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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Neutron Skin Measurement of 208Pb and 48Ca Using Parity Violating Electron Scattering

Parity-violating electron scattering experiments (PVES) provides a clean probe of neutron densities that is model independent and free from strong interaction uncertainties in interpretation. The PREX-2 and CREX experiments were run in 2019 and 2020 at Jefferson laboratory measured the nucleon skin thickness, the difference between the r.m.s. neutron radius Rn and the r.m.s. proton radius Rp, of 208Pb and 48Ca via parity violating electroweak asymmetry in the elastic scattering of longitudinally polarized electrons. PREX-2 experiment was performed with 950 MeV electrons scattered at a 5¿ angle with Q2 = 0.00616 ± 0.00004 (GeV/c)2, while CREX used 2182 MeV electrons at the same angle with Q2 = 0.0297 ± 0.0002 (GeV/c)2. For PREX-2 the measured asymmetry was AP V = 550 ± 16 (stat.) ± (syst.) ppb, which corresponds to Rskin = 0.278 ± 0.078 (exp.) ± 0.012 (theo.) fm. The CREX asymmetry was AP V = 2668 ± 106 (stat.) ± 40 (syst.) ppb, which corresponds to Rskin = 0.121 ± 0.026 (exp.) ±0.024 (model) fm. One of the crucial systematic uncertainty that PREX-2 and CREX were sensitive to was the non-parity violating asymmetries that resulted from the helicity correlated false asymmetries in the polarized electron beam. There was a lot of work put towards understanding and suppressing the asymmetries arising from these effects. The parity violating asymmetry measurement required a very precise determination of the electron beam polarization. To accurately determine the beam polarization, a Compton polarimeter was used during both PREX-2 and CREX. A careful alignment of the laser to the Fabry-Perot cavity, data analysis and systematic control was employed to get a precise beam polarization result for the experiments. The PREX-2 measurement has broad implications for increasing our knowledge about neutron star structure and the equation of state of nuclear matter. The combined PREX and CREX results will have implications for future energy density functional calculations and the theory of nuclear structure.

Premathilake, Sachinthani↗
DOE OSTI2020

Sensitivity of D meson azimuthal anisotropies to system size and nuclear structure

Recent experimental data at the Large Hadron Collider (LHC) confirmed that the soft sector azimuthal anisotropies in central XeXe collisions are sensitive to deformations in the wave function of the Xenon nucleus. Additionally, the CMS experiment found that D meson flow is slightly suppressed compared to other particle species when considering quark number scaling in small systems of pPb compared to PbPb. In this talk we used the D and B Mesons Modular (DAB-MOD) code coupled to Trento+v-USPhydro to calculate the R AA and v n ’s of D mesons using different energy loss models and Langevin techniques. Comparing D mesons R AA and v n in PbPb to XeXe collisions it is found that in central collisions D meson azimuthal anisotropies are sensitive to details in the nuclear structure wave function of Xenon. Additionally, we find that in mid-central collisions the smaller system size of XeXe suppresses D meson flow.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Potential applications of microbial genomics in nuclear non-proliferation

