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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sierra/SD – Verification Test Manual – 5.22

Verification and validation (V&V) of scientific computing programs are important at Sandia National Labs due to the expanding role of computational simulation in managing the United States nuclear stockpile. The complexities of structural response calculations used to analyze physical problems, the varieties of codes applied to the calculations, and the importance of accurate predictions when assessing field conditions demand confidence in the consistency and accuracy of computer codes. Confidence in the accuracy of the predictions arising from computer simulations must ultimately be gained through verification and validation. The Sierra salinas structural dynamics analysis code, Sierra/SD, is used at the DOE Laboratories, and in several DOD projects. The roles of Sierra/SD in the qualification of weapon systems and components for normal and hostile environments throughout the Stockpile-to-Target Sequence include to, • Redesign weapon components. • Certify weapon components and systems for target environments such as hypersonic vehicles. • Certify that components will survive the thermal mechanical shock loads associated with hostile environments. • Evaluate current stockpile issues, including issues associated with uncertainty quantification. • Address many other problems that are encountered in stockpile management. The Sierra/SD verification plan is described, and an evolving set of key verification tests are described in detail. The verification tests ensure the correctness of the mathematics and numerical algorithms associated with functionality describing engineering phenomena. Development is in accordance with a set of tailored Software Quality Engineering (SQE) practices. SQE practices guide the overall verification and validation effort.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Code Benchmark of the HTTF Pressurized Conduction Cooldown Test Using SAM

The High Temperature Test Facility (HTTF) at Oregon State University is an integral system test facility to simulate postulated reactor transients of prismatic high-temperature gas-cooled reactors(HTGRs). A series of test campaigns was launched, providing abundant test data that could be used to benchmark reactor system analysis codes like the System Analysis Module (SAM). In this study, a SAM model of the facility is developed based on the two-dimensional (2D) ring model approach. All components including the ceramic matrix, graphite heaters, helium coolant channels, core barrel, upcomer, pressure vessel, and reactor cavity cooling system are modeled as concentric cylindrical rings. The model is used to simulate one of the benchmark problems-Pressurized Conduction Cooldown (PCC)-within the scope of the Organisation for Economic Co-operation and Development Nuclear Energy Agency International HTTF Benchmark. The simulations consist of two parts. In the first part, operating and boundary conditions as well as thermophysical properties of materials are specified for the benchmark problem. In this work, results from the first part will be used in code-to-code comparison. In the second part, the SAM model is used to simulate Test PG-27, which is the first PCC test carried out in the HTTF, with only two of the ten heater banks activated. The results in the second part are used for code-to-data comparison. Because the helium coolant flow rate is not measured in this facility, it is estimated using the input power and inlet/outlet coolant temperatures. Additionally, radial heat flow in the ceramic blocks is complicated by hundreds of cylindrical coolant channels and heater rods embedded in them. As such, it is necessary to deduce an effective thermal conductivity for the ceramic to analyze the core thermal behavior. SAM predictions of the helium coolant and ceramic temperatures are compared with test data measured in three equivalent sectors. Overall, the SAM results agree reasonably well with test data within the variation of data among the three sectors, which demonstrates SAM's capability in capturing transient effects in HTGR using the simplified 2D ring model.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Wavefunction matching for solving quantum many-body problems

Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear physics. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Advanced Multiphysics Code Coupling for Cladding Surface Thermocouples During Two-Phase Heat Transfer from Nuclear Fuel

Transient testing of nuclear fuel involves the evaluation of fuel performance under off-normal and accident conditions and is essential for proving design performance. Instrumentation included in such experiments commonly includes thermocouples attached to the outer surface of the cladding to provide temperature measurements throughout the transient. However, the presence of thermocouples on the cladding surface can alter the local heat transfer characteristics with the surrounding coolant. These localized effects can influence the temperature of the nearby cladding surface and introduce uncertainties in interpreting the thermocouple data. Understanding the impact of thermocouples attached to the outer surface of the cladding is crucial for accurate data interpretation as well as its effect on the thermomechanical behavior of the cladding. This paper presents a novel methodology for simulating the impact of outer cladding thermocouples during transient testing of nuclear fuels. The simulation framework leverages the thermal-hydraulic capabilities of RELAP5-3D coupled to the BISON fuel performance code through the RELAPCouplingApp interface. The methodology is compared against Accident Tolerant Fuel Reactivity Initiated Accident-1-E experiment performed at Idaho National Laboratory. The results reveal approximately 100°C difference between thermocouple-altered temperature and virgin cladding surface. The model overpredicts surface rewet time due to conservative correlations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Sensitivity analyses of a homogeneous model and a RZ model of the MYRRHA reactor in its critical configuration

Two homogenized models of the MYRRHA (Multi-purpose hybrid Research Reactor for High-tech Applications) reactor in its critical configuration are presented in this study. Both models will be verified by comparing the main reactor parameters (K{sub eff}, β{sub eff} and Λ) with those of the heterogeneous model and a sensitivity analysis will be performed. A sensitivity analysis of some important parameters related to reactivity, namely the vacuum coefficient, the Doppler and the power peaking factors, is also presented. The study of the vacuum coefficient has been carried out by analyzing two possible scenarios: 50% vacuum in the coolant (lead bismuth eutectic) and 100%, obtaining a list of the 10 reactions and nuclides that most affect the k{sub eff} value. With respect to the Doppler coefficient, it will be seen that a 300 degree increase in fuel temperature (starting at 800 K) results in a reduction of the total reactivity of the system by 134 pcm.. Finally, the map of the power peaking factors will be shown, as well as a sensitivity analysis. For making the sensitivity calculations Serpent-2 reactor physics Monte Carlo code has been used and JEFF-3.3 library has been chosen in order to continue with the OECD/NEA WPEC SG46 work evaluating the nuclear data of this library. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

