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DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

Nuclear energy is an important component of an overall strategy to address climate change. Idaho National Laboratory (INL) is the U.S. Department of Energy’s primary facility for research and development in nuclear science and technology for energy generation, supporting the improvement and life extension of the existing reactor fleet and the development and licensing of new reactor designs. Computational modeling is an important component of these activities, particularly in the area of materials for nuclear applications, where experimental data can be very challenging and expensive to acquire, and where data is especially scarce for new reactor designs. INL has used multi-scale modeling – linking atomistic, mesoscale, and engineering scales – to improve the ability to predict the performance of materials for nuclear energy applications. These modeling efforts make extensive of MOOSE (Multiphysics Object-Oriented Simulation Environment), a general-purpose open source finite element framework developed at INL. In this talk, I will give an overview of the approach and tools used, and several examples of application, including performance of nuclear fuels, understanding radiation-driven formation of nanoscale void and gas bubble superlattices, and powder densification through electric field assisted sintering.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Multi-scale modeling of the evolution of structure and properties in materials for nuclear energy applications

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

First measurement of Λ c + production down to p T = 0 in p p and p -Pb collisions at s N N = 5.02 TeV

The production of prompt $Λ_{c}^{+}$ baryons has been measured at midrapidity in the transverse momentum interval 0 < p T < 1 GeV/c for the first time, in pp and p–Pb collisions at a center-of-mass energy per nucleon-nucleon collision $\sqrt{s_{NN}}$ = 5.02 TeV . The measurement was performed in the decay channel $Λ_{c}^{+}$ → p$K_{S}^{0}$ by applying new decay reconstruction techniques using a Kalman-Filter vertexing algorithm and adopting a machine-learning approach for the candidate selection. The p T -integrated $Λ_{c}^{+}$ production cross sections in both collision systems were determined and used along with the measured yields in Pb–Pb collisions to compute the p T -integrated nuclear modification factors R pPb and R AA of $Λ_{c}^{+}$ baryons, which are compared to model calculations that consider nuclear modification of the parton distribution functions. The $Λ_{c}^{+}$/D 0 baryon-to-meson yield ratio is reported for pp and p–Pb collisions. Comparisons with models that include modified hadronization processes are presented, and the implications of the results on the understanding of charm hadronization in hadronic collisions are discussed. A significant (3.7σ) modification of the mean transverse momentum of $Λ_{c}^{+}$ baryons is seen in p –Pb collisions with respect to pp collisions, while the p T -integrated $Λ_{c}^{+}$/D 0 yield ratio was found to be consistent between the two collision systems within the uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Fire Risk Investigation in 3D (FRI3D) Software and Process for Integrated Fire Modeling

Modeling and implementing fire safety for nuclear power plants is a costly activity. Because of the complexity of fire phenomena and multiple operational procedures, it is difficult to computationally provide assurance that mitigation methods are adequate for critical areas using current analysis methods in a cost-effective manner. The nuclear industry needs efficient methods to provide more accurate modeling and optimize mitigation methods to improve nuclear power plant understanding for fire scenarios. This report describes the work done over the last two year on the Fire Risk Investigation in 3D (FRI3D) software. This software simplifies the modeling process by importing existing plant models and data, incorporating a 3D modeling environment and coupling with the fire simulation software CFAST. This eliminates the manual labor and errors associated with much of the fire modeling process. The report lays out the status and path of FRID software for the Risk Informed Safety Analysis pathway of the Light Water Reactor Sustainability project at Idaho National Laboratory and industry collaborators to best help reduce costs and improve realism in fire probabilistic risk analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Enhanced Deuteron Coalescence Probability in Jets