As nuclear technology evolves in response to increased demand for diversification and decarbonization of the energy sector, new and innovative approaches are needed to effectively identify and deter the proliferation of nuclear arms, while ensuring safe development of global nuclear energy resources. Preventing the use of nuclear material and technology for unsanctioned development of nuclear weapons has been a long-standing challenge for the International Atomic Energy Agency and signatories of the Treaty on the Non-Proliferation of Nuclear Weapons. Environmental swipe sampling has proven to be an effective technique for characterizing clandestine proliferation activities within and around known locations of nuclear facilities and sites. However, limited tools and techniques exist for detecting nuclear proliferation in unknown locations beyond the boundaries of declared nuclear fuel cycle facilities, representing a critical gap in non-proliferation safeguards. Microbiomes, defined as “characteristic communities of microorganisms” found in specific habitats with distinct physical and chemical properties, can provide valuable information about the conditions and activities occurring in the surrounding environment. Microorganisms are known to inhabit radionuclide-contaminated sites, spent nuclear fuel storage pools, and cooling systems of water-cooled nuclear reactors, where they can cause radionuclide migration and corrosion of critical structures. Microbial transformation of radionuclides is a well-established process that has been documented in numerous field and laboratory studies. These studies helped to identify key bacterial taxa and microbially-mediated processes that directly and indirectly control the transformation, mobility, and fate of radionuclides in the environment. Expanding on this work, other studies have used microbial genomics integrated with machine learning models to successfully monitor and predict the occurrence of heavy metals, radionuclides, and other process wastes in the environment, indicating the potential role of nuclear activities in shaping microbial community structure and function. Results of this previous body of work suggest fundamental geochemical-microbial interactions occurring at nuclear fuel cycle facilities could give rise to microbiomes that are characteristic of nuclear activities. These microbiomes could provide valuable information for monitoring nuclear fuel cycle facilities, planning environmental sampling campaigns, and developing biosensor technology for the detection of undisclosed fuel cycle activities and proliferation concerns.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Integrated Nanotechnologies

Nanomaterials offer exceptional properties for photonic, electronic, quantum, magnetic, structural, mechanical, chemical, nuclear, and biological functionality. However, real access to enhanced functionality remains limited without connecting the nanoscale across the mesoscale to macroscale assemblies and the ability to define and control nanomaterials organization, interactions, and interfaces. Integration is essential for accessing and controlling functionality to harness nanomaterials properties while also generating new behaviors and properties. Integration thus provides a route to discovering, generating, and using intrinsic and emergent nanomaterials properties, which define the two focus areas of this leadership theme.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Second Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

The central importance of the nuclear data curated by the US Nuclear Data Program (USNDP) for clean energy generation, national security, nonproliferation, medical applications, and space exploration as well as basic science was described in a prior report issued by the DOE/NSF Nuclear Science Advisory Committee subcommittee on Nuclear Data (NSAC-ND) in September 2022. In this report, we present a set of fourteen (14) recommendations that will enhance and advance DOE-NP's stewardship of nuclear data. The first three recommendations focus on the existing core USNDP capabilities, namely: 1) Support the nuclear structure evaluation workforce to improve the currency, consistency, and accessibility of the Evaluated Nuclear Structure Data File (ENSDF); 2) Enhance nuclear reaction evaluation within the USNDP in support of the Evaluated Nuclear Data File (ENDF) through expansion of the workforce and integration of high-performance computing, automation, and machine learning and; 3) Continue atomic mass evaluation in support AME and NUBASE databases. This is followed by eight (8) recommendations representing new cross-cutting initiatives involving both measurement and evaluation to address outstanding nuclear data needs. These new initiatives require a highly trained, diverse workforce that includes personnel with expertise from both inside and outside the nuclear physics community from which evaluators have traditionally been recruited. As such, many of these initiatives are accomplished via a Topical Nuclear Data Collaborations (TNDC). A TNDC is made up of domestic and international stakeholders, subject matter and nuclear data experts, and nuclear data evaluators and features a workforce development plan to ensure that nuclear data evaluators maintain currency in the relevant applications and are seen as equity partners in the endeavor. These include: 1) Establish a coordinated effort to improve evaluation and modeling in nuclear astrophysics for stellar dynamics, multi-messenger astronomy and nucleosynthesis; 2) Initiate a TNDC to develop and maintain nuclear structure evaluation beyond discrete states, including nuclear level densities, photon strength functions and photonuclear data for improved reaction modeling, and exploring nuclear structure at finite temperature; 3) Create a TNDC to perform correlated fission data evaluation, including cross sections, fragment yields, v(A), v(E n ) for nuclear energy, national security, nonproliferation and basic science; 4) From a panel of subject matter experts to establish and annually update a roster of key decay data to nurture its accelerated dissemination including both measurement and evaluation for targeted high-value nuclides for national security, nonproliferation and medical applications; 5) Comprehensive, consistent neutron-induced structure and reaction data for nuclear energy, national security, nonproliferation and planetary nuclear spectroscopy; 6) Charged-particle stopping powers for detector design, space effects and ion beam therapy; 7) High-energy reactions for space exploration and medical nuclide production, and; 8) The creation of an infrastructure for open data and data preservation for use by the entire nuclear physics community. All told, these initiatives require approximately $6.5M increase in NP support of the USNDP in fiscal year 2023 dollars and would require at least 3-5 years to carry out due to the length of time needed to recruit and train new nuclear data researchers. This relatively modest investment would help ensure that the fruits of the nuclear data research carried out by DOE-NP and its collaborators would be brought to bear to address some of the most important needs of our nation and the world. To ensure effective execution of this plan, we present an overview of recruitment, training, and retention goals for the USNDP, the centerpiece of which is a mutually agreed upon code of conduct. Finally, we identify the facility and instrumentation needed to perform the recommended experimental activities. This includes a short review of target fabrication capabilities, reactors, neutron beam, light- and heavy-stable ion, gamma-ray, high-energy and radioactive ion beam facilities. Lastly, a more complete appendix of experimental facilities previously compiled is included with new input provided for 6 facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Skyrme-Hartree-Fock-Bogoliubov mass models on a 3D mesh: III. From atomic nuclei to neutron stars

