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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Residuals-based distributionally robust optimization with covariate information

We consider data-driven approaches that integrate a machine learning prediction model within distributionally robust optimization (DRO) given limited joint observations of uncertain parameters and covariates. Our framework is flexible in the sense that it can accommodate a variety of regression setups and DRO ambiguity sets. We investigate asymptotic and finite sample properties of solutions obtained using Wasserstein, sample robust optimization, and phi-divergence-based ambiguity sets within our DRO formulations, and explore cross-validation approaches for sizing these ambiguity sets. Through numerical experiments, we validate our theoretical results, study the effectiveness of our approaches for sizing ambiguity sets, and illustrate the benefits of our DRO formulations in the limited data regime even when the prediction model is misspecified.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Tracer Particles for Core-collapse Supernova Nucleosynthesis: The Advantages of Moving Backward

Abstract After decades, the theoretical study of core-collapse supernova explosions is moving from parameterized, spherically symmetric models to increasingly realistic multidimensional simulations. However, obtaining nucleosynthesis yields based on such multidimensional core-collapse supernova simulations is not straightforward. Frequently, tracer particles are employed. Tracer particles may be tracked in situ during the simulation, but often they are reconstructed in a post-processing step based on the information saved during the hydrodynamic simulation. Reconstruction can be done in a number of ways, and here we compare the approaches of backward and forward integration of the equations of motion to the results based on inline particle trajectories. We find that both methods agree reasonably well with the inline results for isotopes for which a large number of particles contribute. However, for rarer isotopes that are produced only by a small number of particle trajectories, deviations can be large. For our setup, we find that backward integration leads to better agreement with the inline particles by more accurately reproducing the conditions following freeze-out from nuclear statistical equilibrium, because the establishment of nuclear statistical equilibrium erases the need for detailed trajectories at earlier times. Based on our results, if inline tracers are unavailable, we recommend backward reconstruction to the point when nuclear statistical equilibrium was last applied, with an interval between simulation snapshots of at most 1 ms for nucleosynthesis post-processing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Utilizing IBM Spectrum LSF Simulator to Understand the Impacts of Adding AI Workloads to Capability Supercomputing

Machine Learning and Artificial Intelligence has been identified as an emerging priority science area within the Department of Energy. Large scale accelerator based supercomputers like Summit, while traditionally employed for modeling and simulation, provide architectures that are suitable for accelerating the ML/AI workloads at scale. With the release of Summit in 2018, there was an increase in the number of ML/AI based projects seeking time on the machine. It quickly became apparent that the allocations and job runtimes for this workload deviated from traditional large scale modeling and simulation. Accommodating this new workload requires understanding the impacts to traditional large scale modeling and simulation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Entropy-Tailored Fast-Charging Sodium Layered Cathodes

O3-type layered transition metal (TM) oxides are widely used as cathode materials for Na-ion batteries due to their high energy density potential, enabled by the state of charge (SoC)-dependent transition from octahedral (O-type) to prismatic (P-type) structures during Na-ion (de)sodiation. However, the O–P transition is often criticized for compromising the Na-ion mobility and limiting the cycle life. Herein, we reveal the intrinsic correlation between O–P transitions, oxygen behaviors, and Na-ion kinetics. We demonstrate that a compositionally versatile, entropy-tailored approach can promote preferred transitions (characterized by large lattice parameter deviations in the O-type region and rapid O–P biphasic reactions), enhancing Na-ion migration, as revealed by in situ high-energy synchrotron X-ray diffraction (HEXRD). Additionally, irreversible oxygen loss at high SoC is effectively mitigated, while TM migration and surface reconstruction are greatly suppressed, further accelerating Na-ion transport and stabilizing the structure, as confirmed by X-ray absorption spectroscopy (XAS) and theoretical analyses. The result is an exceptionally high rate capability of 88.7 mAh g –1 at 20 C (2.4 A g –1 ) with a superior normalized retention of 72.6%, accompanied by a prolonged lifetime with 74.3% retention after 1000 cycles. In conclusion, this work advances the understanding of the chemistry–property relationships in O3-type layered cathodes and broadens the prospects for fabricating high-power-density electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin Hall effect of radiofrequency waves in magnetized plasmas

