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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Numerical models of star formation in X-ray cluster cooling flows

A grid of numerical models is used here to study how accretion flows are affected by star formation. The observables associated with these models are investigated, presenting their X-ray surface brightness profiles. An X-ray diagnostic is searched for that, in the absence of spatially resolved X-ray spectral data, can be an unambiguous indicator for ongoing star formation in cooling flows. The spatial distributions of newly formed stars are presented and compared to profiles of the accreting galaxy in each model. Whether the accretion population can form the luminous parts of the accreting galaxy or whether it forms a dark component is considered.

White, Raymond E., III↗
NASA NTRS2012

The Gas Distribution in Galaxy Cluster Outer Regions

Aims. We present the analysis of a local (z = 0.04 - 0.2) sample of 31 galaxy clusters with the aim of measuring the density of the X-ray emitting gas in cluster outskirts. We compare our results with numerical simulations to set constraints on the azimuthal symmetry and gas clumping in the outer regions of galaxy clusters. Methods. We exploit the large field-of-view and low instrumental background of ROSAT/PSPC to trace the density of the intracluster gas out to the virial radius. We perform a stacking of the density profiles to detect a signal beyond r200 and measure the typical density and scatter in cluster outskirts. We also compute the azimuthal scatter of the profiles with respect to the mean value to look for deviations from spherical symmetry. Finally, we compare our average density and scatter profiles with the results of numerical simulations. Results. As opposed to some recent Suzaku results, and confirming previous evidence from ROSAT and Chandra, we observe a steepening of the density profiles beyond approximately r(sub 500). Comparing our density profiles with simulations, we find that non-radiative runs predict too steep density profiles, whereas runs including additional physics and/or treating gas clumping are in better agreement with the observed gas distribution. We report for the first time the high-confidence detection of a systematic difference between cool-core and non-cool core clusters beyond 0.3r(sub 200), which we explain by a different distribution of the gas in the two classes. Beyond r(sub 500), galaxy clusters deviate significantly from spherical symmetry, with only little differences between relaxed and disturbed systems. We find good agreement between the observed and predicted scatter profiles, but only when the 1% densest clumps are filtered out in the simulations. Conclusions. Comparing our results with numerical simulations, we find that non-radiative simulations fail to reproduce the gas distribution, even well outside cluster cores. Although their general behavior is in better agreement with the observations, simulations including cooling and star formation convert a large amount of gas into stars, which results in a low gas fraction with respect to the observations. Consequently, a detailed treatment of gas cooling, star formation, AGN feedback, and taking into account gas clumping is required to construct realistic models of cluster outer regions.

Eckert, D.↗
NASA NTRS2014

The Parallel System for Integrating Impact Models and Sectors (pSIMS)

We present a framework for massively parallel climate impact simulations: the parallel System for Integrating Impact Models and Sectors (pSIMS). This framework comprises a) tools for ingesting and converting large amounts of data to a versatile datatype based on a common geospatial grid; b) tools for translating this datatype into custom formats for site-based models; c) a scalable parallel framework for performing large ensemble simulations, using any one of a number of different impacts models, on clusters, supercomputers, distributed grids, or clouds; d) tools and data standards for reformatting outputs to common datatypes for analysis and visualization; and e) methodologies for aggregating these datatypes to arbitrary spatial scales such as administrative and environmental demarcations. By automating many time-consuming and error-prone aspects of large-scale climate impacts studies, pSIMS accelerates computational research, encourages model intercomparison, and enhances reproducibility of simulation results. We present the pSIMS design and use example assessments to demonstrate its multi-model, multi-scale, and multi-sector versatility.

crop modeling↗
DOE OSTI2024

Molecular architecture and functional dynamics of the pre-incision complex in nucleotide excision repair

Nucleotide excision repair (NER) is vital for genome integrity. Yet, our understanding of the complex NER protein machinery remains incomplete. Combining cryo-EM and XL-MS data with AlphaFold2 predictions, we build an integrative model of the NER pre-incision complex(PInC). Here TFIIH serves as a molecular ruler, defining the DNA bubble size and precisely positioning the XPG and XPF nucleases for incision. Using simulations and graph theoretical analyses, we unveil PInC’s assembly, global motions, and partitioning into dynamic communities. Remarkably, XPG caps XPD’s DNA-binding groove and bridges both junctions of the DNA bubble, suggesting a novel coordination mechanism of PInC’s dual incision. XPA rigging interlaces XPF/ERCC1 with RPA, XPD, XPB, and 5' ssDNA, exposing XPA’s crucial role in licensing the XPF/ERCC1 incision. Mapping disease mutations onto our models reveals clustering into distinct mechanistic classes, elucidating xeroderma pigmentosum and Cockayne syndrome disease etiology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