Here, we present BSkG3, the latest entry in the Brussels-Skyrme-on-a-grid series of large-scale models of nuclear structure based on an energy density functional. Compared to its predecessors, the new model offers a more realistic description of nucleonic matter at the extreme densities relevant to neutron stars. This achievement is made possible by incorporating a constraint on the infinite nuclear matter properties at high densities in the parameter adjustment, ensuring in this way that the predictions of BSkG3 for the nuclear Equation of State are compatible with the observational evidence for heavy pulsars with M > 2M ⊙ . Instead of the usual phenomenological pairing terms, we also employ a more microscopically founded treatment of nucleon pairing, resulting in extrapolations to high densities that are in line with the predictions of advanced many-body methods and are hence more suited to the study of superfluidity in neutron stars. By adopting an extended form of the Skyrme functional, we are able to reconcile the description of matter at high densities and at saturation density: the new model further refines the description of atomic nuclei offered by its predecessors. A qualitative improvement is our inclusion of ground state reflection asymmetry, in addition to the spontaneous breaking of rotational, axial, and time-reversal symmetry. Quantitatively, the model offers lowered root-mean-square deviations on 2457 masses (0.631 MeV), 810 charge radii (0.0237 fm) and an unmatched accuracy with respect to 45 primary fission barriers of actinide nuclei (0.33 MeV). Reconciling the complexity of neutron stars with those of atomic nuclei establishes BSkG3 as a tool of choice for applications to nuclear structure, the nuclear equation of state and nuclear astrophysics in general.

Physics↗
DOE OSTI2020

Accessing the Single-Particle Structure of the Pygmy Dipole Resonance in 208 Pb

New experimental data on the neutron single-particle character of the Pygmy Dipole Resonance (PDR) in Pb 208 are presented. They were obtained from ( d , p ) and resonant proton scattering experiments performed at the Q3D spectrograph of the Maier-Leibnitz Laboratory in Garching, Germany. The new data are compared to the large suite of complementary, experimental data available for Pb 208 and establish ( d , p ) as an additional, valuable, experimental probe to study the PDR and its collectivity. Furthermore, besides the single-particle character of the states, different features of the strength distributions are discussed and compared to large-scale shell model (LSSM) and energy-density functional plus quasiparticle-phonon model theoretical approaches to elucidate the microscopic structure of the PDR in Pb 208 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Cluster model of C 12 in the density functional theory framework

We employ the constrained density functional theory to investigate cluster phenomena for the 12 C nucleus. The proton and neutron densities are generated from the placement of three 4 He nuclei (α particles) geometrically. These densities are then used in a density constrained Hartree-Fock calculation that produces an antisymmetrized state with the same densities through energy minimization. In the calculations no a priori analytic form for the single-particle states is assumed and the full energy density functional is utilized. The geometrical scan of the energy landscape provides the ground state of 12 C as an equilateral triangular configuration of three αs with molecular bond like structures. The use of the nucleon localization function provides further insight to these configurations. One can conclude that these configurations are a hybrid between a pure mean-field and a pure α particle condensate. Furthermore, this development could facilitate density functional theory based fusion calculations with a more realistic 12 C ground state.