In inhomogeneous media, electromagnetic-wave rays deviate from the trajectories predicted by the leading-order geometrical optics. This effect, called the spin Hall effect of light, is typically neglected in ray-tracing codes used for modeling waves in plasmas. Here, we demonstrate that the spin Hall effect can be significant for radiofrequency waves in toroidal magnetized plasmas whose parameters are in the ballpark of those used in fusion experiments. For example, an electron-cyclotron wave beam can deviate by as large as 10 wavelengths (~ 0.1 m) relative to the lowest-order ray trajectory in the poloidal direction. Finally, we calculate this displacement using gauge-invariant ray equations of extended geometrical optics, and we also compare our theoretical predictions with full-wave simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Scale-Dependent Bedform Migration and Deformation in the Physical and Spectral Domains

Multi-scale bathymetries observed in laboratory channels and natural rivers have posed several challenges to the description of bedform geometry and kinematics. To better quantify scale-dependent migration velocity, high resolution spatio-temporal bed evolution data are analyzed using three independent methods: (i) a bedform tracking method that identifies individual bedforms in longitudinal bed elevation profiles, (ii) a cross-correlation based, image matching technique in consecutive bathymetry scans similar to Particle Image Velocimetry, and (iii) two-dimensional frequency-wavenumber spectra marking a dispersion relation between bedform period and length, allowing estimation of Fourier-based, scale-dependent migration velocities. The comparative studies show that the spectral and bedform tracking methods present small differences in the migration velocity of medium-large bedforms. However, significant deviations occur in the small bedforms, mostly due to bedform sheltering or amplified exposure to the flow, which also contribute to their enhanced scale-dependent deformation. The analysis also shows that some form of scale separation is needed to extract the large and slowly migrating bedforms as they are masked by secondary features when several bedform orders coexist. Bathymetric Image Velocimetry reasonably estimates the averaged migration velocity and exhibits potential to study relations between spanwise bed surface velocity and local bedform kinematics.

58 GEOSCIENCES↗
DOE OSTI2023

Techno-economic analysis of advanced small modular nuclear reactors

Here, small modular nuclear reactors (SMRs) represent a robust opportunity to develop low-carbon and reliable power with the potential to meet cost parity with conventional power systems. This study presents a detailed, bottom-up economic evaluation of a 12 × 77 MW e (924 MW e total) light-water SMR (LW-SMR) plant, a 4 × 262 MW e (1,048 MW e ) gas-cooled SMR (GC-SMR) plant, and a 5 × 200 MW e (1,000 MW e total) molten salt SMR (MS-SMR) plant. Cost estimates are derived from equipment costs, labor hours, material inputs, and process-engineering models. The advanced SMRs are compared to natural gas combined cycle plants with and without post-combustion carbon capture and a conventional large nuclear reactor. Overnight capital cost (OCC) and levelized cost of energy (LCOE) estimates are developed. The OCC of the LW-SMR, GC-SMR, and MS-SMR are found to be $\$4,844$/kW, $\$4,355$/kW, and $\$3,985$/kW respectively. The LCOE of the LW-SMR, GC-SMR, and MS-SMR are found to be $\$89.6$/MWh, $\$81.5$/MWh, and $\$80.6$/MWh respectively. A Monte Carlo analysis is performed, for which the OCC and construction time of the LW-SMR is found to have a lower mean and standard deviation than a conventional large reactor. The LW-SMR OCC is found to have a mean of $\$5,233$/kW with a standard deviation of $\$658$/kW and a 90 % probability of remaining between $\$4,254$/kW and $\$6,399$/kW, while the construction duration is found to have a mean of 4.5 years with a standard deviation of 0.8 years and a 90 % probability of remaining between 3.4 and 6.0 years. The economic impact of economies of scale, simplification, modularization, and construction time for SMRs are discussed. Additionally, policy implications for direct SMR capital subsidies and the impact of a carbon tax on natural gas emissions are explored.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Convection-permitting hindcasting of diurnal variation of Mei-yu rainfall over East China with a global variable-resolution model

