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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Magnetothermal properties of Ho 1-x Dy x Al 2 (x = 0, 0.05, 0.10, 0.15, 0.25 and 0.50) compounds

Magnetic and magnetocaloric properties of H o 1 - x D y x A l 2 compounds with x = 0 , 0.05 , 0.10 , 0.15 , 0.25 and 0.50 , modelled using a Hamiltonian that includes the exchange interactions between Ho-Dy, Ho-Ho and Dy-Dy ions in addition to the crystalline electric field and the Zeeman effects, have been compared with those determined experimentally. In order to reproduce experimentally observed global ferromagnetic ordering temperatures and spin reorientation transition temperatures as x Dy varies, the exchange interactions between Ho-Dy and Ho-Ho were set as free parameters and adjusted to match the experimental results. We demonstrate that heat capacity of polycrystalline materials in non-zero magnetic fields can be satisfactory reproduced by using the average of multiple magnetic field directions with respect to the crystallographic coordinate system, while reasonably good agreement between experimentally determined and theoretically predicted magnetocaloric effects can be achieved considering an average of only three field directions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Patchy particle model of hydrated amorphous silica

Glasses corroded in static aqueous conditions typically reach a slow, residual rate of dissolution as a result of the complex interplay between multiple processes. While intrinsically suited to address this problem, Monte Carlo (MC) models developed to date have relied on lattices to describe the amorphous structure of glass and are thus unable to reproduce the residual rate of glass corrosion. A recently developed MC approach based on amorphous structures derived from molecular dynamics simulations offers a solution [Kerisit and Du J. Non-Cryst. Solids 522 (2019) 119601], but it requires a simple model that can rapidly relax the glass-water interface upon each dissolution/condensation event to retain the ability of MC simulations to reach large spatial and temporal scales. To this end, a patchy particle model of hydrated amorphous silica was developed and evaluated against atomistic simulations in this work. Models of water and amorphous silica were first developed separately, and cross terms were then defined to enable simulations of hydrated amorphous silica structures with varying water content. While the nature of its interaction potential prevents the patchy particle model from reproducing simultaneously the structure and dynamics of the systems of interest with a single set of parameters, it described well the connectivity of hydrated amorphous silica structures and the local coordination geometry of individual species. Therefore, this model opens the door to MC simulations of the residual rate of glass corrosion and offers an alternative to atomistic models to investigate the evolution of silica gels over large spatial and temporal scales.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten

Hydrogen (H) trapping by helium-vacancy (He$-$V) complexes in bulk and the near surface region of tungsten (W) have been investigated by molecular statics calculations that evaluate two different W$-$H interatomic potentials, which use the same W$-$He, He$-$He and He$-$H potentials. One of the W$-$H potentials is a bond-order potential (BOP) developed by Juslin et al., while the other is an embedding atom method (EAM) potential developed by Wang et al. Both potentials overestimate the H binding energies to He clusters in bulk W, as compared to DFT calculations, but properly predict the functional form of the H binding energies to He clusters with increasing number of He and H. The BOP simulations reveal that H binding energies to He x V complexes generally increase with increasing number of He. However, the EAM results indicate that the H binding energy as a function of number of He depends on the number of H, and the H binding energies change slightly at high He content. Compared with available DFT data, both BOP and EAM underestimate the H binding energies to He x V 2 H m complexes. Here, the BOP reproduces the He formation energy below a W surface, while the EAM potential better reproduces the H formation energy and the interactions between H and He$-$V complexes. Based on these comparisons, we determine that the EAM potential is more accurate than BOP for large-scale molecular dynamics simulations of W$-$He$-$H interactions. The EAM potential predicts that the difference in the average binding energies of H to stable He$-$V complexes near the W surface is less than 0.2 eV and the difference decreases with increasing He content. Thus, the EAM potential indicates that the effect of surfaces on H binding energies to large He$-$V complexes below the W surfaces can be ignored.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗
DOE OSTI2018