The transverse-momentum ($p_T$) spectra and coalescence parameters $B_2$ of (anti)deuterons are measured in p-p collisions at $\sqrt{s}=13$ $\text{TeV}$ for the first time in and out of jets. In this measurement, the direction of the leading particle with the highest $p_T$ in the event ($p^{lead}_T > 5 GeV/c$) is used as an approximation for the jet axis. The event is consequently divided into three azimuthal regions, and the jet signal is obtained as the difference between the toward region, that contains jet fragmentation products in addition to the underlying event (UE), and the transverse region, which is dominated by the UE. The coalescence parameter in the jet is found to be approximately a factor of 10 larger than that in the underlying event. This experimental observation is consistent with the coalescence picture and can be attributed to the smaller average phase-space distance between nucleons in the jet cone as compared with the underlying event. The results presented in this Letter are compared to predictions from a simple nucleon coalescence model, where the phase-space distributions of nucleons are generated using pythia8 with the Monash 2013 tuning, and to predictions from a deuteron production model based on ordinary nuclear reactions with parametrized energy-dependent cross sections tuned on data. The latter model is implemented in pythia8.3. Both models reproduce the observed large difference between in-jet and out-of-jet coalescence parameters, although the almost flat trend of the $B^{Jet}_2$ is not reproduced by the models, which instead give a decreasing trend.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Advanced Modeling of Beam Physics and Performance Optimization for Nuclear Physics Colliders

High energy colliders provide a critical tool in nuclear physics study by probing the fundamental structure and dynamics of matter. To maximize the potential of scientific discovery in nuclear physics study, it is important to optimize the parameters of these colliders to attain the best performance. The performance of a collider is typically measured by its integrated luminosity of colliding beams since the probability of a new event is proportional to the integrated luminosity. However, the achievable luminosity is limited by the electromagnetic interactions (beam-beam effects) of two colliding beams at higher energy, and the interplay between the space-charge effects and the beam-beam effects at lower energy. To achieve the best performance of a collider means to attain the highest luminosity of the collider with optimized collider parameters. Optimizing the collider’s machine parameters is both computationally and experimentally expensive. A fast and robust computational framework including beam-beam and space-charge effects will be critical to attaining the best performance of the collider. In this project, we will study the beam dynamics challenges, specifically the interplay of the space-charge and the beam-beam effects, and the machine tuning models for maximizing the performance of RHIC experiments. We will develop an advanced modeling framework based on first-principles physical simulations, lattice models and the state-of-the-art machine learning methods and apply this framework to performance improvement of the RHIC in operation. We will build data manipulation packages to connect the simulation data and the experimental data with the framework, develop a self-consistent hybrid model of space-charge and beam-beam effects, study underlying physics mechanisms, build surrogate models using the labeled data, integrate the models into the advanced modeling framework, and apply the framework to RHIC luminosity (STAR and sPHENIX) optimization. The success of this project would substantially improve the performance of existing and future colliders and increase the opportunity for scientific discovery.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Advanced Reactor Cyber Analysis and Development Environment (ARCADE) for System-Level Design Analysis

Cybersecurity is a persistent concern to the safety and security of Nuclear Power Plants (NPPs), but has lacked data-driven, evidence-based research. Rigorous cybersecurity analysis is critical for the licensing of advanced reactors using a performance-based approach. One tool that enables cybersecurity analysis is modeling and simulation. The nuclear industry makes extensive use of modeling and simulation throughout the decision process but lacks a method to incorporate cybersecurity analysis with existing models. To meet this need, the Advanced Reactor Cyber Analysis and Development Environment (ARCADE) was developed. ARCADE is a suite of publicly available tools that can be used to develop emulations of industrial control system devices and networks and integrate those emulations with physics simulators. This integration of cyber emulations and physics models enables rigorous cyber-physical analysis of cyber-attacks on NPP systems. This report provides an overview of key considerations for using ARCADE with existing physics models and demonstrates ARCADE’s capabilities for cybersecurity analysis. Using a model of the Small Modular Advanced High Temperature Reactor (SmAHTR), ARCADE was able to determine the sensitivity of the primary heat exchangers (PHX) to coordinated cyber-attacks. The analysis determined that while the PHX’s failures cause disruption to the reactor, they did not cause any safety limits to be exceeded because of the plant design, including passive safety features. Further development of ARCADE will enable rigorous, repeatable, and automated cyber-physical analysis of advanced reactor control systems. These efforts will also help reduce regulatory uncertainty by presenting similar types of cybersecurity analyses in a common format, driving standard approaches and reporting.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1989

Proton production in relativistic heavy ion collisions; comparison with a thermodynamical model

Experimental results concerning proton production in nuclear collisions, obtained at Saturne with the Diogene 4 pi facility, are compared with the predictions of a thermodynamical model, using collective velocity distributions combined with a statistical thermodynamics in local rest frames. Experimental differential cross sections for alpha + nucleus and Neon + nucleus central collisions at incident energies between 200 and 800 MeV per nucleon are well reproduced by the model, for an angular range 30-110 degrees in the laboratory system. Extracted values of the temperatures are compared with those given by other authors.

