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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Decision Making in Action: Applying Research to Practice

The importance of decision-making to safety in complex, dynamic environments like mission control centers and offshore installations has been well established. NASA-ARC has a program of research dedicated to fostering safe and effective decision-making in the manned spaceflight environment. Because access to spaceflight is limited, environments with similar characteristics, including aviation and nuclear power plants, serve as analogs from which space-relevant data can be gathered and theories developed. Analyses of aviation accidents cite crew judgement and decision making as causes or contributing factors in over half of all accidents. A similar observation has been made in nuclear power plants. Yet laboratory research on decision making has not proven especially helpful in improving the quality of decisions in these kinds of environments. One reason is that the traditional, analytic decision models are inappropriate to multidimensional, high-risk environments, and do not accurately describe what expert human decision makers do when they make decisions that have consequences. A new model of dynamic, naturalistic decision making is offered that may prove useful for improving decision making in complex, isolated, confined and high-risk environments. Based on analyses of crew performance in full-mission simulators and accident reports, features that define effective decision strategies in abnormal or emergency situations have been identified. These include accurate situation assessment (including time and risk assessment), appreciation of the complexity of the problem, sensitivity to constraints on the decision, timeliness of the response, and use of adequate information. More effective crews also manage their workload to provide themselves with time and resources to make good decisions. In brief, good decisions are appropriate to the demands of the situation. Effective crew decision making and overall performance are mediated by crew communication. Communication contributes to performance because it assures that all crew members have essential information, but it also regulates and coordinates crew actions and is the medium of collective thinking in response to a problem. This presentation will examine the relations between leadership, communication, decision making and overall crew performance. Implications of these findings for spaceflight and training for offshore installations will be discussed.

Orasanu, Judith↗
NASA NTRS1994

Decision Making in Action

The importance of decision-making to safety in complex, dynamic environments like mission control centers and offshore installations has been well established. NASA-ARC has a program of research dedicated to fostering safe and effective decision-making in the manned spaceflight environment. Because access to spaceflight is limited, environments with similar characteristics, including aviation and nuclear power plants, serve as analogs from which space-relevant data can be gathered and theories developed. Analyses of aviation accidents cite crew judgement and decision making as causes or contributing factors in over half of all accidents. A similar observation has been made in nuclear power plants. Yet laboratory research on decision making has not proven especially helpful in improving the quality of decisions in these kinds of environments. One reason is that the traditional, analytic decision models are inappropriate to multidimensional, high-risk environments, and do not accurately describe what expert human decision makers do when they make decisions that have consequences. A new model of dynamic, naturalistic decision making is offered that may prove useful for improving decision making in complex, isolated, confined and high-risk environments. Based on analyses of crew performance in full-mission simulators and accident reports, features that define effective decision strategies in abnormal or emergency situations have been identified. These include accurate situation assessment (including time and risk assessment), appreciation of the complexity of the problem, sensitivity to constraints on the decision, timeliness of the response, and use of adequate information. More effective crews also manage their workload to provide themselves with time and resources to make good decisions. In brief, good decisions are appropriate to the demands of the situation. Effective crew decision making and overall performance are mediated by crew communication. Communication contributes to performance because it assures that all crew members have essential information, but it also regulates and coordinates crew actions and is the medium of collective thinking in response to a problem. This presentation will examine the relations between leadership, communication, decision making and overall crew performance. Implications of these findings for spaceflight and training for offshore installations will be discussed.

Orasanu, Judith↗
DOE OSTI2020

Benchmark calculations of pure neutron matter with realistic nucleon-nucleon interactions

Here, we report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner–Bethe–Goldstone, Fermi hypernetted chain/single-operator chain, and auxiliary-field diffusion Monte Carlo. Significant technical improvements are implemented in the latter two methods. The calculations are made for two distinct families of realistic coordinate-space nucleon-nucleon potentials fit to scattering data, including the standard Argonne v 18 interaction and two of its simplified versions, and four of the new Norfolk Δ -full chiral effective field theory potentials. Primarily because of the advancements in the auxiliary-field diffusion Monte Carlo, we observe good agreement among the three many-body techniques up to nuclear saturation density—the maximum difference in the energy per particle is within 1.5 MeV for all the potentials we consider. At higher densities, the divergences become more important, and are mainly driven by the Fermi hypernetted chain/single-operator calculations. We also study the connection between nucleon-nucleon scattering data and the energy per particle of pure neutron matter. Our results suggest that fitting to higher-energy nucleon-nucleon scattering helps reduce the spread of energies among the models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1982

