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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
DOE OSTI2025

Bayesian Calibration of Nuclear Graphite Property Models Accounting for Model Inadequacy and Impacts on Component Performance

Nuclear-grade structural graphite is extensively utilized in the core designs of various advanced nuclear reactors. In the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, including nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity requires accurate models of graphite's thermomechanical response. This report documents the Bayesian calibration of thermomechanical properties for nuclear-grade graphite and their application to graphite component modeling and simulation using the Grizzly code. As part of this work, uncertainty-quantified models were developed for the elastic modulus, coefficient of thermal expansion, irradiation-induced dimensional change, and irradiation-induced creep for graphite grades IG-110, NBG-18, NBG-17, PCEA, and 2114. Using a hierarchical Bayesian approach, multiple experimental data sources were combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due to inadequacies in the model and the inherent spread in the experimental data were quantified for three different models. These uncertainty-quantified models, with a model-form correction, were subsequently applied to a coupled-physics simulation of representative graphite components, revealing that the uncertainties have a large impact on the components' deformation.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Characterization of the Polarization Beam Response of SPT-3G Using Point Sources

Precise measurements of cosmic microwave background (CMB) polarization require rigorous control of instrumental systematics. For the South Pole Telescope's third-generation camera (SPT-3G), which observes in three bands centered near 95, 150, and 220 GHz, accurate beam characterization is critical for interpreting the polarized mm-wave sky. We present direct measurements of SPT-3G's polarized beam response from observations of 100 bright extragalactic point sources. Previous SPT-3G power spectrum analyses introduced a phenomenological parameter, $β_{\rm pol}$, to describe the polarization preserved in beam sidelobes, and found evidence for significant depolarization from the requirement of inter-frequency polarization power spectrum consistency. Our direct measurements yield $β_{\rm pol}=0.89\pm0.10$ at 95 GHz, $1.08\pm0.10$ at 150 GHz, and $0.90\pm0.22$ at 220 GHz, indicating minimal sidelobe depolarization. We validate these results with systematic tests of posterior sampling versus bootstrap resampling, real-space versus Fourier-space analysis, temperature-to-polarization leakage handling, covariance determination, and source selection. Compared to values inferred from previous cosmological analyses, our results differ by an effective $1.3σ$. This apparent discrepancy is model dependent, because the point source analysis derives much of its $β_{\rm pol}$ constraining power from higher multipoles than the power spectrum analysis. These measurements therefore admit three explanations for the frequency-dependent residuals observed in the power spectrum analysis: a statistical fluctuation, the need for more sophisticated polarized beam models, or systematics other than beam depolarization.

de Haan, T. [KEK, Tsukuba]↗
DOE OSTI2025

SpecDis: Value Added Distance Catalog for 4 Million Stars from DESI Year-1 Data

We present the SpecDis value-added stellar distance catalog accompanying DESI Data Release 1. SpecDis trains a feed-forward neural network (NN) with Gaia parallaxes and gets the distance estimates. To build up an unbiased training sample, we do not apply selections on parallax error or signal-to-noise (S/N) of the stellar spectra, and instead, we incorporate parallax error into the loss function. Moreover, we employ principal component analysis to reduce the noise and dimensionality of stellar spectra. Validated by independent external samples of member stars with precise distances from globular clusters, dwarf galaxies, stellar streams, combined with blue horizontal branch stars, we demonstrate that our distance measurements show no significant bias up to 100 kpc, and are much more precise than Gaia parallax beyond 7 kpc. The median distance uncertainties are 23%, 19%, 11%, and 7% for S/N < 20, 20 ≤ S/N < 60, 60 ≤ S/N < 100, and S/N ≥ 100. Selecting stars with ${\mathrm{log}}\,g\lt 3.8$ and distance uncertainties smaller than 25%, we have more than 74,000 giant candidates within 50 kpc of the Galactic center and 1500 candidates beyond this distance. Additionally, we develop a Gaussian mixture model to identify unresolvable equal-mass binaries by modeling the discrepancy between the NN-predicted and the geometric absolute magnitudes from Gaia parallaxes and identify 120,000 equal-mass binary candidates. Our final catalog provides distances and distance uncertainties for >4 million stars, offering a valuable resource for Galactic astronomy.

astronomy data analysis↗
DOE OSTI2017

The Next Generation Virgo Cluster Survey (NGVS). XXIV. The Red Sequence to ∼10{sup 6}L{sub ⊙} and Comparisons with Galaxy Formation Models