NASA Program Biomedical Research↗

DOE OSTI2024

Assessing equation of state-independent relations for neutron stars with nonparametric models

Relations between neutron star properties that do not depend on the nuclear equation of state offer insights on neutron star physics and have practical applications in data analysis. Such relations are obtained by fitting to a range of phenomenological or nuclear physics equation of state models, each of which may have varying degrees of accuracy. In this study we revisit commonly used relations and reassess them with a very flexible set of phenomenological nonparametric equation of state models that are based on Gaussian processes. Our models correspond to two sets: equations of state which mimic hadronic models, and equations of state with rapidly changing behavior that resemble phase transitions. Here we quantify the accuracy of relations under both sets and discuss their applicability with respect to expected upcoming statistical uncertainties of astrophysical observations. We further propose a goodness-of-fit metric which provides an estimate for the systematic error introduced by using the relation to model a certain equation-of-state set. Overall, the nonparametric distribution is more poorly fit with existing relations, with the I–Love–Q relations retaining the highest degree of universality. Fits degrade for relations involving the tidal deformability, such as the binary-Love and compactness-Love relations, and when introducing phase transition phenomenology. For most relations, systematic errors are comparable to current statistical uncertainties under the nonparametric equation of state distributions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Comparing event generator predictions and ab initio calculations of ν- 12 C neutral-current quasielastic scattering at 1 GeV

The measurement of neutrino oscillations and exotic physics searches are important parts of the physics program in the near future, with new state-of-the-art experiments planned within the next decade. Future and modern experiments in these fields will make use of nuclear targets. Event generators (EGs) are software used in the analysis of neutrino oscillation experiments. EGs are used to predict kinematic observables for a range of neutrino energies. These simulations make use of simple models of nucleon dynamics. As such, they may fail to capture features of more rigorous theoretical calculations. This work compares EG performance to nuclear theory calculations by comparing observables generated in the two frameworks. We provide a common set of definitions between theory and experiment and assess the adequacy of the implementation of two nuclear physics models in EG simulations. Neutral-current quasielastic (NCQE) scattering events for neutrinos and antineutrinos on a 12 C target are simulated with a specific EG, NEUT, used by the T2K experiment for its analysis. The simulated cross sections are compared to analytic calculations from nuclear theory within the factorization scheme. We compare the NEUT implementation of two different models on nuclear spectral functions: the relativistic Fermi gas (RFG) and the correlated basis spectral function (CBF) to analytic calculations of the same models in the factorization scheme. For both nuclear physics models, we compare the appearance of features in the distributions relevant to experimental analyses. The peak of the cross section dσ/(dΩ dω) is consistent in energy transfer, ω, for RFG and CBF simulations. Qualitatively, the shape of the simulated distribution is similar to the one obtained through theory calculations; however, there are some discrepancies between the theory calculations and the NEUT simulation. While the EG simulations and analytic calculations with the same model of nuclear dynamics show similar overall features, there are still differences between the two. These results demonstrate the importance of benchmarking EGs so their nuclear physics implementations can be improved for the analysis of future experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Towards next-generation optical potentials for nuclear reactions and structure calculations

Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as theoretically required to be), include statistically-sound uncertainty quantification, and are trained on both scattering and bound-state data from a wide area of the nuclear chart. Combined together, these features allow for significant improvement in fidelity and extrapolative power of the model. Here, we present preliminary work toward the development and training of such an OMP. The capability of the model to describe data at this first stage is encouraging.

Perrotta, Salvatore Simone [Lawrence Livermore Nat↗

DOE OSTI2024

Towards next-generation optical potentials for nuclear reactions and structure calculations

Optical-model potentials (OMPs) are critical ingredients for basic and applied nuclear physics. Present-day computational capabilities allow us to generate data-driven nucleon-nucleus OMPs that are non-local and exactly dispersive (as theoretically required to be), include statisticallysound uncertainty quantification, and are trained on both scattering and bound-state data from a wide area of the nuclear chart. Combined together, these features allow for significant improvement in fidelity and extrapolative power of the model. Here, we present preliminary work toward the development and training of such an OMP. The capability of the model to describe data at this first stage is encouraging.