Synapse: Synthetic application profiler and emulator

Abstract Motivated by the need to emulate workload execution characteristics on high- performance and distributed heterogeneous resources, we introduce Synapse. Synapse is used as a proxy application (or "representative application") for real workloads, with the advantage that it can be tuned in different ways and dimensions, and also at levels of granularity that are not possible with real applications. Synapse has a platform-independent application profiler, and has the ability to emulate profiled workloads on a variety of resources. Experiments show that the automated profiling performed using Synapse captures an application's characteristics with high fidelity. The emulation of an application using Synapse can reproduce the application's execution behavior in the original run- time environment, and can also reproduce those behaviors on different run-time environments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Evaluation of electronic state of Cs-adsorbed clay minerals by NEXAFS analysis using DFT calculations

In this work, a combined analytical method of NEXAFS measurement and DFT-calculation was employed for the evaluation of Cs states in clay minerals. The measured Cs M 4,5 NEXAFS spectra of Cs halides were analyzed using the DFT-calculations in order to establish the analytical methods. The NEXAFS spectra of the Cs halides were well reproduced by incorporating the core-hole strength. The Cs M 4,5 NEXAFS spectrum of the clay minerals was well reproduced by the DFT-calculations including the major transitions and tail structures with the established method. Further evaluation of this spectrum by charge density analysis suggested that these major transitions and the tail structures likely reflect the bonding state and the local environment around the Cs atoms. Comparison of electronic states of Cs in the clay mineral with those in the Cs halides by DFT-calculations has shown that the interaction between Cs and the nearest-neighbor atom is largest in the clay mineral, which differs from those of Cs halides. This happened due to the energy level of Cs-5s and 5p, which was closer to that of O-2s and 2p than the s and p orbitals of other alkali metal and alkali earth metal elements.

36 MATERIALS SCIENCE↗
DOE OSTI2019

TENDL: Complete Nuclear Data Library for Innovative Nuclear Science and Technology

The TENDL library is now established as one of the major nuclear data libraries in the world, striving for completeness and quality of nuclear data files for all isotopes, evaluation methods, processing and applied performance. To reach this status, some basic principles have been applied which sets it apart from other libraries: reproducible dedicated evaluations when differential data are available, through determination of nuclear models implemented in TALYS and their parameters, completeness (with or without experimental data), format and processing standardization, automation of production and reproducibility. In this paper, we will outline how such an approach has become a reality, and recall some of the past successes since the first TENDL release in 2008. Next, we will demonstrate the performance of the latest TENDL releases for different application fields, as well as new approaches for uncertainty quantification based on Bayesian inference methods and possible differential and integral adjustments. Also, current limitations of the library performances due to modelling and needs for new and more precise experimental data will be outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

An Automated Ultraclean Ion Exchange Separation Method for the Determinations of 232Th and 238U in Copper using Inductively Coupled Plasma Mass Spectrometry

This work presents a novel automated analytical method developed for high throughput ultrasensitive determinations of Th and U in copper using inductively coupled plasma mass spectrometry (ICP-MS). The method is based on the use of ultra clean sample preparation procedures including the use of a fully automated off-line chromatography system for the extraction and pre-concentration of the analytes prior to ICP-MS analysis. The separation system is equipped with a single reusable chromatographic column that, with the rigorously clean procedures developed herein, provided a low carryover, low background, and reproducible automated separation method. Isotope dilution methods were used for quantitation. Method Detection Limits (MDLs) of 3.7 and 9.4 fg·g-1 were obtained for the quantitation of 232Th and 238U in copper, respectively, corresponding to activities of 0.0148 and 0.116 microBq·kg-1 for 232Th and 238U, respectively. The analytical method provided high and reproducible tracer recoveries. The use of an automated system significantly reduced the extremely tedious active work time required for the chemist (by ca. 80%) relative to manually performing the separation. This method could be adapted to other critical sample matrices requiring the utmost in high throughput clean chemistry procedures for automated ultrasensitive analyses.