We use deep optical photometry from the Next Generation Virgo Cluster Survey (NGVS) to investigate the color–magnitude diagram for the galaxies inhabiting the core of this cluster. The sensitivity of the NGVS imaging allows us to continuously probe galaxy colors over a factor of ∼2 × 10{sup 5} in luminosity, from brightest cluster galaxies to scales overlapping classical satellites of the Milky Way (M{sub g{sup ′}} ∼ −9; M {sub *} ∼ 10{sup 6} M {sub ⊙}), within a single environment. Remarkably, we find the first evidence that the red sequence (RS) flattens in all colors at the faint-magnitude end (starting between −14 ≤ M{sub g{sup ′}} ≤ −13, around M {sub *} ∼ 4 × 10{sup 7} M {sub ⊙}), with the slope decreasing to ∼60% or less of its value at brighter magnitudes. This could indicate that the stellar populations of faint dwarfs in Virgo’s core share similar characteristics (e.g., constant mean age) over ∼3 mag in luminosity, suggesting that these galaxies were quenched coevally, likely via pre-processing in smaller hosts. We also compare our results to galaxy formation models, finding that the RS in model clusters have slopes at intermediate magnitudes that are too shallow, and in the case of semianalytic models, do not reproduce the flattening seen at both extremes (bright/faint) of the Virgo RS. Deficiencies in the chemical evolution of model galaxies likely contribute to the model-data discrepancies at all masses, while overly efficient quenching may also be a factor at dwarf scales. Deep UV and near-IR photometry are required to unambiguously diagnose the cause of the faint-end flattening.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Main and Fringe Field Computations for the Electrostatic Quadrupoles of the Muon g-2 Experiment Storage Ring

We consider semi-infinite electrostatic deflectors with plates of different thickness, including plates with rounded edges, and we calculate their electrostatic potential and field using conformal mappings. To validate the calculations, we compare the fringe fields of these electrostatic deflectors with fringe fields of finite electrostatic capacitors, and we extend the study to fringe fields of adjacent electrostatic deflectors with consideration of electrostatic induction, where field falloffs of semi-infinite electrostatic deflectors are slower than exponential and thus behave differently from most magnetic fringe fields. Building on the success with electrostatic deflectors, we develop a highly accurate and fully Maxwellian conformal mappings method for calculation of main fields of electrostatic particle optical elements. A remarkable advantage of this method is the possibility of rapid recalculations with geometric asymmetries and mispowered plates. We use this conformal mappings method to calculate the multipole terms of the high voltage quadrupole used in the storage ring of the Muon g-2 Experiment (FNALE- 0989). Completing the methodological framework, we present a method for extracting multipole strength falloffs of a particle optical element from a set of Fourier mode falloffs. We calculate the quadrupole strength falloff and its effective field boundary (EFB) for the Muon g-2 quadrupole, which has explained the experimentally measured tunes, while simple estimates based on a linear model exhibited discrepancies up to 2%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Dendrite-resolved, full-melt-pool phase-field simulations to reveal non-steady-state effects and to test an approximate model

In this report we study the epitaxial, columnar growth of (multiply oriented) dendrites/cells for a spot melt in a polycrystalline Al–Cu substrate using two-dimensional, phase-field, direct numerical simulations (DNS) at the full-melt-pool scale. Our main objective is to compare the expensive DNS model to a much cheaper but approximate “line” model in which a single-crystal phase-field simulation is confined to a narrow rectangular geometry. To perform this comparison, we develop algorithms that automatically extract quantities of interest (QoIs) from both DNS and line models. These QoIs allow us to quantitatively assess the assumptions in the line model and help us analyze its discrepancy with the DNS model. We consider four sets of heat source parameters, mimicking welding and additive manufacturing conditions, that create a combination shallow and deep melt pools. Our largest DNS simulation used 16K x 14K grid points in space. Our main findings can be summarized as follows. Under AM conditions, the QoIs of line models are in excellent agreement with the full DNS results for both shallow and deep melt pools. Under welding conditions, the primary spacing of the DNS model is smaller than the prediction of line model. We identify a geometric crowding effect that accounts for the discrepancies between the DNS and line models. We propose two potential mechanisms that determine the response of the microstructure to geometric crowding.