Perrotta, S.↗

DOE OSTI2020

Structural modeling and dynamic analysis of condensate storage tanks in nuclear power plants

Condensate storage tanks (CSTs) in nuclear power plants (NPPs) are classified as critical equipment capable of surviving strong shaking in a design basis earthquake to assure the ability to subsequently provide cooling water. Structural modeling and dynamic analysis of CSTs are complicated due to fluid-structure interaction (FSI) and coupling issues, which could have significant effects on seismic response. The capability of a number of approximate models to capture seismic response is investigated using dynamic analysis results from detailed finite element models. Modal analyses and time history analyses are carried out using both 2D and 3D models to predict the dynamic behavior of CSTs as a function of ground motion intensity. Although 2D simplified models can be used to quickly evaluate the dynamic response of CSTs when there is substantial margin to failure, a detailed 3D model is required when it is necessary to examine a limit state associated with the failure mode of the tank. The findings show good agreement between the natural frequencies of convective modes determined from the 2D and 3D CST models. The difference between the frequencies of impulsive modes were found to be equal to or less than 25%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Comparison of optical potential for nucleons and $\varDelta $ resonances

Precise modeling of neutrino interactions on nuclear targets is essential for neutrino oscillations experiments. The modeling of the energy of final state particles in quasielastic (QE) scattering and resonance production on bound nucleons requires knowledge of both the removal energy of the initial state bound nucleon as well as the average Coulomb and nuclear optical potentials for final state leptons and hadrons. We extract the average values of the real part of the nuclear optical potential for final state nucleons ( $U_{opt}^{QE}$ U opt QE ) as a function of the nucleon kinetic energy from inclusive electron scattering data on nuclear targets ( $_\mathbf{6 }^\mathbf{12 }{} \mathbf{C} $ 6 12 C + $_\mathbf{8 }^\mathbf{16 }{} \mathbf{O} $ 8 16 O , $_\mathbf{20 }^\mathbf{40 }{} \mathbf{Ca} $ 20 40 Ca + $_\mathbf{18 }^\mathbf{40 }{} \mathbf{Ar} $ 18 40 Ar , $_\mathbf{3 }^\mathbf{6 }{} \mathbf{Li} $ 3 6 Li , $_\mathbf{18 }^\mathbf{27 }{} \mathbf{Al} $ 18 27 Al , $_\mathbf{26 }^\mathbf{56 }{} \mathbf{Fe} $ 26 56 Fe , $_\mathbf{82 }^\mathbf{208 }{} \mathbf{Pb} $ 82 208 Pb ) in the QE region and compare to calculations. We also extract values of the average of the real part of the nuclear optical potential for a $\varDelta (1232)$ Δ ( 1232 ) resonance in the final state ( $U^\varDelta _{opt}$ U opt Δ ) within the impulse approximation. We find that $U^\varDelta _{opt}$ U opt Δ is more negative than $U_{opt}^{QE}$ U opt QE with $U^\varDelta _{opt}\approx $ U opt Δ ≈ 1.5 $U_{opt}^{QE}$ U opt QE for $_\mathbf{6 }^\mathbf{12 }{} \mathbf{C} $ 6 12 C .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Evaluation of Reduced Order Model for HT-9 Creep and Modifications to Current HT-9 Creep Model in BISON

In order to leverage existing reduced order models (ROM) for the modeling of LANL-developed HT-9 cladding constitutive behavior, mechanistic-based models have been implemented into BISON. It is posited that the increased fidelity of the ROM will show improvement over engineering-scale models in terms of comparison against experimental measurements. INL will assist LANL in implementing an HT9 ROM in BISON. Once the HT-9 mechanistic constitutive model can be leveraged in nuclear performance simulations, the numerical results of fast reactor models will be analyzed and compared against the Fuels Irradiation & Physics Database (FIPD) and separate effects tests to attempt a validation process. INL and LANL will work together to perform any necessary improvement that is identified during the implementation and use processes. Successful completion of the milestone will enable the general use of validated mechanistic ROMs for HT-9 cladding in BISON. This report provides a brief introduction to the Los Alamos Reduced Order Model Applied to Nonlinear Constitutive Equations (LAROMANCE) code, mechanical testing used to illustrate its creep and plastic deformation predictions for HT-9 cladding, and a comparison with existing models implemented into BISON. Current models have been modified to more appropriately account for primary thermal creep and results for corresponding testing are included in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Nuclear Uncertainties Associated with the Nucleosynthesis in Ejecta of a Black Hole Accretion Disk