Arnquist, Isaac J.↗
DOE OSTI2021

UCGretina geant4 simulation of the GRETINA Gamma-Ray Energy Tracking Array

UCGretina, a geant4 simulation of the GRETINA gamma-ray tracking array of highly-segmented high-purity germanium detectors is described. We have developed a model of the array, in particular of the Quad Module and the capsules, that gives good agreement between simulated and measured photopeak efficiencies over a broad range of gamma-ray energies and reproduces the shape of the measured Compton continuum. Both of these features are needed in order to accurately extract gamma-ray yields from spectra collected in in-beam gamma-ray spectroscopy measurements with beams traveling at v / c ≳0.3 at the National Superconducting Cyclotron Laboratory and the Facility for Rare Isotope Beams. In the process of developing the model, we determined that millimeter-scale layers of passive germanium surrounding the active volumes of the simulated crystals must be included in order to reproduce measured photopeak efficiencies. In conclusion, we adopted a simple model of effective passive layers and developed heuristic methods of determining passive-layer thicknesses by comparison of simulations and measurements for a single crystal and for the full array. Prospects for future development of the model are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

G4CMP: Condensed matter physics simulation using the G$\scriptsize{\mathrm{EANT}}$4 toolkit

G4CMP simulates phonon and charge transport in cryogenic semiconductor crystals using the Geant4 toolkit. The transport code is capable of simulating the propagation of acoustic phonons as well as electron and hole charge carriers. Herein processes for anisotropic phonon propagation, oblique charge-carrier propagation, and phonon emission by accelerated charge carriers are included. The simulation reproduces theoretical predictions and experimental observations such as phonon caustics, heat-pulse propagation times, and mean charge-carrier drift velocities. In addition to presenting the physics and features supported by G4CMP, this report outlines example applications from the dark matter and quantum information science communities. These communities are applying G4CMP to model and design devices for which the energy transported by phonons and charge carriers is germane to the performance of superconducting instruments and circuits placed on silicon and germanium substrates. The G4CMP package is available to download from GitHub: github.com/kelseymh/G4CMP.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Automated reactor physics analysis framework of High Flux Isotope Reactor low-enriched uranium silicide dispersion fuel designs

The High Flux Isotope Reactor (HFIR) is a versatile research reactor that provides one of the highest steady-state neutron fluxes of any reactor in the world. The HFIR reactor physics team investigated the conversion of the current 93 wt% highly enriched uranium U 3 O 8 -Al dispersion fuel to a 19.75% low-enriched uranium (LEU) U 3 Si 2 -Al dispersion fuel. The team continuously develops a Python module to streamline the analysis steps required for an LEU core design to ensure reproducible and agile design iteration. The Python module automates the data processing between analysis steps and automates the input perturbation for branch calculations and design changes. The automated framework has proven to significantly increase the efficiency and reproducibility of the reactor physics team to design High Flux Isotope Reactor (HFIR) LEU cores and thoroughly analyze performance metrics, safety metrics, and thermal safety margins. Consequently, the team can now respond rapidly to fuel fabrication engineer and thermal-hydraulic-structural analyst requests. Numerous combinations of LEU fuel designs are explored, of which two LEU fuel designs are presented here in this paper: a low density silicide design, and a high-density silicide design. Results show that both designs meet or exceed safety and performance metrics with exception for minor differences caused by the hardened spectrum from LEU.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

