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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Sensitivity Study of Multiscale and Phenomenological Elasto-Viscoplastic Grade 91 Material Models for Component-Scale Response

Many advanced nuclear reactor concepts currently being developed are targeting higher operating temperatures relative to the current fleet of light water nuclear reactors, for efficiency gains and other operational considerations. The design of high temperature structural components with reliable long-term operational performance will depend on material models that accurately capture the inelastic deformation mechanisms active in these environments. In this work, we perform a detailed parameter sensitivity analysis of two unified elasto-viscoplastic Grade 91 material models capable of capturing long term high temperature creep deformation. The first model is a phenomelogical material model from the Nuclear Engineering Material Library (NEML) developed at Argonne National Lab. The NEML model parameters and their uncertainty were fit to a range of Grade 91 experimental data using Bayesian Markov Chain Monte Carlo analysis. The second model is a LAROMance data-driven surrogate material model developed at Los Alamos National Lab. The LAROMance model is fit to a large database of responses produced by a mechanistic crystal plasticity based polycrystal model. Parameters for the LAROMance surrogate material model reflect the pedigree of the Grade 91 microstructure. Both material models have been integrated into the Grizzly code, based on the open-source MOOSE multiphysics simulation framework, to simulate both the progression of aging mechanisms and the effects of that aging on nuclear power plant structures. Grizzly is used analyze a three-dimensional Grade 91 piping system to compare the long-term inelastic response predicted by these two fundamentally different models and assess the sensitivity of the material model input parameters on this quantity of interest.

42 ENGINEERING↗
DOE OSTI2023

Extracting model-independent nuclear level densities away from stability

The nuclear level density (NLD) is a fundamental measure of the complex structure of atomic nuclei at relatively high energies. Here, in this study, we present the first model-independent measurement of the absolute partial NLD for a short-lived nucleus. For this purpose we adapt the recently introduced “shape method” for β-decay experiments, providing the shape of the γ-ray strength function for exotic nuclei. In this work, we show that combining the shape method with the β-Oslo technique allows for the extraction of the NLD of the populated states without the need for theoretical input. This development opens the way for the extraction of experimental NLDs far from stability with major implications in astrophysical and other applications. We benchmark our approach using data for the stable 76 Ge nucleus, finding excellent agreement with previous experimental results. In addition, we present new experimental data and determine the absolute partial level density for the short-lived 88 Kr nucleus. Our results suggest a fivefold increase in the NLD for the case of 88 Kr, compared to the recommended values from semimicroscopic Hartree-Fock Bogoliubov calculations recommended by the RIPL3 nuclear data library. However, our results are in good agreement with other semimicroscopic level density models. We demonstrate the impact of our method on the 87 Kr(n, γ) neutron capture rate and show that our experimental uncertainties for NLDs fulfill the requirements needed for astrophysical calculations predicting r-process abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

BISON High Burnup Structure Modeling Capabilities Validated with a Selection of the Halden IFA-650 Rods

The U.S. Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS)program aims to develop predictive capabilities using computational methods for the analysis and design of advanced reactor and fuel cycle systems. This program has been supporting the development of BISON, a high-fidelity and high-resolution fuel performance tool at the engineering scale. This document continues analysis and refinement of capabilities added to BISON early this calendar year in regards to the incorporation of capabilities applicable to extended burnups in response to industry interest. Details are provided on high burnup thermal conductivity models, a refitting of the high-burnup structure (HBS) porosity formation model to include additional data, the coupling of the HBS volume fraction model to thermal conductivity and fine fragmentation models, and validation activities. The IFA-650.4 and IFA-650.9 loss of coolant accident (LOCA) analyses are revisited with the latest developments in this report. A new validation case, IFA-650.14 has also been added to the BISON test suite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Lipkin model on a quantum computer