Harmonic well matter densities and Pauli correlation effects in heavy-ion collisions

A generalized optical model heavy ion reaction theory is extended to include correlation effects between projectile and target constituents according to the Pauli exclusion principle. These correlation effects are significant for accurately predicting cross sections for projectile nucleus abrasions, but are relatively unimportant for determining total and absorption cross sections for heavy ion collisions. For lighter nuclei, predictive capabilities were also improved by developing an analytic method for extracting their nuclear single particle density distributions from experimentally measured harmonic well charge density distributions. This improved theory is compared with previous theoretical predictions and recent experimental results.

Townsend, L. W.↗
DOE OSTI2025

Measurement of the azimuthal anisotropy of charged particles in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $^{16}$O$+^{16}$O and $^{20}$Ne$+^{20}$Ne collisions with the ATLAS detector

This paper presents the first measurements of the azimuthal anisotropy coefficients $v_{n}$, which quantify the $n^{\mathrm{th}}$-order Fourier modulation of charged-particle azimuthal distributions, for $n=2$-4 in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $\mathrm{^{16}O}+\mathrm{^{16}O}$ and $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions recorded with the ATLAS detector at the Large Hadron Collider in 2025. The $v_{n}$ coefficients are measured as a function of transverse momentum ($p_{\mathrm{T}}$), collision centrality, and event multiplicity. They are extracted using two complementary methods: two-particle correlations with a template-fit subtraction of short-range non-flow contributions, and four-particle subevent cumulants, which intrinsically suppress non-flow effects and provide sensitivity to flow fluctuations. The results show a clear hierarchy $v_{2} > v_{3} > v_{4}$ and a non-monotonic dependence on $p_{\mathrm{T}}$, reaching a maximum around 2 GeV, consistent with trends observed in heavy-ion collisions. Detailed comparisons between the two collision systems reveal an enhanced $v_{2}$ in central $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions, consistent with theory expectations based on the predicted prolate deformation of neon nuclei, in contrast to the slightly tetrahedral structure predicted for oxygen. The four-particle cumulant results highlight strong event-by-event fluctuations and provide the greatest sensitivity to nuclear shape effects. These measurements can place new constraints on the initial geometry and the hydrodynamic response in light-ion collisions, offering valuable input for models of nuclear structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Self-Learning Kinetic Monte Carlo Simulations of Radiation Damage in Nuclear Fuels

Understanding how irradiation affects the thermo-physical and mechanical properties of nuclear materials, such as thermal conductivity degradation in fuels and embrittlement of structural components, is critical to the safety and efficiency of nuclear reactors. These effects are largely governed by the formation and evolution of atomic-scale point defects and defect clusters. Due to their small sizes, however, these defects are invisible under high-resolution scanning transmission electron microscopy. This project aims to fill this experimental knowledge gap by integrating density functional theory (DFT), machine learning interatomic potential (MLIP), and kinetic Monte Carlo (KMC) techniques to predict longtime evolution of irradiation-induced defects in nuclear fuels.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Astrophysical Constraints on the Symmetry Energy and the Neutron Skin of 208 Pb with Minimal Modeling Assumptions

The symmetry energy and its density dependence are crucial inputs for many nuclear physics and astrophysics applications, as they determine properties ranging from the neutron-skin thickness of nuclei to the crust thickness and the radius of neutron stars. Recently, PREX-II reported a value of 0.283 ± 0.071 fm for the neutron-skin thickness of 208 Pb, implying a slope parameter L = 106 ± 37 MeV, larger than most ranges obtained from microscopic calculations and other nuclear experiments. We use a nonparametric equation of state representation based on Gaussian processes to constrain the symmetry energy S 0 , L, and $R^{^{208}Pb}_{skin}$ directly from observations of neutron stars with minimal modeling assumptions. The resulting astrophysical constraints from heavy pulsar masses, LIGO/Virgo, and NICER clearly favor smaller values of the neutron skin and L, as well as negative symmetry incompressibilities. Finally, combining astrophysical data with PREX-II and chiral effective field theory constraints yields S 0 = $33.0^{+2.0}_{-1.8}$ MeV , L = $53^{+14}_{-15}$ MeV, and $R^{^{208}Pb}_{skin} = 0.17^{+0.04}_{-0.04}$ fm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Trigonometric continuous-variable gates and hybrid quantum simulations of the sine-Gordon model