RELAP5-3D validation studies based on the High Temperature Test facility

In the spring and summer of 2019, experiments were conducted at the High Temperature Test Facility (HTTF) that form the basis of an upcoming high-temperature gas-cooled reactor (HTGR) thermal hydraulics (T/H) benchmark. HTTF is an integral effects test facility for HTGR T/H modeling validation. This paper presents RELAP5-3D models of two of those experiments: PG-27, a pressurized conduction cooldown (PCC); and PG-29, a depressurized conduction cooldown (DCC). These models used the RELAP5-3D model of HTTF originally developed by Paul Bayless as a starting point. The sensitivity analysis and uncertainty quantification code, RAVEN was used to perform calibration studies for the steady-state portion of PG-27. Here we developed four PG-27 calibrations based on steady-state conditions. These calibrations all used an effective thermal conductivity equal to 36 % of the measured thermal conductivity, but they differed with respect to the frictional pressure drops and radial conduction models. These models all captured the trends in steady-state temperature distributions and transient temperature behavior well. All four calibrations show room for improvement in predicting the transient temperature rise. The smallest error in temperature rise during the transient was a 21 % underprediction, and the largest was a 48 % underprediction. The errors in transient temperature rise are largely a result of a mismatch in power density between the RELAP5-3D model and the experiment due to the location of active heater rods along the boundary between heat structures in the model. The best of these calibrations was applied to PG-29 to model the DCC. Once again, temperatures during the transient were underpredicted but trends in temperature were captured. The RELAP5-3D model captured trends in the data but could not reproduce measured temperatures exactly. This result is not attributed to deficiencies in the experimental data or to RELAP5–3D itself. Rather, this result likely arises due to the some of the assumptions and decisions made when the RELAP5-3D model was first developed, prior to the execution of HTTF experiments. An agreement in prediction of temperature trends but challenges reproducing HTTF temperatures within measurement uncertainty is consistent with previous analyses of HTTF in the literature. Future RELAP5-3D validation activities centered around HTTF may be able to provide greater insight into the code’s capabilities for HTGR modeling with a more finely nodalized model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Λ c + production in Pb–Pb collisions at s NN = 5.02 TeV

A measurement of the production of prompt $\Lambda^+_c$ baryons in Pb–Pb collisions at $\sqrt{s_{NN}} = 5.02$ TeV with the ALICE detector at the LHC is reported. The $\Lambda^+_c$ and $\Lambda^-_c$ were reconstructed at midrapidity ($\mid{y}\mid < 0.5$) via the hadronic decay channel $\Lambda^+_c$ $\rightarrow {pK^0_s}$ (and charge conjugate) in the transverse momentum and centrality intervals GeV/c and 0–80%. The ratio, which is sensitive to the charm quark hadronisation mechanisms in the medium, is measured and found to be larger than the ratio measured in minimum-bias pp collisions at TeV and in p–Pb collisions at TeV. In particular, the values in p–Pb and Pb–Pb collisions differ by about two standard deviations of the combined statistical and systematic uncertainties in the common interval covered by the measurements in the two collision systems. The ratio is also compared with model calculations including different implementations of charm quark hadronisation. The measured ratio is reproduced by models implementing a pure coalescence scenario, while adding a fragmentation contribution leads to an underestimation. The nuclear modification factor, , is also presented. The measured values of the of , and non-strange D mesons are compatible within the combined statistical and systematic uncertainties. They show, however, a hint of a hierarchy , conceivable with a contribution from coalescence mechanisms to charm hadron formation in the medium.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Chiral three-nucleon force and continuum for dripline nuclei and beyond

Three-nucleon force and continuum play important roles in reproducing the properties of atomic nuclei around driplines. Therefore it is valuable to build up a theoretical framework where both effects can be taken into account to solve the nuclear Schrödinger equation. To this end, in this letter, we have expressed the chiral three-nucleon force within the continuum Berggren representation, so that bound, resonant and continuum states can be treated on an equal footing in the complex-momentum space. To reduce the model dimension and computational cost, the three-nucleon force is truncated at the normal-ordered two-body level and limited in the sd-shell model space, with the residual three-body term being neglected. We choose neutron-rich oxygen isotopes as the test ground because they have been well studied experimentally, with the neutron dripline determined. The calculations have been carried out within the Gamow shell model. The quality of our results in reproducing the properties of oxygen isotopes around the neutron dripline shows the relevance of the interplay between three-nucleon force and the coupling to continuum states. We also analyze the role played by the chiral three-nucleon force, by dissecting the contributions of the 2π exchange, 1π exchange and contact terms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Measurement of groomed jet substructure observables in p+p collisions at $\sqrt{s} =$ 200 GeV with STAR