Two sets of 48-hr hindcast experiments for Mei-yu season using non-hydrostatic global variable-resolution model (MPAS-Atmosphere) with regional refinement at 4km resolution (V4km) and uniform 60km resolution (U60km) are first-time conducted to attempt at simulating the Mei-yu rainfall in 2015 over East China. The analysis focuses on the seasonal average of diurnal variation of precipitation amount (PA), intensity (PI), and frequency (PF). Both simulations reasonably reproduce the spatial distribution of PA. V4km is more skillful in simulating the spatial distributions and magnitudes of PF and PI. The diurnal cycle of Mei-yu rainfall shows a major early morning peak and a minor afternoon peak, contributed by precipitation during two sub-periods with distinct synoptic circulations. With strong Mei-yu in the first sub-period, the diurnal variation of PA is controlled by nocturnal southwesterly jet. V4km overestimates the morning peak mainly due to its bias in simulating boundary layer inertial oscillation. Although differences in PA between the simulations are small, U60km overestimates PF and underestimates PI. With weak Mei-yu in the second sub-period, the diurnal variation of PA is controlled by both synoptic circulation and local convection. At both resolutions, deviations in the large-scale circulation modulated by a few typhoons lead to positive biases in the morning peak of PA. After removing the typhoon impacts, V4km captures the observed diurnal cycle of PA well, while U60km significantly underestimates PA and PI particularly in the afternoon. Future studies focusing on advancing modeling of southwesterly jet and typhoons may further improve convection permitting simulation of Mei-yu rainfall.

Xu, Mingyue↗
DOE OSTI2021

r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional with the latest generation semi-classical London dispersion correction. The resulting density functional approximation r 2 SCAN-D4 has the speed of generalized gradient approximations while approaching the accuracy of hybrid functionals for general chemical applications. We demonstrate its numerical robustness in real-life settings and benchmark molecular geometries, general main group and organo-metallic thermochemistry, and non-covalent interactions in supramolecular complexes and molecular crystals. Main group and transition metal bond lengths have errors of just 0.8%, which is competitive with hybrid functionals for main group molecules and outperforms them for transition metal complexes. The weighted mean absolute deviation (WTMAD2) on the large GMTKN55 database of chemical properties is exceptionally small at 7.5 kcal/mol. This also holds for metal organic reactions with an MAD of 3.3 kcal/mol. The versatile applicability to organic and metal–organic systems transfers to condensed systems, where lattice energies of molecular crystals are within the chemical accuracy (errors <1 kcal/mol).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Learning unknown physics of non-Newtonian fluids

Here, we use physics-informed neural networks (PINNs) to learn viscosity models of two non-Newtonian systems (polymer melts and suspensions of particles) using only velocity measurements. For synthetic velocity data generated with the power-law viscosity model, the PINN-inferred viscosity model agrees with the analytical model for shear rates with large absolute values but deviates for shear rates near zero where the analytical model has an unphysical singularity. Once the viscosity model is learned the PINN method can solve the momentum conservation equation using only the boundary conditions.

42 ENGINEERING↗
DOE OSTI2025

On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates

Cellular automata (CA) models of as-solidified grain structure, originally developed and applied to casting, have become a common means of predicting grain structure resulting from Additive Manufacturing (AM) processes. The majority of these models are based on the decentered octahedron approach, which attempts to correct for the effect of grid anisotropy on the prediction of competitive solidification of dendritic grains. However, AM solidification occurs under cooling rates ($\dot{T}$) and thermal gradients (G) that are orders of magnitude larger than those encountered in casting, and no systematic investigation on the effect of the CA model cell size (Δx) and time step (Δt) on AM microstructure predictions has been performed. Here, in this study, such an investigation is first performed via simulation of individual grains of various crystallographic orientations with a fixed, unidirectional G, showing that CA prediction of the steady-state undercooling matched the expected values based on the interfacial response function at small G and deviated from the expected values at large G. Simulation of competitive growth of multiple grains showed a weakening of the predicted texture as G and Δx became large. Simulation of solidification under AM conditions, where G and $\dot{T}$ vary spatially across the melt pools, showed that not only does grain selection weaken and deviate from expectations at large Δx, but grains with crystallographic $\langle$100$\rangle$ aligned with the grid directions are more adversely affected by the temperature field discontinuities than grains with other crystallographic orientations. Despite the fact that the exact grain competition results depended on Δt, the overall texture development was notably less sensitive to Δt than Δx, provided that a reasonable value of Δt is selected based on the ratio of Δx to the maximum local solidification velocity in the simulation domain. Finally, from the directional solidification and AM simulation results, an analysis of computational cost compared to simulation resolution is performed based on an equation derived to quantify the relatively inaccuracy in grain selection based on the model and temperature field inputs. From this analysis, it is concluded that there is a need for algorithmic improvements to improve CA grain competition accuracy for large G processing conditions as sufficiently small Δx to resolve the necessary competition is intractable for many AM processing conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Iterative reconstruction excursions for Baryon Acoustic Oscillations and beyond

