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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cosmological Hydrodynamics at Exascale: A Trillion-Particle Leap in Capability

Resolving the most fundamental questions in cosmology requires simulations that match the scale, fidelity, and physical complexity demanded by next-generation sky surveys. To achieve the realism needed for this critical scientific partnership, detailed gas dynamics must be treated self-consistently with gravity for end-to-end modeling of structure formation. Exascale computing enables simulations that span survey-scale volumes while incorporating key astrophysical processes that shape complex cosmic structures. We present results from CRK-HACC, a cosmological hydrodynamics code built for extreme scalability. Using separation-of-scale techniques, GPU-resident tree solvers, in situ analysis pipelines, and multi-tiered I/O, CRK-HACCexecuted Frontier-E: a four trillion particle full-sky simulation, over an order of magnitude larger than previous efforts. The run achieved 513.1 PFLOPs peak performance, processing 46.6 billion particles per second and writing more than 100 PB of data in just over one week of runtime. Frontier-E marks a significant advance in predictive modeling for next-generation cosmological science.

Frontiere, Nicholas [Argonne National Laboratory (↗
DOE OSTI2026

ELVES-Dwarf. I. Satellite Systems of Eight Isolated Dwarf Galaxies in the Local Volume

The satellite populations of Milky Way (MW)–mass systems have been extensively studied, significantly advancing our understanding of galaxy formation and dark matter physics. In contrast, the satellites of lower-mass dwarf galaxies remain largely unexplored, despite hierarchical structure formation predicting that dwarf galaxies should host their own satellites. We present the first results of the ELVES-Dwarf survey, which aims to statistically characterize the satellite populations of isolated dwarf galaxies in the Local Volume (4 < D < 10 Mpc). We identify satellite candidates in integrated light using Legacy Surveys data and achieve completeness down to M g ≈ −9 mag. We then confirm the association of satellite candidates with host galaxies using surface-brightness fluctuation distances measured from Hyper Suprime-Cam data. We surveyed eight isolated dwarf galaxies with stellar masses ranging from sub-Small Magellanic Cloud to Large Magellanic Cloud scales $(10^{7.8} < M^{\textrm{host}}_{\star} < 10^{9.5} M_⊙)$, and confirmed six satellites with stellar masses between 10 5.6 and 10 8 M ⊙ . Most confirmed satellites are star-forming, in contrast to the primarily quiescent satellites observed around MW-mass hosts. By comparing observed satellite abundances and stellar mass functions with theoretical predictions, we find no evidence of a “missing satellite problem” in the dwarf galaxy regime.

Li, Jiaxuan 嘉轩李 [Princeton University, NJ (United ↗
NASA NTRS2015

Spectral Confusion for Cosmological Surveys of Redshifted C II Emission

Far-infrared cooling lines are ubiquitous features in the spectra of star-forming galaxies. Surveys of redshifted fine-structure lines provide a promising new tool to study structure formation and galactic evolution at redshifts including the epoch of reionization as well as the peak of star formation. Unlike neutral hydrogen surveys, where the 21 cm line is the only bright line, surveys of redshifted fine-structure lines suffer from confusion generated by line broadening, spectral overlap of different lines, and the crowding of sources with redshift. We use simulations to investigate the resulting spectral confusion and derive observing parameters to minimize these effects in pencilbeam surveys of redshifted far-IR line emission. We generate simulated spectra of the 17 brightest far-IR lines in galaxies, covering the 150-1300 μm wavelength region corresponding to redshifts 0 < z < 7, and develop a simple iterative algorithm that successfully identifies the 158 μm [C II] line and other lines. Although the [C II] line is a principal coolant for the interstellar medium, the assumption that the brightest observed lines in a given line of sight are always [C II] lines is a poor approximation to the simulated spectra once other lines are included. Blind line identification requires detection of fainter companion lines from the same host galaxies, driving survey sensitivity requirements. The observations require moderate spectral resolution 700 < R < 4000 with angular resolution between 20″ and 10′, sufficiently narrow to minimize confusion yet sufficiently large to include a statistically meaningful number of sources.