Atomic nuclei are important laboratories for exploring and testing new insights into the universe, such as experiments to directly detect dark matter or explore properties of neutrinos. The targets of interest are often heavy, complex nuclei that challenge our ability to reliably model them (as well as quantify the uncertainty of those models) with classical computers. Hence there is great interest in applying quantum computation to nuclear structure for these applications. As an early step in this direction, especially with regards to the uncertainties in the relevant quantum calculations, we develop circuits to implement variational quantum eigensolver (VQE) algorithms for the Lipkin-Meshkov-Glick model, which is often used in the nuclear physics community as a testbed for many-body methods. Here, we present quantum circuits for VQE for two and three particles and discuss the construction of circuits for more particles. Implementing the VQE for a two-particle system on the IBM Quantum Experience, we identify initialization and two-qubit gates as the largest sources of error. We find that error mitigation procedures reduce the errors in the results significantly, but additional quantum hardware improvements are needed for quantum calculations to be sufficiently accurate to be competitive with the best current classical methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Integration Plan for NEAMS Structural Materials and Chemistry MSR Modeling

As part of its broad objective to support advanced reactor development, the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has a strong interest in developing simulation capabilities to address chemistry and corrosion issues for molten salt reactors (MSRs). To that end, the Structural Materials & Chemistry (SMC) technical area within the NEAMS program is developing a set of codes and databases to describe the behavior of molten salts and their interactions with structural materials. This document reviews the current activities with respect to MSR-relevant codes and is an effort to improve their integration in simulating MSR systems. Interoperability between the codes being developed is critical for the success of the NEAMS-developed MSR simulation capability. This is greatly facilitated by having codes based on the MOOSE framework when possible, and by developing interfaces to MOOSE-based tools for those tools that are not based on that framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Efficacy of the symmetry-adapted basis for ab initio nucleon-nucleus interactions for light- and intermediate-mass nuclei

We study the efficacy of a new ab initio framework that combines the symmetry-adapted (SA) no-core shell-model approach with the resonating group method (RGM) for unified descriptions of nuclear structure and reactions. We obtain ab initio neutron-nucleus interactions for 4 He, 16 O, and 20 Ne targets, starting with realistic nucleon-nucleon potentials. We discuss the effect of increasing model space sizes and symmetry-based selections on the SA-RGM norm and direct potential kernels, as well as on phase shifts, which are the input to calculations of cross sections. We demonstrate the efficacy of the SA basis and its scalability with particle numbers and model space dimensions, with a view toward ab initio descriptions of nucleon scattering and capture reactions up through the medium-mass region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Shell-model study of calcium isotopes toward their drip line

Here, we report in this paper a study in terms of the nuclear shell model about the location of the calcium isotopes drip line. The starting point is considering the realistic two-body potential derived by Entem and Machleidt within chiral perturbation theory at next-to-next-to-next-to-leading order (N 3 LO), as well as a chiral three-body force at next-to-next-to-leading order (N 2 LO) whose structure and low-energy constants are consistent with the two-body potential. Then we construct the effective single-particle energies and residual interaction needed to diagonalize the shell-model Hamiltonian. The calculated two-neutron separation energies agree nicely with experiment until 56 Ca, which is the heaviest isotope whose mass has been measured, and do not show any sign of two-neutron emission until 70 Ca . We discuss the role of the choice of the model space in determining the neutron drip line, and also the dependence of the results on the parameters of the shell-model Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Extended experimental inferential structure determination method in determining the structural ensembles of disordered protein states

Proteins with intrinsic or unfolded state disorder comprise a new frontier in structural biology, requiring the characterization of diverse and dynamic structural ensembles. Here we introduce a comprehensive Bayesian framework, the Extended Experimental Inferential Structure Determination (X-EISD) method, which calculates the maximum log-likelihood of a disordered protein ensemble. X-EISD accounts for the uncertainties of a range of experimental data and back-calculation models from structures, including NMR chemical shifts, J-couplings, Nuclear Overhauser Effects (NOEs), paramagnetic relaxation enhancements (PREs), residual dipolar couplings (RDCs), hydrodynamic radii (R h ), single molecule fluorescence Förster resonance energy transfer (smFRET) and small angle X-ray scattering (SAXS). We apply X-EISD to the joint optimization against experimental data for the unfolded drkN SH3 domain and find that combining a local data type, such as chemical shifts or J-couplings, paired with long-ranged restraints such as NOEs, PREs or smFRET, yields structural ensembles in good agreement with all other data types if combined with representative IDP conformers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A hybrid porous model for full reactor core scale CFD investigation of a prismatic HTGR