SPT-3G D1: Compton-$y$ maps using data from the SPT-3G and Planck surveys

We present thermal Sunyaev-Zel'dovich (tSZ) Compton-$y$ parameter maps constructed from two years (2019-2020) of observations with the South Pole Telescope (SPT) third-generation camera, SPT-3G, combined with data from the Planck satellite. Using a linear combination (LC) pipeline, we obtain a suite of reconstructions that explore different trade-offs between statistical sensitivity and suppression of astrophysical contaminants, including minimum-variance, CMB-deprojected, and CIB-deprojected $y$-maps. We validate these maps through different statistical techniques such as auto- and cross-power spectra with large-scale structure tracers as well as stacking on cluster locations. These tests are used to understand the balance between noise and astrophysical foreground residuals (such as the CIB) in combination with the recovery of the tSZ signal for different maps. For example, results from stacking at the location of clusters confirm the robustness of the recovered tSZ signal over the $\sim 1500\: {\rm deg}^2$ SPT-3G survey field used in this analysis. The high-resolution and low-noise maps produced here provide an important cosmological tool for future studies, including measurements of the Compton-$y$ map power spectrum, cross-correlations with other tracers of the large-scale structure, detailed modeling of cluster pressure profiles, and study of the thermodynamic state of the baryons in the Universe.

Maniyar, A. S. [Harvard-Smithsonian Ctr. Astrophys↗
DOE OSTI2025

Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels

The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.

08 HYDROGEN↗
DOE OSTI2025

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗
DOE OSTI2025

Reduced-basis method for few-body bound-state emulation

Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel methods to perform systematic studies and quantify the uncertainties of models when confronted with experimental data. Here, this study presents an application of such an approach, the reduced basis method, to substantially lower computational costs by constructing a significantly smaller Hamiltonian subspace informed by previous solutions. Our method shows comparable efficiency and accuracy to other dimensionality reduction techniques on an artificial three-body bound system while providing a richer representation of physical information in its projection and training subspace. This methodological advancement can be applied in other contexts and has the potential to greatly improve our ability to systematically explore theoretical models and thus enhance our understanding of the fundamental properties of nuclear systems.

cluster models↗
DOE OSTI2025

Systematic study of the validity of the eikonal model including uncertainties

Nuclear reactions at intermediate beam energies are often interpreted using the eikonal model. In the analysis of complex reaction probes, where few-body reaction methods are needed, the eikonal method may be used as an efficient way for describing the fragment-target reaction process. In this work, we perform a systematic study to test the validity of the eikonal approximation for nucleon-nucleus reactions. We also quantify uncertainties due to the nucleon optical potential on reaction observables. We inspect the validity of the eikonal model and its semiclassical correction by comparing it to exact solutions (obtained from solving the optical-model equation with a finite-differences method) for a wide range of reactions. We also study the effect of relativistic corrections, both kinematic and dynamic, by effectively incorporating the relativistic effects at intermediate energies. The uncertainties from a Bayesian global optical potential (KDUQ) are propagated to the observables of interest. Our study includes neutron and proton reactions on 27 Al , 40 Ca , 90 Zr , and 208 Pb , for a wide range of energies 𝐸 lab = 0–400 MeV. We calculate neutron-total cross sections (elastic and reactions) as well as proton-absorption cross sections as a function of beam energy, using the eikonal model, the eikonal model with a semiclassical correction, and the exact solution. Here, we also compute angular distributions for the methods above. Our results show that for the proton-absorption cross section, the eikonal model can be used down to around 60 MeV and the semiclassical correction extends its use to 30 MeV. However, the validity of the eikonal model for the neutron-total cross section only goes down to ≈120 MeV, a range extended to ≈ 50 MeV when using the semiclassical correction. We find the semiclassical correction to the eikonal model to be less effective in describing the angular distributions. The 1⁢𝜎 uncertainty intervals on the observables we studied is less than 5% for most of the energies considered, but increases rapidly for higher energies, namely energies outside the range of KDUQ (𝐸 lab > 200MeV).

Cluster models↗
NASA NTRS1990

Is the Coma cluster binary dominated?

It is investigated whether the model of an expanding cluster dominated by a massive binary galaxy, first suggested by Valtonen and Byrd (1979), is consistent with optical data on the surface density and velocity dispersion of the Coma cluster. The evolution of this model is simulated for a wide variety of initial conditions. It is found that galaxy counts in the model can be made to agree with observation, but that the observed velocity dispersion profile cannot be reproduced. A number of other arguments suggest that the central galaxies in Coma cannot be as massive as required by the model. This model is not a viable representation of the Coma cluster.