Hybrid qubit-qumode quantum computing platforms provide a natural setting for simulating interacting bosonic quantum field theories. However, existing continuous-variable gate constructions rely predominantly on polynomial functions of canonical quadratures. In this work, we introduce a complementary universality paradigm based on trigonometric continuous-variable gates, which enable a Fourier-like representation of bosonic operators and are particularly well suited for periodic and non-perturbative interactions. We present an ancilla-based framework for implementing trigonometric gates with arguments given by arbitrary Hermitian functions of qumode quadratures. The protocol yields unitary gates deterministically, and non-unitary gates through probabilistic post-selection. As a concrete application, we develop a hybrid qubit-qumode quantum simulation of the lattice sine-Gordon model. Using these gates, we prepare ground states via quantum imaginary-time evolution, simulate real-time dynamics, compute time-dependent vertex two-point correlation functions, and extract quantum kink profiles under topological boundary conditions. Our results demonstrate that trigonometric continuous-variable gates provide a physically natural framework for simulating interacting field theories on near-term hybrid quantum hardware, while establishing a parallel route to universality beyond polynomial gate constructions. We expect that the trigonometric gates introduced here to find broader applications, including quantum simulations of condensed matter systems, quantum chemistry, and biological models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature

It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the overstructuring and slow diffusion predicted by most current density functional theory (DFT) models. The simulation results obtained in this distinct thermodynamic state are then compared with experimental data at ambient temperature based on the rationale that a higher temperature effectively recovers nuclear quantum effects (NQEs) that are missing in the classical AIMD simulations. In this work, we systematically examine the foundation of this assumption for several DFT models as well as for the many-body MB-pol model. Here, we find for the cases studied that a higher temperature does not correctly mimic NQEs at room temperature, which is especially manifest in significantly different three-molecule correlations as well as hydrogen bond dynamics. In many of these cases, the effects of NQEs are the opposite of the effects of carrying out the simulations at an elevated temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nucleon axial-vector form factor and radius from future neutrino experiments

Precision measurements of antineutrino elastic scattering on hydrogen from future neutrino experiments offer a unique opportunity to access the low-energy structure of protons and neutrons. We discuss the determination of the nucleon axial-vector form factor and radius from antineutrino interactions on hydrogen that can be collected at the future Long-Baseline Neutrino Facility and study the sources of theoretical and experimental uncertainties. The projected accuracy would improve existing measurements by 1 order of magnitude and be competitive with contemporary lattice-QCD determinations, potentially helping to resolve the corresponding tension with measurements from (anti)neutrino elastic scattering on deuterium. We find that the current knowledge of the nucleon vector form factors could be one of the dominant sources of uncertainty. We also evaluate the constraints that can be simultaneously obtained on the absolute ν ¯ μ flux normalization. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

CO oxidation on MgAl 2 O 4 supported Ir n : activation of lattice oxygen in the subnanometer regime and emergence of nuclearity-activity volcano

CO oxidation on Pt group metals is affected by the metal size and reducibility of the oxide support. In this study, we report that Ir supported on MgAl 2 O 4 , traditionally considered non-reducible, exhibits properties similar to reducible oxides when the Ir size is in the subnanometer regime. To show this effect, we synthesized subnanometer Ir clusters and compared their properties to single atoms and nanoparticles (1–1.5 nm). The CO oxidation activity is highest on Ir 0.6–0.8nm while showing distinctly different reaction orders in CO and O 2 (0, +0.4), than single atoms (1, 0) and nanoparticles (–1, +1). Microcalorimetry, in situ X-ray absorption, and infrared spectroscopies show that the CO-saturated Ir 0.6–0.8nm clusters could adsorb and activate O 2 despite binding CO more strongly than nanoparticles. Density functional theory calculations on CO saturated Ir 4 clusters suggest that the increased activity is due to the ability to activate O 2 on oxygen vacancies at the Ir–MgAl 2 O 4 interface. The findings show the important effect of the metal nuclearity on the support and catalyst properties and can guide future design of CO oxidation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ab initio calculation of muon capture on 24 Mg