6 ≤ A ≤ 19↗
DOE OSTI2021

Modeling Activities Related to Waste Form Degradation: Progress Report

This report represents the milestone deliverable M4SF-21SN010309021 “Modeling Activities Related to Waste Form Degradation: Progress Report” that describes the progress of R&D activities of ongoing modeling investigations specifically on nuclear waste glass degradation, Density Functional Theory (DFT) studies on clarkeite structure and stability, and electrochemical modeling of spent nuclear fuel (SNF). These activities are part of the newly-created Waste form Testing, Modeling, and Performance work package at Sandia National Laboratories (SNL). This work package is part of the “Inventory and Waste Form Characteristics and Performance” control account that includes various experimental and modeling activities on nuclear waste degradation conducted at Oak Ridge National Laboratory (ORNL), SNL, Argonne National Laboratory (ANL), and Pacific Northwest National Laboratory (PNNL).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Modeling Activities Related to Waste Form Degradation: Progress Report

This report represents the milestone deliverable M4SF-22SN010309092 “Modeling Activities Related to Waste Form Degradation: Progress Report” that describes the progress of R&D activities of ongoing modeling investigations specifically on nuclear waste glass degradation, Density Functional Theory (DFT) studies on clarkeite structure and stability, and electrochemical model development of spent nuclear fuel (SNF). These activities are part of the Waste Form Testing, Modeling, and Performance work package at Sandia National Laboratories (SNL). This work package is part of the “Inventory and Waste Form Characteristics and Performance” control account that includes various experimental and modeling activities on nuclear waste degradation conducted at Oak Ridge National Laboratory (ORNL), SNL, Argonne National Laboratory (ANL), and Pacific Northwest National Laboratory (PNNL).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Femtosecond stimulated Raman spectro-microscopy for probing chemical reaction dynamics in solid-state materials

Femtosecond stimulated Raman spectroscopy (FSRS) is a chemically specific vibrational technique that has the ability to follow structural dynamics during photoinduced processes such as charge transfer on the ultrafast timescale. FSRS has a strong background in following structural dynamics and elucidating chemical mechanisms; however, its use with solid-state materials has been limited. As photovoltaic and electronic devices rely on solid-state materials, having the ability to track the evolving dynamics during their charge transfer and transport processes is crucial. Following the structural dynamics in these solid-state materials will lead to the identification of specific chemical structures responsible for various photoinduced charge transfer reactions, leading to a greater understanding of the structure–function relationships needed to improve upon current technologies. Furthermore, isolating the specific nuclear motions and molecular structures that drive a desired physical process will provide a chemical blueprint, leading to the rational design and fabrication of efficient electronic and photovoltaic devices. In this perspective, we discuss technical challenges and experimental developments that have facilitated the use of FSRS with solid-state samples, explore previous studies that have identified structure–function relationships in charge transfer reactions, and analyze the future developments that will broaden and advance the field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2020