36 MATERIALS SCIENCE↗
DOE OSTI2013

First measurement of the muon antineutrino double-differential charged-current quasielastic cross section

The largest sample ever recorded of v ¯ μ charged-current quasielastic (CCQE, ν ¯<!-- ¯ --> μ + p → μ + + n ) candidate events is used to produce the minimally model-dependent, flux-integrated double-differential cross section d 2 σ d T μ d c o s θ μ ν ¯<!-- ¯ --> μ for v ¯ μ CCQE for a mineral oil target. This measurement exploits the large statistics of the MiniBooNE antineutrino mode sample and provides the most complete information of this process to date. In order to facilitate historical comparisons, the flux-unfolded total cross section $σ(E_ν)$ and single-differential cross section d dσ Q 2 on both mineral oil and on carbon are also reported. The observed cross section is somewhat higher than the predicted cross section from a model assuming independently acting nucleons in carbon with canonical form factor values. The shape of the data are also discrepant with this model. Finally, these results have implications for intranuclear processes and can help constrain signal and background processes for future neutrino oscillation measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Resolving the Discrepancies Between Empirical and Rayleigh Charge Limiting Models for Globular Proteins

Starting with the Rayleigh charge limiting model, a slightly different approach is used to account for the well-known discrepancy that exists between the said model and experimental ESI MS data for globular proteins. It is shown using published datasets that for globular proteins, the mass density ρ exhibits a weak second-order dependence on its mass M, according to ρ(M)∝M{sup -α}, α ~ 0.14. A direct equivalence established between ESI MS and x-ray techniques suggests a minimum but critical surface tension of 15.6 ± 5.2 mN/m for the droplet at the liquid-to-gas phase transition point. The packing density factor η for globular proteins is believed to lie between 1 (very tightly packed) and 4.6 (less tight, natively packed). While the Rayleigh charge limiting model has been linked historically to the CRM (J. Chem. Phys. 49:2240–2249, 1968; Anal. Chim. Acta 406:93–104, 2000), this paper does not expressly seek to justify the CRM, but rather uses empirical data and existing knowledge across subfields to help build a consistent picture of ESI MS phenomena that might be difficult to explain otherwise. These results would be useful in molecular dynamics (MD) simulations, understanding liquid-to-gas phase transitions and in opening up new routes for cross-calibration between ESI MS, IM MS, NMR and x-ray crystallography studies. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Moving closer to experimental level materials property prediction using AI

Abstract While experiments and DFT-computations have been the primary means for understanding the chemical and physical properties of crystalline materials, experiments are expensive and DFT-computations are time-consuming and have significant discrepancies against experiments. Currently, predictive modeling based on DFT-computations have provided a rapid screening method for materials candidates for further DFT-computations and experiments; however, such models inherit the large discrepancies from the DFT-based training data. Here, we demonstrate how AI can be leveraged together with DFT to compute materials properties more accurately than DFT itself by focusing on the critical materials science task of predicting “formation energy of a material given its structure and composition”. On an experimental hold-out test set containing 137 entries, AI can predict formation energy from materials structure and composition with a mean absolute error (MAE) of 0.064 eV/atom; comparing this against DFT-computations, we find that AI can significantly outperform DFT computations for the same task (discrepancies of $$>0.076$$ > 0.076 eV/atom) for the first time.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The molecular H{sub 2} emission and the stellar kinematics in the nuclear region of the Sombrero galaxy

We analyze the molecular H{sub 2} emission and the stellar kinematics in a data cube of the nuclear region of M104, the Sombrero galaxy, obtained with NIFS on the Gemini-north telescope. After a careful subtraction of the stellar continuum, the only emission line we detected in the data cube was H{sub 2}λ21218. An analysis of this emission revealed the existence of a rotating molecular torus/disk, aproximately co-planar with a dusty structure detected by us in a previous work. We interpret these two structures as being associated with the same obscuring torus/disk. The kinematic maps provided by the Penalized Pixel Fitting method revealed that the stellar kinematics in the nuclear region of M104 appears to be the result of the superposition of a “cold” rotating disk and a “hot” bulge. Using a model of a thin eccentric disk, we reproduced the main properties of the maps of the stellar radial velocity and of the stellar velocity dispersion, especially within a distance of 0′′.2 from the kinematic axis (in regions at larger distances, the limitations of a model of a thin rotating disk become more visible). The general behavior of the h{sub 3} map, which is significantly noisier than the other maps, was also reproduced by our model (although the discrepancies, in this case, are considerably higher). With our model, we obtained a mass of (9.0±2.0)×10{sup 8}M{sub ⊙} for the supermassive black hole of M104, which is compatible, at 1σ or 2σ levels, with the values obtained by previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Spectro-timing study of GX 339-4 in a hard intermediate state