In this work we study ordinary muon capture (OMC) on 24 Mg from a first-principles perspective. Starting from a particular two- and three-nucleon interaction derived from chiral effective field theory, we use the valence-space in-medium similarity renormalization group (VS-IMSRG) framework to construct effective Hamiltonians and muon-capture operators, which nonperturbatively account for many-body physics outside the valence space. Here, the obtained nuclear matrix elements are compared against those from the phenomenological shell model. The impact of including the correlations from the nuclear shell model (NSM) as well as including the induced twobody part is studied in detail. Furthermore, the effects of realistic bound-muon wave function on the operators is studied. Finally, predictions for capture rates to the lowest excited states in 24 Na are given and compared with available data. It is found that the spectroscopic properties of 24 Mg and its OMC daughter 24 Na are fairly well described by both the NSM and VS-IMSRG, and that the effect of the hadronic two-body currents significantly reduces the OMC rates. Both models have some difficulties in matching the measured OMC rates, especially for the 2 + final states. This calls for further studies in other light nuclei with available OMC data.

20 ≤ A ≤ 38↗
DOE OSTI2025

Implementing Fuel Cladding Bonding and Assessing its Impact on Axial Gas Communication

Fuel rods irradiated in light-water reactors to burnup values above 45 MWd/kgU are subject to the formation of a chemical and mechanical bond between the fuel and cladding upon gap closure. The formation of the bond subsequently inhibits the ability of fission gases released from the fuel to flow freely to the plenum of the rod. The flowing of gases within fuel rods is referred to as axial gas communication. During transients, such as loss of coolant accidents, the bond may influence cladding deformation prior to breaking. Upon bond breakage, gases are able to more freely communicate to the lower pressure regions of the rod. The impact of bonding on gas communication and the ballooning behavior of the cladding during a loss of coolant accident is of interest to the nuclear industry in support of burnup extension for the existing light-water reactor fleet. In this report, a model to capture the effects of fuel cladding bonding in the BISON fuel performance code is presented. The theory of the model along with implementation testing is provided. A summary of a previously developed axial gas communication is given to set the stage for how the two models may be coupled together. A full-length pressurized-water reactor fuel rod demonstration is highlighted to evaluate the impact of including bonding on axial gas communication calculations using a preliminary coupling methodology. An overview of the next steps regarding the modeling of bonding, axial gas communication, and a more tightly coupled framework is also provided.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Testing isospin symmetry breaking in ab initio nuclear theory

In this work we present the first steps towards benchmarking isospin symmetry breaking in ab initio nuclear theory for calculations of superallowed Fermi β decay. Using the valence-space in-medium similarity renormalization group, we calculate b and c coefficients of the isobaric multiplet mass equation, starting from two different Hamiltonians constructed from chiral effective field theory. We compare results to experimental measurements for all T = 1 isobaric analog triplets of relevance to superallowed β decay for masses A = 10 to A = 74 and find an overall agreement within approximately 250 keV of experimental data for both b and c coefficients. A greater level of accuracy, however, is obtained by a phenomenological Skyrme interaction or a classical charged-sphere estimate. Lastly, we show that evolution of the valence-space operator does not meaningfully improve the quality of the coefficients with respect to experimental data, which indicates that higher-order many-body effects are likely not responsible for the observed discrepancies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Trends of Neutron Skins and Radii of Mirror Nuclei from First Principles

The neutron skin of atomic nuclei impacts the structure of neutron-rich nuclei, the equation of state of nucleonic matter, and the size of neutron stars. Here we predict the neutron skin of selected light- and medium-mass nuclei using coupled-cluster theory and the auxiliary field diffusion Monte Carlo method with two- and three-nucleon forces from chiral effective field theory. We find a linear correlation between the neutron skin and the isospin asymmetry in agreement with the liquid-drop model and compare with data. We also extract the linear relationship that describes the difference between neutron and proton radii of mirror nuclei and quantify the effect of charge symmetry breaking terms in the nuclear Hamiltonian. In conclusion, our results for the mirror-difference charge radii and binding energies per nucleon agree with existing data.

79 ASTRONOMY AND ASTROPHYSICS↗