galactic evolution at redshifts↗
NASA NTRS1997

The Extragalactic X-ray Background in the 0.2 - 2 keV Range

We made the first measurement of the extragalactic 0.7 keV background. We detected the X-ray shadow of a neutral gas cloud in the Magellanic Bridge. We further constrained the point-like source contribution based on the mean spectrum of detected sources and on our early autocorrelation function analysis of the background. We find that our measurement extragalactic background intensity is significantly greater than the total point-like source contribution expected if sources are responsible for all the observed background intensity in the 1-2 keV range. For a further confirmation of the theoretical prediction of the hot intergalactic medium, we have conducted a pilot project to search for enhanced X-ray-emitting features near rich clusters of galaxies. We have reported the discovery of an elongated complex of extended X-ray-emitting objects in and around the galaxy cluster A2125, based on an archival deep ROSAT/PSPC observation. Using multicolor optical imaging of galaxies in the field, we find that this complex represents a hierarchical superstructure spanning approx. 11 Mpc at the redshift approx. 0.247. The multiple peak X-ray morphology and large blue galaxy fraction of A2125 indicate that the cluster is undergoing a coalescence of subunits. The superstructure contains two additional clusters, projected at distances of only 3 and 4.3 Mpc from A2125. The most interesting feature is, however, the low-surface-brightness X-ray emission from a moderate galaxy concentration away from individual clusters. The emission likely arises in a hot (approx. 10(exp 7) K) intergalactic medium, as predicted in N-body/hydro simulations of structure formation. These results demonstrate the potential of X-ray observations as a powerful tool to study the large-scale structure of the universe.

Wang, Q. Daniel↗
DOE OSTI2020

Planck 2018 results

We analyse the Planck full-mission cosmic microwave background (CMB) temperature and E -mode polarization maps to obtain constraints on primordial non-Gaussianity (NG). We compare estimates obtained from separable template-fitting, binned, and optimal modal bispectrum estimators, finding consistent values for the local, equilateral, and orthogonal bispectrum amplitudes. Our combined temperature and polarization analysis produces the following final results: f NL local = -0.9 ± 5.1; f NL equil = -26 ± 47; and f NL ortho = -38 ± 24 (68% CL, statistical). These results include low-multipole (4 ≤ ℓ < 40) polarization data that are not included in our previous analysis. The results also pass an extensive battery of tests (with additional tests regarding foreground residuals compared to 2015), and they are stable with respect to our 2015 measurements (with small fluctuations, at the level of a fraction of a standard deviation, which is consistent with changes in data processing). Polarization-only bispectra display a significant improvement in robustness; they can now be used independently to set primordial NG constraints with a sensitivity comparable to WMAP temperature-based results and they give excellent agreement. In addition to the analysis of the standard local, equilateral, and orthogonal bispectrum shapes, we consider a large number of additional cases, such as scale-dependent feature and resonance bispectra, isocurvature primordial NG, and parity-breaking models, where we also place tight constraints but do not detect any signal. The non-primordial lensing bispectrum is, however, detected with an improved significance compared to 2015, excluding the null hypothesis at 3.5 σ . Beyond estimates of individual shape amplitudes, we also present model-independent reconstructions and analyses of the Planck CMB bispectrum. Our final constraint on the local primordial trispectrum shape is g NL local = (-5.8 ± 6.5) × 10 4 (68% CL, statistical), while constraints for other trispectrum shapes are also determined. Exploiting the tight limits on various bispectrum and trispectrum shapes, we constrain the parameter space of different early-Universe scenarios that generate primordial NG, including general single-field models of inflation, multi-field models (e.g. curvaton models), models of inflation with axion fields producing parity-violation bispectra in the tensor sector, and inflationary models involving vector-like fields with directionally-dependent bispectra. Our results provide a high-precision test for structure-formation scenarios, showing complete agreement with the basic picture of the ΛCDM cosmology regarding the statistics of the initial conditions, with cosmic structures arising from adiabatic, passive, Gaussian, and primordial seed perturbations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

Constraining Warm Dark Matter and Population III Stars with the Global 21 cm Signal