Three-dimensional (3-D) Computational Fluid Dynamics (CFD) analysis of a whole nuclear reactor core is a tremendous challenge due to the large geometric volume and complex structures. Here, this research presents a hybrid porous (HP) model to simplify a prismatic High Temperature Gas-cooled Reactor (HTGR) core, so 3-D CFD investigation can be performed on a full reactor core scale. In the HP model, the prototypic small coolant channels in the nuclear fuel blocks are lumped together to form multiple equivalent large coolant channels, and then the porous medium flow model is applied to each of them. Therefore, heat transfer in fuel blocks is computed by a hybrid combination of solid energy and porous flow energy equations. The similarity between the HP model and prototypic model is achieved by deriving the porous flow permeability, inertial resistance factor, and artificial thermophysical properties. Compared with the widely used whole porous (WP) flow model, the HP model preserves more realistic geometric structures, and therefore more accurate physical processes. The General Atomics' Modular High Temperature Gas-cooled Reactor (MHTGR) design was chosen as a prototype to demonstrate the methodology. Simulations were performed using the prototypic CFD model and HP model at steady-state forced circulation, steady-state natural circulation, and transient conditions that correspond to normal operation, extended period of pressurized cool down, and short-term transients after reactor shutdown, respectively. The comparison shows good agreement between the HP model and prototypic model in the maximum fuel temperature, average solid temperature, and helium flow rate, which demonstrates the potential applicability of the HP model for a full reactor core scale simulation in the future. As a benefit, the HP model reduces the mesh quantity by a factor of 50 from a prototypic model. Correspondingly, the computation time was reduced by a factor of at least 30.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Strong gravity extruding peaks in speed of sound profiles of massive neutron stars

The speed of sound squared (SSS) s 2 in massive neutron stars (NSs) characterizes not only the stiffness of supradense neutron-rich matter within but also equivalently properties of the curved geometry due to the strong-field gravity and matter-geometry coupling. A peaked density or radius profile of s 2 has been predicted for massive NSs using various NS equation of state (EOS) models. However, the nature, cause, location and size of the peak in s 2 profiles are still very EOS model dependent. In this work, we investigate systematically s 2 profiles in massive NSs in a new approach that is independent of the nuclear EOS model and without any presumption about the NS structure and/or composition. In terms of the small quantities (reduced radius, the energy density and pressure scaled by their central values), we perform double-element perturbative expansions in solving perturbatively the scaled Tolman-Oppenheimer-Volkoff (TOV) equations and analyzing s 2 profiles from the Newtonian limit to the general relativistic (GR) case. The GR term in the TOV equations plays a twofold role: it compresses NS matter and modifies the pressure/energy density ratio from small values in Newtonian stars showing no s 2 peak to large ones for massive NSs possessing a peak in their s 2 profiles, and eventually takes away the peak in extremely compact/massive NSs approaching the causality limit. In particular, the peaked behavior in s 2 is expected to emerge near the center of massive NSs like PSR J⁢0740+6620, while a sharp phase transition is unlikely to occur there. Furthermore, these features revealed from our analyses are universal as they are intrinsic properties of the GR stellar structure equations independent of the still very uncertain EOS of supradense neutron-rich matter in NSs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Single-nucleon knockout cross sections for reactions producing resonance states at or beyond the drip line

Single-nucleon knockout cross sections from fast secondary beams of the proton-drip-line nuclei 9 C, 13 O, and 17 Ne on a 9 Be target have been studied with emphasis on the production of resonance states. These states were identified by their invariant mass, and resonances with two-, three-, and five-body exit channels were examined. The measured cross sections for these states were compared with eikonal-model predictions using shell-model or variational Monte Carlo spectroscopic factors. The experimental yields were found to be suppressed relative to the model predictions, especially when a well-bound neutron or proton is removed. This suppression exceeds that found systematically in measured inclusive cross sections to particle-bound final states. In neutron knockout from 9 C and 13 O projectiles, this suppression of the unbound ground-state residuals yield is a factor of two to three times larger than that found in the bound final-state studies. Modifications to the structure of these systems due to coupling of the shell-model configurations to the continuum is expected to contribute to this extra suppression, especially when the final state is a near-threshold resonance. Furthermore, other considerations including the role of nuclear dynamics may be required to explain all the observed trends.

