed based on experimental data from the SFCOMPO international database. The focus herein is on how to address missing data in fuel design and operating conditions that are important for adequately simulating the time-dependent changes in fuel during irradiation in the reactor. The effects of modeling assumptions and uncertainties in modeling parameters on the calculated nuclide inventory were analyzed and quantified through computational models developed using capabilities in the SCALE code system. Particular attention was given to the impact of the power history and water coolant density on the calculated nuclide inventory, as well as to the effect of geometry modeling considerations not usually addressed in a nuclide inventory benchmark. These considerations include gap closure, channel bow, and channel corner radius, which do not usually apply to regular reactor operation but are relevant for assessing impacts of potential anomalous operating scenarios.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Investigating the vertical distribution of the disk as a function of radial action

As heating processes can broaden the distributions of radial actions and the vertical distributions of the Galactic disks, we investigate the vertical distribution of the Galactic disks as a function of radial action based on Apache Point Observatory Galactic Evolution Experiment (APOGEE) and Gaia data in order to deepen our understanding of the formation and heating history of the Galactic disks. The vertical distributions of the thin and thick Galactic disks defined in the chemical plane were fitted with a simple exponential function with a free parameter of scale height in different radial action ranges. Therefore, we were able to analyze the scale height as a function of radial action for different disk populations. We find that the distributions of radial action for both the thin and thick disks can be approximately described by pseudo-isothermal distributions, which give a statistical measurement for the temperature of the disk as indicated by the mean radial action of the star sample. Estimations of the scale heights in different radial action ranges for these pseudo-isothermal distributions of the disks seem to show fixed relationships between radial action J R and scale height h. We describe these relationships with a two-parameter function of h = √(J R /a)+b, where a and b are free parameters. When testing with a three-parameter function of h = α √(J R /a)+b, we find that this two-parameter function describes the thin disk well, but we note the function should be used with care for the thick disk. When comparing the best-fit relationships between the inner and outer disk for both of the thin and thick disks, we find that the relationships are nearly the same for the thin disks but are different for the thick disks. The inner thick disk shows a nearly flattened relationship, while the outer thick disk presents a gradually increasing relationship. This work highlights an alternative way to unveil the heating history of the disks by investigating the relationship between scale height and radial action, as these relationships encode the formation and heating history of the Galactic disks.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

A finite scale model for shock structure

In this paper we explore the use of a finite scale model of fluid dynamics to predict the finite structure of a shock wave in a perfect gas. We begin by documenting the history and issues that have arisen when Navier–Stokes theory is applied to the shock structure problem, and continue by motivating the improvement that finite scale theory might provide from its representation of inviscid (anomalous) dissipation. Furthermore, our primary results include the formulation of a traveling wave equation from finite scale theory, an analysis of the solutions of that equation as regards shock width and monotonicity properties, and an estimation of the critical parameter of the theory from experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Gravitational Waves from Black Holes in Merging Ultra-Dwarf Galaxies

The origin of the black-hole:black-hole mergers discovered through gravitational waves with for example the LIGO/Virgo collaboration are a mystery. We investigate the idea that some of these black holes originate from the centers of extremely low-mass ultra-dwarf galaxies that have merged together in the distant past at $z>1$. Extrapolating the central black hole to stellar mass ratio suggests that the black holes in these mergers could arise from galaxies of masses $\sim 10^{5} - 10^{6}$ M$_{\odot}\,$. We investigate whether these galaxies merge enough, or too much, to be consistent with the observed GW rate of $\sim 9.7-101$ Gpc$^{-3}$ yr$^{-1}$ using the latest LIGO/Virgo results. We show that in the nearby universe the merger rate and number densities of ultra-dwarf galaxies are too low, by an order or magnitude, to produce these black hole mergers. However, by considering that the merger fraction, merger-time scales, and the number densities of low-mass galaxies all conspire at $z>1-1.5$ to increase the merger rate for these galaxies at higher redshifts we argue that it is possible that some of the observed GW events arise from BHs in the centers of low-mass galaxies. The major uncertainty in this calculation is the dynamical time-scales for black holes in low-mass galaxies. Our results however suggest a very long BH merger time-scale of 4-7 Gyr, consistent with an extended black hole merger history. Further simulations are needed to verify this possibility, however our theory can be tested by searching for host galaxies of gravitational wave events. Results from these searches would will put limits on dwarf galaxy mergers and/or the presence and formation mechanisms of black holes through PopIII stars in the lowest mass galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