In this letter, measurements of the shared momentum fraction ( z g ) and the groomed jet radius ( R g ), as defined in the SoftDrop algorithm, are reported in p+p collisions at s = 200 GeV collected by the STAR experiment. These substructure observables are differentially measured for jets of varying resolution parameters from R = 0.2 – 0.6 in the transverse momentum range 15 < p T , jet < 60 GeV/ c . These studies show that, in the p T , jet range accessible at s = 200 GeV and with increasing jet resolution parameter and jet transverse momentum, the z g distribution asymptotically converges to the DGLAP splitting kernel for a quark radiating a gluon. The groomed jet radius measurements reflect a momentum-dependent narrowing of the jet structure for jets of a given resolution parameter, i.e., the larger the p T , jet , the narrower the first splitting. For the first time, these fully corrected measurements are compared to Monte Carlo generators with leading order QCD matrix elements and leading log in the parton shower, and to state-of-the-art theoretical calculations at next-to-leading-log accuracy. We observe that PYTHIA 6 with parameters tuned to reproduce RHIC measurements is able to quantitatively describe data, whereas PYTHIA 8 and HERWIG 7, tuned to reproduce LHC data, are unable to provide a simultaneous description of both z g and R g , resulting in opportunities for fine parameter tuning of these models for p+p collisions at RHIC energies. We also find that the theoretical calculations without non-perturbative corrections are able to qualitatively describe the trend in data for jets of large resolution parameters at high p T , jet , but fail at small jet resolution parameters and low jet transverse momenta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Implications of a weakening N = 126 shell closure away from stability for r -process astrophysical conditions

The formation of the third r-process abundance peak near A ∼ 195 is highly sensitive to both nuclear structure far from stability and the astrophysical conditions that produce the heaviest elements. In particular, the N = 126 shell closure plays a crucial role in shaping this peak. Experimental data hints that the shell weakens as proton number departs from Z = 82, a trend largely missed by global mass models. To investigate its impact on r-process nucleosynthesis, we employ both standard global models with strong closures and modified Duflo-Zuker (DZ) models that reproduce the weakening, combined with three sets of β − -decay rates. Strong shell closures generate sharply peaked abundances, whereas weakened closures consistent with the experimental trend produce broader, flatter patterns. Accurately reproducing the solar third peak under weakened shell strength requires sufficiently neutron-rich conditions that significant fission occurs, and slower decay rates. These results demonstrate that a weakening N = 126 shell closure away from stability imposes significant constraints on the astrophysical environments of the r-process and underscores the need for precise mass measurements and improved characterization of β − -decay properties in this region.

N = 126 closed shells↗
DOE OSTI2026

System-size dependence of charged-particle suppression in ultrarelativistic nucleus-nucleus collisions

High-energy partons lose energy while propagating through the hot, strongly interacting medium produced in ultrarelativistic nucleus-nucleus collisions, leading to a suppression of particle production at high transverse momentum (p T ). The dependence of this energy loss on the size of the colliding nuclear system has yet to be firmly established experimentally. This Letter presents a systematic study of charged-particle suppression across four different nucleus-nucleus collision systems using nuclear modification factors (R AA ) measured by the CMS Collaboration at the CERN LHC. Previous CMS measurements of R AA in oxygen-oxygen, xenon-xenon, and lead-lead collisions are recast with identical p T intervals and are complemented by the first measurement of the charged-particle R AA in neon-neon collisions at $\sqrt{S_{NN}}$ = 5.36 Te V . The neon-neon data correspond to an integrated luminosity of 0.76 nb −1 . The R AA in all collision systems examined show similar qualitative trends as a function of p T , but have a magnitude which is ordered with the nucleon number A. The R AA feature a downward slope at low p T , a local minimum at around 5–7 Ge V , and an upward slope with increasing p T . The R AA are also compared in terms of A 1/3 , which is proportional to the nuclear radius. Models including only initial-state nuclear effects fail to reproduce the observed trends, whereas energy loss models reproduce the trends in the region p T > 9.6 Ge V .

CMS↗