6 ≤ A ≤ 19↗
DOE OSTI2026

Correlating Protein Dynamics and Catalytic Activity of a Model Hydrogenase Using Paramagnetic and Biological Nuclear Magnetic Resonance Spectroscopy

Rational catalyst design remains a significant challenge, with electronic structure, steric, and electrostatic effects known to contribute to activity. Recently, dynamics has been recognized as another factor that impacts catalysis, though identifying and predicting these effects has remained out of reach. Nickel-substituted rubredoxin (NiRd), a protein-based mimic of a hydrogenase enzyme, serves as a model catalytic system in which dynamics can be systematically investigated with respect to activity. While over 30 secondary-sphere mutants of NiRd have been shown to be catalytically active, no significant correlation was observed between the rates and catalytic overpotential or electronic structure, prompting questions about the protein-derived factors that modulate activity. Here, in this work, NMR spectroscopy was used to investigate the roles of substrate accessibility, protein dynamics, and protein stability in controlling catalysis. Significant paramagnetic effects from the nickel center (S = 1) isolate the methylene proton resonances of the metal-coordinating cysteine residues. The sensitivity of resonance positions and linewidths to local environment offers an opportunity to study dynamical molecular changes around the metal center with high resolution. Machine learning algorithms were employed to identify correlations between the catalytic activity and the paramagnetic NMR spectra. These analyses revealed spectroscopic features of specific cysteine protons that report on catalytic overpotential and increased turnover rates, which are further supported by the results obtained using high-field NMR techniques. Collectively, these studies indicate the potential for multifrequency NMR techniques to resolve key contributors to catalytic activity and highlight the importance of local and outer-sphere dynamics.

Protein Engineering↗
DOE OSTI2023

Probing proton cross-shell excitations through the two-neutron removal from 38 Ca

Bound states of the neutron-deficient, near-dripline nucleus 36 Ca were populated in two-neutron removal from the ground state of 38 Ca, a direct reaction sensitive to the single-particle configurations and couplings of the removed neutrons in the projectile wave function. Final-state exclusive cross sections for the formation of 36 Ca and the corresponding longitudinal momentum distributions, both determined through the combination of particle and γ-ray spectroscopy, are compared to predictions combining eikonal reaction theory and shell-model two-nucleon amplitudes from the USDB, USDC, and ZBM2 effective interactions. The final-state cross-section ratio σ($2$$^{+}_{1}$) / σ (0 + ) shows particular sensitivity and is approximately reproduced only with the two-nucleon amplitudes from the ZBM2 effective interaction that includes proton cross-shell excitations into the pf shell. Characterizing the proton pf-shell occupancy locally and schematically, an increase of the sd – pf shell gap by 250 keV yields an improved description of this cross-section ratio and simultaneously enables a reproduction of the B(E2;$0$$^{+}_{1}$ → $2$$^{+}_{1}$) excitation strength of 36 Ca. Furthermore, this highlights an important aspect if a new shell-model effective interaction for the region was to be developed on the quest to model the neutron-deficient Ca isotopes and surrounding nuclei whose structure is impacted by proton cross-shell excitations.

20 ≤ A ≤ 38↗
DOE OSTI2021

BISON: A Flexible Code for Advanced Simulation of the Performance of Multiple Nuclear Fuel Forms

BISON is a nuclear fuel performance application built using the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element library. One of its major goals is to have a great amount of flexibility in how it is used, including in the types of fuel it can analyze, the geometry of the fuel being modeled, the modeling approach employed, and the dimensionality and size of the models. Fuel forms that can be modeled include standard light water reactor fuel, emerging light water reactor fuels, tri-structural isotropic fuel particles, and metallic fuels. BISON is a platform for research in nuclear fuel performance modeling while simultaneously serving as a tool for the analysis of nuclear fuel designs. Recent research in BISON includes techniques such as the extended finite element method for fuel cracking, exploration of high-burnup light water reactor fuel behavior, swelling behavior of metallic fuels, and central void formation in mixed-oxide fuel. BISON includes integrated documentation for each of its capabilities, follows rigorous software quality assurance procedures, and has a growing set of rigorous verification and validation tests.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Concrete Structure Health Monitoring Using Vibro-acoustic Testing and Machine Learning