Upcoming ground- and space-based experiments may have sufficient accuracy to place significant constraints upon high-redshift star formation, Reionization, and dark matter (DM) using the global 21 cm signal of the intergalactic medium. In the early universe, when the relative abundance of low-mass DM halos was important, measuring the global signal would place constraints on the damping of structure formation caused by DM having a higher relic velocity (warm dark matter, or WDM) than in cold dark matter. Such damping, however, can be mimicked by altering the star formation efficiency (SFE) and can be difficult to detect because of the presence of Population III stars with unknown properties. We study these various cases and their degeneracies with the WDM mass parameter mX using a Fisher matrix analysis. We study the mX = 7 keV case and a star formation model that parameterizes the SFE as a strong function of halo mass and include several variations of this model along with three different input noise levels for the likelihood; we also use a minimum halo virial temperature for collapse near the molecular cooling threshold. We find that when the likelihood includes only Population II stars, mX is constrained to an uncertainty of ∼0.4 keV for all models and noise levels at the 68% confidence level. When the likelihood includes weak Population III stars, mX ∼ 0.3 keV, and if Population III star formation is relatively efficient, mX ∼ 0.1 keV uncertainty, with tight Population III star formation parameter constraints. Our results show that the global 21 cm signal is a promising test-bed for WDM models, even in the presence of strong degeneracies with astrophysical parameters.

Cosmology↗
DOE OSTI2024

Structured information extraction from scientific text with large language models

Extracting structured knowledge from scientific text remains a challenging task for machine learning models. Here, we present a simple approach to joint named entity recognition and relation extraction and demonstrate how pretrained large language models (GPT-3, Llama-2) can be fine-tuned to extract useful records of complex scientific knowledge. We test three representative tasks in materials chemistry: linking dopants and host materials, cataloging metal-organic frameworks, and general composition/phase/morphology/application information extraction. Records are extracted from single sentences or entire paragraphs, and the output can be returned as simple English sentences or a more structured format such as a list of JSON objects. This approach represents a simple, accessible, and highly flexible route to obtaining large databases of structured specialized scientific knowledge extracted from research papers.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$\langle110\rangle${111} but promote the nucleation and slide of high energy dislocations, such as [$1\bar1$0] (001) and 1/2 [$1\bar1$$\bar2$]($1\bar1$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

42 ENGINEERING↗
NASA NTRS1982

Solidification of undercooled liquids

During rapid solidification processing (RSP) the amount of liquid undercooling is an important factor in determining microstructural development by controlling phase selection during nucleation and morphological evolution during crystal growth. While undercooling is an inherent feature of many techniques of RSP, the deepest undercoolings and most controlled studies have been possible in carefully prepared fine droplet samples. From past work and recent advances in studies of nucleation kinetics it has become clear that the initiation of crystallization during RSP is governed usually by heterogeneous sites located at surfaces. With known nucleant sites, it has been possible to identify specific pathways of metastable phase formation and microstructural development in alloys. These advances have allowed for a clearer assessment of the interplay between undercooling, cooling rate and particle size statistics in structure formation. New approaches to the examination of growth processes have been developed to follow the thermal behavior and morphology in small samples in the period of rapid crystallization and recalescence. Based upon the new experimental information from these studies, useful models can be developed for the overall solidification process to include nucleation behavior, thermodynamic constraints, thermal history, growth kinetics, solute redistribution and resulting structures. From the refinement of knowledge concerning the underlying factors that govern RSP a basis is emerging for an effective alloy design and processing strategy.

Perepezko, J. H.↗
DOE OSTI2025

Structural insights into isoform-specific RAS-PI3Kα interactions and the role of RAS in PI3Kα activation

Abstract Mutations in RAS and PI3Kα are major drivers of human cancer. Their interaction plays a crucial role in activating PI3Kα and amplifying the PI3K-AKT-mTOR pathway. Disrupting RAS-PI3Kα interaction enhances survival in lung and skin cancer models and reduces tumor growth and angiogenesis, although the structural details of this interaction remain unclear. Here, we present structures of KRAS, RRAS2, and MRAS bound to the catalytic subunit (p110α) of PI3Kα, elucidating the interaction interfaces and local conformational changes upon complex formation. Structural and mutational analyses highlighted key residues in RAS and PI3Kα impacting binding affinity and revealed isoform-specific differences at the interaction interface in RAS and PI3K isoforms, providing a rationale for their differential affinities. Notably, in the RAS-p110α complex structures, RAS interaction with p110α is limited to the RAS-binding domain and does not involve the kinase domain. This study underscores the pivotal role of the RAS-PI3Kα interaction in PI3Kα activation and provides a blueprint for designing PI3Kα isoform-specific inhibitors to disrupt this interaction.