Quantified limits of the nuclear landscape

The chart of the nuclides is limited by particle drip lines beyond which nuclear stability to proton or neutron emission is lost. Predicting the range of particle-bound isotopes poses an appreciable challenge for nuclear theory as it involves extreme extrapolations of nuclear masses well beyond the regions where experimental information is available. Still, quantified extrapolations are crucial for a wide variety of applications, including the modeling of stellar nucleosynthesis. We use microscopic nuclear global mass models, current mass data, and Bayesian methodology to provide quantified predictions of proton and neutron separation energies as well as Bayesian probabilities of existence throughout the nuclear landscape all the way to the particle drip lines. Here, we apply nuclear density functional theory with several energy density functionals. We also consider two global mass models often used in astrophysical nucleosynthesis simulations. To account for uncertainties, Bayesian Gaussian processes are trained on the separation-energy residuals for each individual model, and the resulting predictions are combined via Bayesian model averaging. This framework allows to account for systematic and statistical uncertainties and propagate them to extrapolative predictions. We establish and characterize the drip-line regions where the probability that the nucleus is particle- bound decreases from 1 to 0. In these regions, we provide quantified predictions for one- and two-nucleon separation energies. According to our Bayesian model averaging analysis, 7759 nuclei with Z ≤ 119 have a probability of existence ≥ 0.5. The extrapolation results obtained in this study will be put through stringent tests when new experimental information on existence and masses of exotic nuclei becomes available. In this respect, the quantified landscape of nuclear existence obtained in this study should be viewed as a dynamical prediction that will be fine-tuned when new experimental information and improved global mass models become available.

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

Spectroscopic factors, overlaps, and isospin symmetry from an R -matrix point of view

Background: Spectroscopic factors, overlaps, and isospin symmetry are often used in conjunction with single-particle wave functions for the phenomenological analysis of nuclear structure and reactions. Many differing prescriptions for connecting these quantities to physically relevant asymptotic normalization constants or widths are available in the literature, but their relationship and degree of validity are not always clear. Purpose: This paper derives relationships among the above quantities of interest using well-defined methodology and starting assumptions. Method: R -matrix theory is used as the primary tool to interoperate among the quantities of interest to this work. Particular attention is paid to effects arising from beyond the nuclear surface, where isospin symmetry is strongly violated. Results: Relationships between the quantities of interest are derived. Example applications of these methods to mirror levels in nucleon + 12 C, nucleon + 16 O, and nucleon + 26 Al are presented. A new approach to multilevel mirror symmetry is derived and applied to the first three 2 + states of 18 O and 18 Ne. Conclusions: In this work, the relationship between the quantities of interest is clarified and certain procedures are recommended. It is found that the asymptotic normalization constant of the second 2 + state in 18 Ne deduced from the mirror state in 18 O is significantly larger than found in previous work. This finding has the effect of increasing the 17 F($\textit{p,γ}$) 18 Ne reaction rate in novae.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Global calculation of two-neutrino double- β decay within the finite amplitude method in nuclear density functional theory

Two-neutrino double-beta (2νββ) decay has been used to constrain the neutron-proton part of effective interactions, which in turn is used to compute the nuclear matrix elements for neutrinoless double-beta decay, the observation of which would have important consequences for fundamental physics. We carefully examine 2νββ matrix elements within the proton-neutron quasiparticle random-phase approximation with nuclear energy density functionals. Here we work with functionals that are fit globally to single-beta-decay half-lives and charge-exchange giant-resonance energies, but not to 2νββ half-lives themselves, to evaluate the 2νββ nuclear matrix elements for all important nuclei, including those whose half-lives have not yet been measured. Such a comprehensive evaluation in large model spaces without configuration truncation requires an efficient computational scheme; we employ a double contour integration within the finite amplitude method. The results generally reproduce the nuclear matrix element extracted from half-lives well, without the use of any of those half-lives in the fitting procedure. We present predictions of the matrix elements in a total of 27 nuclei with half-lives that are still unmeasured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Establishing the Maximum Collectivity in Highly Deformed N = Z Nuclei

The lifetimes of the first excited 2 + states in the N = Z nuclei 80 Zr, 78 Y, and 76 Sr have been measured using the γ-ray line shape method following population via nucleon-knockout reactions from intermediate-energy rare-isotope beams. The extracted reduced electromagnetic transition strengths yield new information on where the collectivity is maximized and provide evidence for a significant, and as yet unexplained, odd-odd vs even-even staggering in the observed values. As a result, the experimental results are analyzed in the context of state-of-the-art nuclear density-functional model calculations.

59 ≤ A ≤ 89↗