The, Lih Sin↗
DOE OSTI2024

The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO 2

Fission gas bubbles in UO 2 nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, in this work, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRSDate not supplied

Regional and Model-Specific Response Types in A Global Gridded Crop Model Ensemble

Crop models are often employed to project crop yields under changing conditions such as global warming and associated management change for adaptation. Multi-model ensembles are promoted to enhance the robustness of projections, but questions remain on what causes often large differences between projections of individual models. Global Gridded Crop Models (GGCMs) are especially exposed to this question when applied for assessing climate change impacts, adaptation, environmental impacts of agricultural production, because their results are used in downstream analyses, such as in integrated assessment or economic modeling for projecting future land-use change. Even though global gridded crop models are often based on detailed field-scale models or have implemented similar modeling principles in other ecosystem models, global-scale models are subject to substantial uncertainties from both model structure and parametrization as well as from calibration and input data quality. AgMIP’s Global Gridded Crop Model Intercomparison (GGCMI) has thus set out to intercompare GGCMs in order to evaluate model performance, describe model uncertainties, identify inconsistencies within the ensemble and underlying reasons, and to ultimately improve models and modeling capacities. In phase 2 of the GGCMI activities, 12 modeling groups followed a modeling protocol that asked for up to 1404 31-year global simulations at 0.5 arc-degree spatial resolution to assess models’ sensitivities to changes in carbon dioxide (C; 4 different levels) temperature (T; 7 different offset levels), water supply (W; 9 levels), and nitrogen (N; 3 levels), the so-called CTWN experiment (Franke et al. 2020; http://dx.doi.org/10.5194/gmd-13-2315-2020). We here present analyses of model response types using impact response surfaces along the C, T, W, and N dimensions, respectively and collectively. Doing so, we can understand differences in simulated responses per driver rather than aggregated changes in yields. We find that models’ sensitivities to the individual driver dimensions are substantially different and often more different across models than across regions. A cluster analysis finds regional and model-specific patterns. There is some agreement across models with respect to the spatial patterns of response types but strong differences in the distribution of response type clusters across models suggests that models need to undergo further scrutiny. We suggest establishing standards in model process evaluation not only against historical dynamics but also against dedicated experiments across the CTWN dimensions.

crop models↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

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

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

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

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bridging reaction theory and nuclear structure in $π^±-$ 48 Ca scattering

Here, we extend the pion-nucleus multiple-scattering framework to include detailed second-order rescattering dynamics for nuclei with nonzero isospin. To account for intermediate charge-exchange and nucleon spin-flip effects, we develop a scattering potential that depends on the one- and two-body densities of the target nucleus. We compute one-body densities from coupled-cluster theory and two-body densities within the Hartree-Fock approximation. To estimate theoretical uncertainties, we employ modern nuclear Hamiltonians derived from chiral effective field theory. While the sensitivity to nuclear structure details is mild, second-order corrections are found to be sizable and essential for accurately reproducing differential cross sections measured in 𝜋 ± − 48 Ca elastic scattering within the Δ⁡(1232)-resonance region.

cluster models↗
DOE OSTI2024

Cluster structure of 3⁢𝛼+𝑝 states in 13 N

Cluster states in 13 N are extremely difficult to measure due to the unavailability of 9 B +𝛼 elastic-scattering data. Using 𝛽-delayed charged-particle spectroscopy of 13 O, clustered states in 13 N can be populated and measured in the 3⁢𝛼+𝑝 decay channel. One-at-a-time implantation and decay of 13 O was performed with the Texas Active Target Time Projection Chamber. 149⁢𝛽⁢3⁢𝛼⁢𝑝 decay events were observed and the excitation function in 13 N reconstructed. Four previously unknown 𝛼-decaying excited states were observed in 13 N at an excitation energy of 11.3, 12.4, 13.1, and 13.7 MeV decaying via the 3⁢𝛼+𝑝 channel. These states are seen to have a [ 9 B ⁡(g.s) ⁢⨂𝛼/𝑝 + 12 C ⁡(0$^+_2$)], [ 9 B ⁡($\frac{1}{2}$ + )⁢ ⨂𝛼], [ 9 B ⁡($\frac{5}{2}$ + )⁢ ⨂𝛼], and [ 9 B⁡ ($\frac{5}{2}$) ⁢⨂𝛼] structure, respectively. A previously seen state at 11.8 MeV was also determined to have a [𝑝+ 12 C ⁡(g.s.)/𝑝+ 12 C ⁡(0$^+_2$)] structure. The overall magnitude of the clustering is not able to be extracted, however, due to the lack of a total width measurement. Clustered states in 13 N (with unknown magnitude) seem to persist from the addition of a proton to the highly 𝛼-clustered 12 C . Evidence of the $\frac{1}{2}$ + state in 9 B was also seen to be populated by decays from 13 N ★ .

Physics↗