New Probe of the High- z Baryon Acoustic Oscillation Scale: BAO Tomography with CMB × LIM -Nulling Convergence

Standard rulers such as the baryon acoustic oscillation (BAO) scale serve as workhorses for precision tests of cosmology, enabling distance measurements that probe the geometry and expansion history of our Universe. Aside from BAO measurements from the cosmic microwave background (CMB), most standard ruler techniques operate at relatively low redshifts and depend on biased tracers of the matter density field. In a companion paper, we explored the scientific reach of nulling estimators, where CMB lensing convergence maps are cross-correlated with linear combinations of similar maps from line intensity mapping (LIM) to precisely null out the low-redshift contributions to CMB lensing. We showed that nulling estimators can be used to constrain the high redshift matter power spectrum and showed that this spectrum exhibits discernible BAO features. Here we propose using these features as a standard ruler at high redshifts that does not rely on biased tracers. Forecasting such a measurement at z ~ 5, we find that next-generation instruments will be able to constrain the BAO scale to 7.2% precision, while our futuristic observing scenario can constrain the BAO scale to 4% precision. In conclusion, this constitutes a fundamentally new kind of BAO measurement during early epochs in our cosmic history.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Nonlinear simulation of under-resolved flows with shocks

Here, we consider the numerical simulation of advection-dominated flows whose wide range of physical length scales exceed the memory capacity of finite computers. Simulating flows with shocks and turbulence presented challenges for the earliest computers that were quickly overcome by the development of new numerical methodology. Principal among those new ideas were artificial viscosity and finite volume methods, concepts that remain in common use today. We begin by describing the history of those methods, the innovators and their motivations. We then describe the development of finite scale theory, a reformulation of Navier–Stokes theory that exposes the physical principles on which artificial viscosity is based. We discuss the essential properties of the finite scale equations, the observer, unresolved kinetic energy and inviscid energy dissipation. We briefly consider the implementation of the finite scale equations on the computer from the point of view of Gisin’s conjectures about finite information.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

The SRG/eROSITA All-Sky Survey: Exploring halo assembly bias with X-ray-selected superclusters

Numerical simulations indicate that the clustering of dark matter halos is not only dependent on the halo masses but has a secondary dependence on other properties, such as the assembly history of the halo. This phenomenon, known as the halo assembly bias (HAB), has been found mostly on galaxy scales; observational evidence on larger scales is scarce. In this work, we propose a novel method for exploring HAB on cluster scales using large samples of superclusters. Leveraging the largest-ever X-ray galaxy cluster and supercluster samples obtained from the first SRG/eROSITA all-sky survey, we constructed two subsamples of galaxy clusters that consist of supercluster members and isolated clusters, respectively. After correcting for the selection effects on redshift, mass, and survey depth, we computed the excess in the concentration of the intracluster gas of isolated clusters with respect to supercluster members, defined as δc gas ≡ c gas , ISO /c gas , SC –1 , to investigate the environmental effect on the concentration of clusters, a sign of HAB on cluster scales. We find that the average gas mass concentration of isolated clusters is a few percent higher than that of supercluster members, with a maximum significance of 2.8σ. The result for δc gas varies with the overdensity ratio, f, in supercluster identification, cluster mass proxies, and mass and redshift ranges but remains positive in almost all the measurements. We measure slightly larger δc gas when adopting a higher f for supercluster identification. The δc gas is also higher for low-mass and low-redshift clusters. We performed weak lensing analyses to compare the total mass concentration of the two classes and find a similar trend in total mass concentration as obtained from the gas mass concentration. Our results are consistent with the prediction of HAB on cluster scales, where halos located in denser environments are less concentrated; this trend is stronger for halos with lower masses and at lower redshifts. These phenomena can be explained by the fact that clusters in denser environments, such as superclusters, have experienced more mergers than isolated clusters in their assembling history. This work paves the way to explore HAB with X-ray superclusters and demonstrates that large samples of superclusters with X-ray and weak-lensing data can advance our understanding of the evolution of the large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Atacama Large Aperture Submillimeter Telescope (AtLAST) science: Resolving the hot and ionized Universe through the Sunyaev-Zeldovich effect