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on margins of safety in existing codes. Research is required to deploy online monitoring capability to assess the health of concrete structures in nuclear power plants and perform predictive analytics based on heterogeneous measurements, in order to reduce the operation and maintenance costs. The research effort described in this report focuses on the health monitoring of concrete slabs containing reactive aggregates using the vibro-acoustic modulation (VAM) technique and predictive modeling. The research is developing an approach to enable detection, localization, and estimation of the extent of degradation in concrete slabs due to alkali-silica reaction (ASR). The project outcomes are generic and extendable to other degradation modes in concrete. A concrete slab without reinforcements was cast at Vanderbilt University and cured in aggressive conditions to accelerate ASR degradation. In this report, we develop a methodology for the automation of VAM testing, and the construction of machine learning models to facilitate damage localization in concrete structures. We investigate how machine learning models based on physics simulation data can be effectively utilized for damage localization (damage location and depth) and estimation in a concrete slab specimen. Our study indicates that these models could potentially support damage localization and estimation for NPP structures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Impact of non‐framework cation mixing on the structure and crystallization behavior of model high‐level waste glasses

Abstract Spinel crystallization is known to be detrimental to the operation of Joule heated ceramic melters during the vitrification of iron‐rich high‐level nuclear wastes (HLW) into borosilicate glasses. The literature on this subject focuses on tackling the problem by developing empirical constraints to design compositions, which limit the fraction of spinels formed in the melter or by developing empirical models to predict the settling behavior of spinels in the melter as a function of the glass composition. While these empirical models can predict the behavior of most of the compositions, they are not failsafe as there are always some compositions, whose behavior is beyond the predictive ability of these models. This can lead to undesirable situations during the vitrification of the nuclear waste, and therefore an in‐depth investigation of the chemo‐structural descriptors controlling the crystallization behavior in these glasses is warranted. Accordingly, the present study aims to understand the impact of non‐framework cation mixing (i.e., Li + /Na + and Ca 2+ /Na + ) on the structure (through Raman spectroscopy and Mössbauer spectroscopy) and crystallization behavior (through XRD, SEM‐EDS, and vibrating sample magnetometry) of iron‐rich model HLW glasses in the system: (mol.%) x M y O–(25− x ) Na 2 O–9.12 B 2 O 3 –6.4 Al 2 O 3 –51.25 SiO 2 –7.22 Fe 2 O 3 –0.38 MnO–0.08 Cr 2 O 3 –0.55NiO (M y O = Li 2 O or CaO).

Balasubramanya, Nikhila↗
DOE OSTI2021

25 Siβ + -decay spectroscopy

Background: β-decay spectroscopy provides valuable information on exotic nuclei and a stringent test for nuclear theories beyond the stability line. Purpose: To search for new β-delayed protons and γ rays of 25 Si to investigate the properties of 25 Al excited states. Method: 25 Si β decays were measured by using the Gaseous Detector with Germanium Tagging system at the National Superconducting Cyclotron Laboratory. The protons and γ rays emitted in the decay were detected simultaneously. Here, a Monte Carlo method was used to model the Doppler broadening of 24 Mg γ-ray lines caused by nuclear recoil from proton emission. Shell-model calculations using two newly developed universal sd-shell Hamiltonians were performed. Results: The most precise 25Si half-life to date has been determined. A new proton branch at 724(4) keV and new proton-γ-ray coincidences have been identified. Three 24 Mg γ-ray lines and eight 25 Al γ-ray lines are observed for the first time in 25 Si decay. The first measurement of the 25 Si β-delayed γ-ray intensities through the 25 Al unbound states is reported. All the bound states of 25 Al are observed to be populated in the β decay of 25 Si. Several inconsistencies between the previous measurements have been resolved, and new information on the 25 Al level scheme is provided. An enhanced decay scheme has been constructed and compared to the mirror decay of 25 Na and the shell-model calculations. Conclusions: The measured excitation energies, γ-ray and proton branchings, log $ft$ values, and Gamow-Teller transition strengths for the states of 25 Al populated in the β decay of 25 Si are in good agreement with the shell model calculations, offering gratifyingly consistent insights into the fine nuclear structure of 25 Al.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