We present an analysis of Nuclear Spectroscopic Telescope Array observations of a hard intermediate state of the transient black hole GX 339−4 taken in 2015 January. With the source softening significantly over the course of the 1.3 day long observation we split the data into 21 sub-sets and find that the spectrum of all of them can be well described by a power-law continuum with an additional relativistically blurred reflection component. The photon index increases from ∼1.69 to ∼1.77 over the course of the observation. The accretion disk is truncated at around nine gravitational radii in all spectra. We also perform timing analysis on the same 21 individual data sets, and find a strong type-C quasi-periodic oscillation (QPO), which increases in frequency from ∼0.68 to ∼1.05 Hz with time. The frequency change is well correlated with the softening of the spectrum. We discuss possible scenarios for the production of the QPO and calculate predicted inner radii in the relativistic precession model as well as the global disk mode oscillations model. We find discrepancies with respect to the observed values in both models unless we allow for a black hole mass of ∼100 M{sub ⊙}, which is highly unlikely. We discuss possible systematic uncertainties, in particular with the measurement of the inner accretion disk radius in the relativistic reflection model. We conclude that the combination of observed QPO frequencies and inner accretion disk radii, as obtained from spectral fitting, is difficult to reconcile with current models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Using Nucleon Multiplicities to Analyze Anti-Neutrino Interactions with Nuclei

The most commonly used, simple interaction models have not accurately described the nuclear effects on either neutrino-nucleus or anti-neutrino-nucleus interactions. Comparison of data collected by the MINERvA experiment and these models shows a discrepancy in the reconstructed hadronic energy distribution at momentum transfers below 0.8 GeV. Two nuclear model effects that were previously not modeled are possible culprits of this discrepancy. The first is known as random-phase-approximation and the second is the addition of a meson exchange current process, also known as two-particle two-hole due to its result in two particles leaving the nucleus with two holes left in their place. For the first time a neutron counting software algorithm has been created and used to compare the multiplicity and spatial distributions of neutrons between the simulation and data. There is localized sensitivity to the RPA and 2p2h effects and both help the simulation better describe the data. Ad ditional systematic or model effects are present which cause the simulation to overproduce neutrons, and potential causes are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Pair-instability Supernova Simulations: Progenitor Evolution, Explosion, and Light Curves

In recent years, the viability of the pair-instability supernova (PISN) scenario for explaining superluminous supernovae has all but disappeared except for a few slowly-evolving examples. However, PISNe are not predicted to be superluminous throughout the bulk of their mass range. In fact, it is more likely that the first PISN we see (if we have not seen one already) will not be superluminous. Here, we present hydrodynamic simulations of PISNe for four stellar models with unique envelope properties spanning the PISN mass range. In addition, we compute synthetic light curves (LCs) for comparison with current and future observations. We also investigate, in the context of our most massive model, the prospect of mixing in the supernova ejecta, alleviating discrepancies between current PISN models and the remaining superluminous candidate events. To this end, we present the first published 3D hydrodynamic simulations of PISNe. After achieving convergence between 1D, 2D, and 3D simulations, we examine mixing in the supernova ejecta and its affect on the bolometric LC. We observe slight deviations from spherical symmetry, which increase with the number of dimensions. We find no significant effects on the bolometric LC; however, we conclude that mixing between the silicon and oxygen rich layers caused by the Rayleigh–Taylor instability may affect spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Reconciling macro- with nano- carrier mobility measurements in organic photovoltaic blends

Conductive atomic force microscopy (CAFM) is a valuable tool for electrical characterization of organic photovoltaics. However, the quantitative interpretation of the data is complicated by an apparent disagreement between the carrier mobilities calculated by CAFM and those determined by macroscopic measurements, with no apparent physical explanation for the discrepancy. In the present work, the space charge limited current model (specifically Mott-Gurney law) and its assumptions are assessed, and a physical model reconciling this discrepancy is proposed. Its applicability on the tip-sample system used in CAFM measurements is discussed, by accounting for the high electric fields arising around the tip of the CAFM probe and affecting carrier mobility. Charge carrier mobility is calculated from current-voltage curves obtained from conductive atomic force microscopy spectroscopy scans done on Poly(3-hexylthiophene-2,5-diyl): 95% PC{sub 70}BM ([6,6]-Phenyl-C71-butyric acid methyl ester)/5% PC{sub 60}BM ([6,6]-Phenyl-C61-butyric acid methyl ester) samples for different concentration ratios of donor and acceptor. We show that charge carrier mobilities obtained with this model are in satisfactory agreement with macroscopic measurements available in literature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of Time Lapse VSP Integration Workflow: A Case Study at Farnsworth CO2-EOR Project