An omnipresent feature of the multi-phase “cosmic web” — the large-scale filamentary backbone of the Universe — is that warm/hot (≳ 10 5 K) ionized gas pervades it. This gas constitutes a relevant contribution to the overall universal matter budget across multiple scales, from the several tens of Mpc-scale intergalactic filaments, to the Mpc intracluster medium (ICM), all the way down to the circumgalactic medium (CGM) surrounding individual galaxies, on scales from ~ 1 kpc up to their respective virial radii (~ 100 kpc). The study of the hot baryonic component of cosmic matter density represents a powerful means for constraining the intertwined evolution of galactic populations and large-scale cosmological structures, for tracing the matter assembly in the Universe and its thermal history. To this end, the Sunyaev-Zeldovich (SZ) effect provides the ideal observational tool for measurements out to the beginnings of structure formation. The SZ effect is caused by the scattering of the photons from the cosmic microwave background off the hot electrons embedded within cosmic structures, and provides a redshift-independent perspective on the thermal and kinematic properties of the warm/hot gas. Still, current and next-generation (sub)millimeter facilities have been providing only a partial view of the SZ Universe due to any combination of: limited angular resolution, spectral coverage, field of view, spatial dynamic range, sensitivity, or all of the above. In this paper, we motivate the development of a wide-field, broad-band, multi-chroic continuum instrument for the Atacama Large Aperture Submillimeter Telescope (AtLAST) by identifying the scientific drivers that will deepen our understanding of the complex thermal evolution of cosmic structures. On a technical side, this will necessarily require efficient multi-wavelength mapping of the SZ signal with an unprecedented spatial dynamic range (from arcsecond to degree scales) and we employ detailed theoretical forecasts to determine the key instrumental constraints for achieving our goals.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Integration of urban science and urban climate adaptation research: opportunities to advance climate action

There is a growing recognition that responding to climate change necessitates urban adaptation. We sketch a transdisciplinary research effort, arguing that actionable research on urban adaptation needs to recognize the nature of cities as social networks embedded in physical space. Given the pace, scale and socioeconomic outcomes of urbanization in the Global South, the specificities and history of its cities must be central to the study of how well-known agglomeration effects can facilitate adaptation. The proposed effort calls for the co-creation of knowledge involving scientists and stakeholders, especially those historically excluded from the design and implementation of urban development policies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

The intrinsic reddening of the Magellanic Clouds as traced by background galaxies – III. The Large Magellanic Cloud

ABSTRACT We present a map of the total intrinsic reddening across ≃ 90 deg2 of the Large Magellanic Cloud (LMC) derived using optical (ugriz) and near-infrared (IR; YJKs) spectral energy distributions (SEDs) of background galaxies. The reddening map is created from a sample of 222 752 early-type galaxies based on the lephareχ2 minimization SED-fitting routine. We find excellent agreement between the regions of enhanced intrinsic reddening across the central (4 × 4 deg2) region of the LMC and the morphology of the low-level pervasive dust emission as traced by far-IR emission. In addition, we are able to distinguish smaller, isolated enhancements that are coincident with known star-forming regions and the clustering of young stars observed in morphology maps. The level of reddening associated with the molecular ridge south of 30 Doradus is, however, smaller than in the literature reddening maps. The reduced number of galaxies detected in this region, due to high extinction and crowding, may bias our results towards lower reddening values. Our map is consistent with maps derived from red clump stars and from the analysis of the star formation history across the LMC. This study represents one of the first large-scale categorizations of extragalactic sources behind the LMC and as such we provide the lephare outputs for our full sample of ∼ 2.5 million sources.

79 ASTRONOMY AND ASTROPHYSICS↗