Science & Technology - Other Topics↗
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↗
NASA NTRS1989

Cosmology and the weak interaction

The weak interaction plays a critical role in modern Big Bang cosmology. Two of its most publicized comological connections are emphasized: big bang nucleosynthesis and dark matter. The first of these is connected to the cosmological prediction of neutrine flavors, N(sub nu) is approximately 3 which in now being confirmed. The second is interrelated to the whole problem of galacty and structure formation in the universe. The role of the weak interaction both for dark matter candidates and for the problem of generating seeds to form structure is demonstrated.

Schramm, David N.↗
DOE OSTI2026

A study of silver acetate under extreme conditions

With the aim of exploring chemical systems that may undergo metallization when irradiated with hard X-rays, we selected silver acetate (AgC 2 H 3 O 2 ) for the subject of this study. X-ray-induced decomposition of silver acetate under ambient and high-pressure conditions was observed in a diamond anvil cell (DAC), leading to the formation of metallic nanograins of silver at ambient pressure and 1.65 GPa. At 4 GPa, no decomposition was observed. The Avrami kinetics equation also provides information about novel structural formation at ambient pressure and 1.65 GPa. By modeling of the XRD data, it was found that the size of the silver nanocrystallites formed at 1.65 GPa pressure steadily increased to ∼5 nm after 600 min of X-ray irradiation as determined by applying the Scherrer equation to the diffraction peak widths. Time-resolved X-ray diffraction (XRD) revealed pressure-dependent kinetics, demonstrating that coupling pressure with irradiation enables controlled photochemical pathways in this model system. Concurrent with previous studies, the application of high pressure (HP) can be considered as a means of controlling X-ray synthetic photochemistry.

36 MATERIALS SCIENCE↗
NASA NTRS1989

An intelligent advisor for the design manager

A design problem is viewed as a complex system divisible into modules. Before the design of a complex system can begin, much time and money are spent in determining the couplings among modules and the presence of iterative loops. This is important because the design manager must know how to group the modules into substems and how to assign subsystems to design teams so that changes in one subsystem will have predictable effects on other subsystems. Determining these subsystems is not an easy, straightforward process and often important couplings are overlooked. Moreover, the planning task must be repeated as new information becomes available or as the design specifications change. The purchase of this research effort is to develop a knowledge-based tool to act as an intelligent advisor for the design manager. This tool identifies the subsystems of a complex design problem, orders them into a well-structured format, and marks the couplings among the subsystems to facilitate the use of multilevel tools. The tool was tested in the decomposition of the COFS (Control of Flexible Structures) mast design which has about 50 modules. This test indicated that this type of approach could lead to a substantial savings by organizing and displaying a complex problem as a sequence of subsystems easily divisible among design teams.

Rogers, James L.↗
NASA NTRS1990

Models of Wolf-Rayet stars

The current status of knowledge about formation, structure and evolution of Wolf-Rayet stars is reviewed, with emphasis on a discussion of corresponding stellar models. The relevance of the LBV-scenario for WR star formation is outlined. Hydrogenless WR stars are shown to closely follow simple relations for the dependence of luminosity, radius, and surface temperature as a function of their mass. The use of these relations for simplified WR evolution calculations is demonstrated. Surface abundance predictions for the different WR types are discussed, with special emphasis to the WN + WC spectral type. Details are presented concerning the WR phase of a recent 60 solar mass evolutionary calculation, which was computed with the same input physics which reproduced the progenitor evolution of SN 1987 A in a 20 solar mass case, and which may be a representative case concerning WR stars in many respects.

Langer, Norbert↗
DOE OSTI2023

The Synthescope: A Vision for Combining Synthesis with Atomic Fabrication

Here, the scanning transmission electron microscope, a workhorse instrument in materials characterization, is being transformed into an atomic-scale material-manipulation platform. With an eye on the trajectory of recent developments and the obstacles toward progress in this field, a vision for a path toward an expanded set of capabilities and applications is provided. The microscope is reconceptualized as an instrument for fabrication and synthesis with the capability to image and characterize atomic-scale structural formation as it occurs. Further development and refinement of this approach may have substantial impact on research in microelectronics, quantum information science, and catalysis, where precise control over atomic-scale structure and chemistry of a few “active sites” can have a dramatic impact on larger-scale functionality and where developing a better understanding of atomic-scale processes can help point the way to larger-scale synthesis approaches.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Effects of Melt Processing on Evolution of Structure in PEEK