ABSTRACT The density field reconstruction technique has been widely used for recovering the baryon acoustic oscillation (BAO) feature in galaxy surveys that has been degraded due to non-linearities. Recent studies advocated adopting iterative steps to improve the recovery much beyond that of the standard technique. In this paper, we investigate the performance of a few selected iterative reconstruction techniques focusing on the BAO and the broad-band shape of the two-point clustering. We include redshift-space distortions, halo bias, and shot noise and inspect the components of the reconstructed field in Fourier space and in configuration space using both density field-based reconstruction and displacement field-based reconstruction. We find that the displacement field reconstruction becomes quickly challenging in the presence of non-negligible shot noise and therefore present surrogate methods that can be practically applied to a much more sparse field such as galaxies. For a galaxy field, implementing a debiasing step to remove the Lagrangian bias appears crucial for the displacement field reconstruction. We show that the iterative reconstruction does not substantially improve the BAO feature beyond an aggressively optimized standard reconstruction with a small smoothing kernel. However, we find taking iterative steps allows us to use a small smoothing kernel more ‘stably’, i.e. without causing a substantial deviation from the linear power spectrum on large scales. In one specific example we studied, we find that a deviation of 13 per cent in $P(k\sim 0.1\, h{\rm \,\,Mpc^{-1}})$ with an aggressive standard reconstruction can reduce to 3–4 per cent with iterative steps.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Concurrent Inter-Model Spread of Boreal Winter Westerly Jet Meridional Positions Between the Northern and Southern Hemispheres in CMIP6 Models

Here, this study investigates the inter-model spread of climatological extratropical westerly jets in boreal winter, using the historical simulation of 52 Coupled Model Intercomparison Project phase 6 (CMIP6) models from 1851 to 2014. The results show that there is a substantial spread in the latitude of the upper-tropospheric westerly jet across models, characterised by large inter-model standard deviations to both the poleward and equatorward sides of the jet axis, although the multi-model ensemble mean (MME) performs well in simulating meridional position of westerly jets. Furthermore, we detect the consistency of inter-model jet position spread between the Northern and Southern Hemispheres, based on the inter-model empirical orthogonal function (EOF) decomposition and correlation of regional-averaged zonal winds. Specifically, the models that simulate the westerly jets poleward/equatorward relative to the MME position in one hemisphere also tend to simulate the jets poleward/equatorward in the other hemisphere. Accordingly, we define a global jet spread index to depict the concurrence of jet shift in the two hemispheres. The results of inter-model regression analyses based on this index indicate that the models positioning the jets poleward than the MME tend to simulate a wider Hadley Cell, a poleward-shifted Ferrel Cell in the Southern Hemisphere, enhanced precipitation in the subtropics and suppressed precipitation in the tropics, and warmer sea surface temperatures in the subtropics and mid-latitudes. The present results suggest that improving the simulation of jet positions in climate models requires a comprehensive consideration of thermal states in the tropics and subtropics/mid latitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Imaging shapes of atomic nuclei in high-energy nuclear collisions

Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometre-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques at low energies. However, at these energies, their instantaneous shapes are obscured by long-timescale quantum fluctuations, making direct observation challenging. Here we introduce the collective-flow-assisted nuclear shape-imaging method, which images the nuclear global shape by colliding them at ultrarelativistic speeds and analysing the collective response of outgoing debris. This technique captures a collision-specific snapshot of the spatial matter distribution within the nuclei, which, through the hydrodynamic expansion, imprints patterns on the particle momentum distribution observed in detectors. We benchmark this method in collisions of ground-state uranium-238 nuclei, known for their elongated, axial-symmetric shape. Our findings show a large deformation with a slight deviation from axial symmetry in the nuclear ground state, aligning broadly with previous low-energy experiments. This approach offers a new method for imaging nuclear shapes, enhances our understanding of the initial conditions in high-energy collisions and addresses the important issue of nuclear structure evolution across energy scales.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Extensive analysis of reconstruction algorithms for DESI 2024 baryon acoustic oscillations