Abstract The simulation of heavy element nucleosynthesis requires input from yet-to-be-measured nuclear properties. The uncertainty in the values of these off-stability nuclear properties propagates to uncertainties in the predictions of elemental and isotopic abundances. However, for any given astrophysical explosion, there are many different trajectories, i.e., temperature and density histories, experienced by outflowing material, and thus different nuclear properties can come into play. We consider combined nucleosynthesis results from 460,000 trajectories from a black hole accretion disk and find the spread in elemental predictions due solely to unknown nuclear properties to be a factor of a few. We analyze this relative spread in model predictions due to nuclear variations and conclude that the uncertainties can be attributed to a combination of properties in a given region of the abundance pattern. We calculate a cross-correlation between mass changes and abundance changes to show how variations among the properties of participating nuclei may be explored. Our results provide further impetus for measurements of multiple quantities on individual short-lived neutron-rich isotopes at modern experimental facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Modeling Time-Dependent Surrogates of Additive-Manufactured Nuclear Fuels Processes

Additive manufacturing (AM) technology is being increasingly adopted in a wide variety of application areas for its ability to rapidly produce, prototype, and customize designs. Recently, a hybrid AM technique was successfully developed at Idaho National Laboratory (INL) to manufacture nuclear fuels [1]. Despite the advantages, this AM technique needs optimization due to defects from a highly complex melting and sintering process. The complex metallurgical phenomena during AM processes are strongly related to parameters such as applied laser power, traveling speed, and scan style, which could lead to differences in density, residual stress, crystallographic texture, and mechanical properties. In addition, stochastic variations in laser energy interaction and associated multiscale/multiphysics phenomena cause variations in microstructure evolution and mechanical properties. Currently, researchers at INL are focusing on developing a comprehensive modeling framework, leveraging INL’s simulation tools MOOSE/MARMOT/BISON/RAVEN [2-4] to describe all steps of this AM process across multiple length scales. Although this advanced framework plays a critical role in enabling enhancements to traditional trial and error approaches for design and optimization of nuclear fuel materials, it remains computationally intense, limiting its use in sensitivity and optimization analysis. In this case, an accurate and inexpensive surrogate becomes an effective tool for providing a tractable approximation of the underlying underline physics. Surrogate models generally not based on the physics of a system are purely mathematical models used to capture the relationships between specific system inputs and outputs. Popular approaches, including neural networks [5], response surfaces [6], and subspace-based reduced order models [7], have been applied to a wide range of disciplines, such as nuclear reactor design, aerospace design and automotive design. In this summary, we employ advanced time-dependent surrogate models such as high-dimensional model representation (HDMR) [8] and physics-informed deep neural network (PINNs) [9] to accelerate the design and optimization of AM process.

42 ENGINEERING↗

DOE OSTI2023

PROSPECT: A Precision Reactor Oscillation and Spectrum Experiment

Nuclear reactors are a source of copious amounts of electron antineutrinos. They are emitted in the beta decays of the fission products and their energies depend on the isotopic composition of the reactor. In recent years a number of reactor antineutrino experiments including Daya Bay, Double Chooz, and RENO reported a deficit in the measured flux of antineutrinos from reactors compared to expectation and a spectral deviation in the measured energy spectra compared to model predictions. These observations led to the hypothesis of sterile neutrino oscillation as an explanation of the flux deficit. New physics or incomplete nuclear models may explain the origin of the spectral deviation. PROSPECT, the Precision Reactor Oscillation and Spectrum Experiment, is a novel neutrino experiment at the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) designed to address two major scientific objectives: 1. Perform a search for eV-scale sterile neutrinos independent of reactor neutrino models by searching for the oscillation signature of massive, sterile neutrino states beyond the 3 known active neutrino species. The discovery of sterile neutrinos would indicate a new form of matter and require physics beyond the Standard Model. 2. Perform the first modern precision measurement of the antineutrino spectrum from a Highly Enriched Uranium (HEU) 235 U reactor to benchmark our understanding of the neutrino emission from nuclear reactors and to understand the isotopic origin of spectral deviations observed in previous reactor neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