Abstract This study aims to develop a 4D Vertical Seismic Profile (VSP) integration workflow to improve the prediction of subsurface stress changes. The selected study site is a 5-spot pattern within the ongoing CO2-EOR operations at the Farnsworth Field Unit FWU in Ochiltree County, Texas. The specific pattern has undergone extensive geological and geomechanical characterization through the acquisition of 3D seismic data, geophysical well logs, and core. This workflow constrains a numerical hydromechanical model by applying a penalty function formed between "modeled" versus "observed" time-lapse compressional and shear seismic velocity changes. Analyses of geophysical logs and ultra-sonic measurements on core exhibit measurable sensitivities to changes in both fluid saturation and mean effective stress. These data are used to develop a site-specific rock physics model and stress-velocity relationship, which inform the numerical models used to generate the "modeled" portion of the penalty function. The "observed" portion of the penalty function is provided by a novel elastic full-waveform inversion of the available 3D baseline and three monitor surveys to produce high-quality estimates of time-lapse compressional and shear seismic velocity changes. The modeling workflow accounts sequentially for fluid substitution and stress impacts. Hydrodynamic and geomechanical properties of the 3D coupled numerical model are estimated through geostatistical integration of well log and core data with 3D seismic inversion products. Changes in seismic velocities due to fluid substitution are computed using the Biot-Gassmann workflow and site-specific rock physics. Stress impacts on time-lapse seismic velocity changes are modeled from the effective stress output of the hydromechanical model and are initially based on the velocity versus effective stress relationship extracted from core mechanical testing. Based on the principle of superposition of seismic wavefields, seismic velocity changes attributed to fluid substitution and that due to changes in mean effective stress are treated as linearly additive. The modeled results are upscaled using Backus averaging to reconcile scale discrepancies between the modeled and measured datasets to formulate the penalty function. This manuscript presents the forward modeling process and concludes that for the base case, the seismic velocity changes due to mean effective stress dominates over the seismic velocity changes attributed to fluid substitution because of the extensive range of the pressure perturbations. Successful minimization of this penalty function calibrates the coupled hydrodynamic geomechanical numerical model and affirms the suitability of acoustic time-lapse measurements such as 4D-VSP for geomechanical calibration.

02 PETROLEUM↗
DOE OSTI2025

A Semi-Detailed Pyrolytic Gas-Phase Kinetic Model for the Volatiles of Polyethylene Thermal Degradation

This work presents a semi-detailed kinetic model to address the pyrolytic gas-phase reactivity of volatiles formed during thermal degradation of polyethylene (PE). The model builds on a validated multi-step condensed-phase model and employs validated lumping approaches. Short-chain compounds are modelled with high detail, while long-chain ones are described by surrogate species representative of diesel-cuts (NC16H32) and waxes (NC30H60). The reactivity of short chains is described through the comprehensive CRECK kinetic model, updated to align C5-C7 olefins based on recent literature experimental data. Due to the lack of experimental data for longer olefins, their reactivity is modeled by analogy to the shorter ones, ensuring an asymptotic behavior with increasing carbon numbers. The semi-detailed model is validated through experimental data on PE pyrolysis, assuming an instantaneous mixing of the inert inlet flow with released volatiles, followed by a segregated plug-flow behavior. Validation across different reactor setups confirms the model’s capability to predict detailed product distributions. Despite minor discrepancies, the proposed model effectively captures experimental trends. Further work will address modelling the reactivity in oxygen-containing environments.

kinetics↗
DOE OSTI2022

Exploring ENSO-Induced Anomalies over North America in Historical and Future Climate Simulations That Use HadGEM2-ESM Output to Drive WRF

Projected changes to the El Niño Southern Oscillation (ENSO) climate mode have been explored using global Earth system models (ESMs). Regional expressions of such changes have yet to be fully advanced and may require the use of regional downscaling. Here, we employ regional climate modeling (RCM) using the Weather Research and Forecasting (WRF) model at convection-permitting resolution and nested in output from the HadGEM2 ESM. We quantify ENSO teleconnections to temperature and precipitation anomalies in historical and future climate scenarios over eastern North America. Two paired simulations are run, a strong El Niño (positive ENSO phase) and a weak La Niña (negative ENSO phase), for the historical and future years. The HadGEM2 direct output and HadGEM2-WRF simulation output are compared to the anomalies derived from the NOAA ENSO Climate Normals dataset. The near-surface temperature and precipitation differences by ENSO phase, as represented by the HadGEM2-WRF historical simulations, show a poor degree of association with the NOAA ENSO Climate Normals, in part because of the large biases in the HadGEM2 model. Downscaling with the WRF model does improve the agreement with the observations, and large discrepancies remain. The model chain HadGEM2-WRF reverses the sign of the ENSO phase response over eastern North America under simulations of the future climate with high greenhouse gas forcing, but due to the poor agreement with the NOAA ENSO Climate Normals it is difficult to assign confidence to this prediction.

54 ENVIRONMENTAL SCIENCES↗