Reconstruction of the baryon acoustic oscillation (BAO) signal has been a standard procedure in BAO analyses over the past decade and has helped to improve the BAO parameter precision by a factor of ∼2 on average. The Dark Energy Spectroscopic Instrument (DESI) BAO analysis for the first year (DR1) data uses the “standard” reconstruction framework, in which the displacement field is estimated from the observed density field by solving the linearized continuity equation in redshift space, and galaxy and random positions are shifted in order to partially remove non-linearities. There are several approaches to solving for the displacement field in real survey data, including the multigrid (MG), iterative Fast Fourier Transform (iFFT), and iterative Fast Fourier Transform particle (iFFTP) algorithms. In this work, we analyze these algorithms and compare them with various metrics including two-point statistics and the displacement itself using realistic DESI mocks. We focus on three representative DESI samples, the emission line galaxies (ELG), quasars (QSO), and the bright galaxy sample (BGS), which cover the extreme redshifts and number densities, and potential wide-angle effects. We conclude that the MG and iFFT algorithms agree within 0.4% in post-reconstruction power spectrum on BAO scales with the RecSym convention, which does not remove large-scale redshift space distortions (RSDs), in all three tracers. The RecSym convention appears to be less sensitive to displacement errors than the RecIso convention, which attempts to remove large-scale RSDs. However, iFFTP deviates from the first two; thus, we recommend against using iFFTP without further development. In addition, we provide the optimal settings for reconstruction for five years of DESI observation. The analyses presented in this work pave the way for DESI DR1 analysis as well as future BAO analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Intrinsic alignments of galaxies around cosmic voids

ABSTRACT The intrinsic alignments of galaxies, i.e. the correlation between galaxy shapes and their environment, are a major source of contamination for weak gravitational lensing surveys. Most studies of intrinsic alignments have so far focused on measuring and modelling the correlations of luminous red galaxies with galaxy positions or the filaments of the cosmic web. In this work, we investigate alignments around cosmic voids. We measure the intrinsic alignments of luminous red galaxies detected by the Sloan Digital Sky Survey around a sample of voids constructed from those same tracers and with radii in the ranges: [20–30; 30–40; 40–50] h−1 Mpc and in the redshift range z = 0.4−0.8. We present fits to the measurements based on a linear model at large scales, and on a new model based on the void density profile inside the void and in its neighbourhood. We constrain the free scaling amplitude of our model at small scales, finding no significant alignment at 1σ for either sample. We observe a deviation from the null hypothesis, at large scales, of 2σ for voids with radii between 20 and 30 h−1 Mpc, and 1.5σ for voids with radii between 30 and 40 h−1 Mpc and constrain the amplitude of the model on these scales. We find no significant deviation at 1σ for larger voids. Our work is a first attempt at detecting intrinsic alignments of galaxy shapes around voids and provides a useful framework for their mitigation in future void lensing studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Importance of Considering Near-Surface Attenuation in Earthquake Source Parameter Estimation: Insights from Kappa at a Dense Array in Oklahoma

ABSTRACT Separating earthquake source spectra from propagation effects is challenging. The propagation effect contains a site-dependent term related to the high attenuation of shallow sediments. Neglecting the site-dependent attenuation can cause large biases and scattering in the corner-frequency (fc) estimates, resulting in significant stress-drop deviations. In this study, we investigate shallow attenuation at the LArge-n Seismic Survey in Oklahoma (LASSO) and site-related biases and scattering in source parameter measurements due to simplified attenuation models. We measure the high-frequency spectral decay parameter kappa on the vertical acceleration spectra of regional earthquakes (125 km away). The site-dependent kappa (κ0,acc) suggests that attenuation increases rapidly at shallow depth and is highly site-dependent. 10%–75% of the attenuation is site-dependent for S waves and even larger for P waves. The quality factor for S waves (QS) ranges from 10 to 100 in the upper 400 m. QP for P waves is mostly below 10 within the same depth. The Quaternary sediments tend to be more attenuating (QS<30), but the Permian rocks also can have high attenuation. We demonstrate that using a non-site-dependent attenuation model in single-spectra fitting leads to large scattering in fc estimates among stations with apparent good fits. The apparent fc can significantly deviate when the range of site-dependent kappa is large or with a higher assumed source spectral fall-off rate n. The biases in apparent fc depend on site condition and distance; however, the correlation between fc and these factors might not be obvious, depending on model assumptions. An apparent increase of stress drop with magnitude in a previous study for local microearthquakes (1.3

Chang, Hilary↗
DOE OSTI2023

Large-time correlation functions in bosonic lattice field theories

Large-time correlation functions have a pivotal role in extracting particle masses from Euclidean lattice field theory calculations, however little is known about the statistical properties of these quantities. In this work, the asymptotic form of the distributions of the correlation functions at vanishing momentum is determined for bosonic interacting lattice field theories with a unique gapped vacuum. It is demonstrated that the deviations from the asymptotic form at large Euclidean times can be utilized to determine the spectrum of the theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