We report on the effects of melt processing temperature on structure formation in Poly(ether-ether-ketone), PEEK. Real time Small Angle X-ray Scattering, SAXS, and thermal analysis are used to follow the melting behavior after various stages of processing. Assignment of peaks to structural entities within the material, the relative perfection of the crystals, and the possibility of their reorganization, are all influenced by the melt processing history. With the advent of high intensity synchrotron sources of X-radiation, polymer scientists gain a research tool which, when used along with thermal analysis, provides additional structural information about the crystals during growth and subsequent melting. PEEK is an engineering thermoplastic polymer with a very high glass transition temperature (145 C) and crystal melting point (337 C). PEEK has been the subject of recent studies by X-ray scattering in which melt and cold crystallization were followed in real-time. X-ray scattering and thermal studies have been used to address the formation of dual endothermic response which has been variously ascribed to lamellar insertion, dual crystal populations, or melting followed by re-crystallization. Another important issue is whether all of the amorphous phase is located in interlamellar regions, or alternatively whether some is located in "pockets" away from the crystalline lamellar stacks. The interpretation of scattering from lamellar stacks varies depending upon whether such amorphous pockets are formed. Some groups believe all of the amorphous phase is interlamellar. This leads to selection of a smaller thickness for the crystals. Other groups suggest that most amorphous phase is not interlamellar, and this leads to the suggestion that the crystal thickness is larger than the amorphous layer within the stacks. To investigate these ideas, we used SAXS and Differential Scanning Calorimetry to compare results of single and dual stage melt crystallization of PEEK using a treatment scheme involving annealing/crystallization at T(sub a1) followed by annealing at T(sub a2) where either T(sub a1) < T(sub a2) or T(sub a1) > T(sub a2). We proposed a model to explain multiple melting endotherms in PPS, treated according to one or two-stage melt or cold crystallization. Key features of this model are that multiple endotherms: (1) are due to reorganization/recrystallization after cold crystallization; and, (2) are dominated by crystal morphology after melt crystallization at high T. In other words, multiple distinct crystal populations are formed by the latter treatment, leading to observation of multiple melting. PEEK 45OG pellets (ICI Americas) were the starting material for this study. Films were compression molded at 400 C, then quenched to ice water. Samples were heated to 375 C in a Mettler FP80 hot stage and held for three min. to erase crystal seeds before cooling them to T(sub a1) = 280 C . Samples were held at T(sub a2) for a period of time, then immediately heated to 360 C. In the second treatment samples were held at T(sub a1) = 31 C for different crystallization times t(sub c) then cooled to 295 C and held 15 min. In situ (SAXS) experiments were performed at the Brookhaven National Synchrotron Light Source with the sample located inside the Mettler hot stage. The system was equipped with a two-dimensional position sensitive detector. The sample to detector distance was 172.7 cm and the X-ray wavelength was 1.54 Angstroms. SAXS data were taken continuously during the isothermal periods and during the heating to 360 C at 5 C/min. Each SAXS scan was collected for 30 sec. Since the samples were isotropic, circular integration was used to increase the signal to noise ratio. After dual stage melt crystallization with T(sub a1) < T(sub a2) the lower melting endotherm arises from holding at T(sub a1). During cooling a broad distribution of crystals forms, and the low-melting tail is perfected during T(sub al). Heating to T(sub a2) melts these imperfect crystals and allows others with greater average long spacing to form in their place. After dual stage crystallization with T(sub a1) > T(sub a2), the amount of space remaining for additional growth at T(sub a2) depends upon the holding time at T(sub a1). The long period of crystals formed at T(sub a2) is smaller than that formed at T(sub a1) due to growth in a now-restricted geometry. Perfection of crystals is seen as an increase of the intensity of the population scattering at higher s, while the intensity of the population scattering at lower s stays constant. During heating from below to above the minor endotherm, we see rapid decrease of the intensity of the X-ray scattering corresponding to the population of crystals scattering in the shoulder. Another important observation is that after the sample is annealed at 295 C, the shoulder intensity is restored once again. The population scattering at higher s remains longer before it disappears in the sample treated to the second stage of melt crystallization, compared to the sample crystallized with a single stage. This could be interpreted as an effect of continued perfection of the less perfect population, which is also reflected in the increased melting temperature of the smaller endotherm as the holding time at 295 C increases. In the corresponding DSC scans we see a shift in the area and the peak temperature of the lower melting endotherm with an increase of the annealing time.

Georgiev, Georgi↗