The Need for a New LLNL Pulsed Sphere Neutron Leakage Spectra Series

Here, it is shown that spectra measured as part of the Lawrence Livermore National Laboratory Pulsed Sphere (LPS) program offer decisive information to locate formatting or physics issues in nuclear data of key interest for fusion reactor simulations. However, experiments from this measurement series are not benchmarks. For instance, their uncertainties are incomplete. There are also many open questions—e.g., on the setup, the detector response, and whether LPS are accurately modeled—that cannot be answered anymore given the limited documentation and that many of the experimenters are no longer actively working. This limited knowledge has implications when one tries to adjust nuclear data to LPS spectra. Usually, one adjusts to benchmarks representing an application with the hope to get more precise nuclear data for the application of interest where differential data might be scarce and/or to reduce nuclear data uncertainties in the application simulations. However, it is demonstrated that adjustment with LPS spectra without accounting for missing uncertainties and modeling potential biases in the experimental data leads to adjusted data that are highly unphysical. That means adjusted data differ significantly from evaluated data based on information from differential experiments; also, application quantities predicted with the adjusted data deviate distinctly from experimental ones. While we can approximate our limited knowledge on these experiments with Gaussian processes in the adjustment process, this modeling of bias is arbitrary rather than based on a physics explanation, calling into doubt the validity of resulting adjusted data. Thus, we discuss here the need for a new measurement series, learning from the strengths and weaknesses of the LPS program, to yield decisive and well-benchmarked integral experiments to support fusion reactor research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Modeling gas migration through clay-based buffer material using coupled multiphase fluid flow and geomechanics with stress-dependent gas permeability

A model for gas migration through clay-based buffer material is developed for modeling gas generation and migration associated with deep geologic nuclear waste disposal. The model is based on a multiphase fluid flow and geomechanics simulator that is adapted to consider enhanced gas flow when gas pressure is high enough to approach the confining stress magnitude. A key feature in the model is a direct coupling between gas permeability and stress, through a non-linear stress-dependent permeability function. The model was first tested and calibrated by modelling two different laboratory gas migration tests on Wyoming (MX-80) bentonite samples. The calibrated model was then applied to model gas migration through a bentonite buffer of a large-scale gas injection test (Lasgit) conducted at the Äspö Hard Rock Laboratory in Sweden. Observed preferential gas migration along interfaces (between compacted blocks and along the canister surface) required explicit representation of such interfaces in the model. The model with the stress-dependent gas permeability accurately captured observed experimental responses in terms of gas breakthrough time, peak gas pressure, and cumulative gas flow rates. The calibrated model was finally applied to simulate migration of hydrogen gas generated within a breached nuclear waste canister over 10,000 years, involving migration of much larger gas volumes. For the considered gas generation rate and host rock properties, the generated gas could migrate through the bentonite buffer and released into the surrounding host rock at a maximum gas pressure somewhat higher than the initial total stress, though a significant amount of hydrogen remained within the buffer. This modelling sets the stage for further detailed analysis of the impact of hydrogen gas generation on the long-term performance of nuclear waste repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Particle‐In‐Cell Simulations of Starfish Prime

The Starfish Prime high altitude nuclear test created a transient diamagnetic cavity in the Earth's magnetic field above Johnston Island and launched an electromagnetic pulse (EMP) that was detected around the globe. For this work, we use the ion‐kinetic particle‐in‐cell code Topanga to simulate diamagnetic cavity evolution and the E3 EMP signal for Starfish Prime out to over a minute of physical time. The simulation domain has a longitudinal and latitudinal extent of 60° X 60° and a vertical extent of 2,000 km from the surface of the Earth. We compare our simulated results to magnetometer measurements taken in space and on the ground, finding good agreement in both cases. The diamagnetic cavity in the simulation forms in about a second, while the associated debris flux tube takes approximately 30 s to decay. The debris flux tube undergoes significant motion during this timeframe, rising upward. The measured E3 EMP signal on the ground consists of several components, all of which are present in our simulations. We discuss the physical origin of these components in relation to E3a (blast) and E3b (heave).

Belyaev, Mikhail A. [Lawrence Livermore National L↗
DOE OSTI2025

Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase

Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.

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

Measurements of Pion and Muon Nuclear Capture at Rest on Argon in the LArIAT Experiment

We report the measurement of the final-state products of negative pion and muon nuclear capture at rest on argon by the LArIAT experiment at the Fermilab Test Beam Facility. We measure a population of isolated MeV-scale energy depositions, or blips, in 296 LArIAT events containing tracks from stopping low-momentum pions and muons. The average numbers of visible blips are measured to be 0.74 ± 0.19 and 1.86 ± 0.17 near muon and pion track endpoints, respectively. The 3.6⁢𝜎 statistically significant difference in blip content between muons and pions provides the first demonstration of a new method of pion-muon discrimination in neutrino liquid argon time projection chamber experiments. LArIAT Monte Carlo simulations predict substantially higher average blip counts for negative muon (1.22 ± 0.08) and pion (2.34 ± 0.09) nuclear captures. We attribute this difference to geant4’s inaccurate simulation of the nuclear capture process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Global transport of atmospheric smoke following a major nuclear exchange

A fully interactive zonally symmetric general circulation model is used to simulate the transport and evolution of a massive smoke cloud that is likely to form in the atmosphere following a major nuclear war. The presence of such a cloud significantly alters the simulated circulation and the subsequent transport of the smoke particles themselves. While the model indicates a tendency for interhemispheric exchange, the most immediate effect is that the radiatively active particles are carried into the stratosphere by the generation of strong vertical motions and intense convection regardless of their initial injection altitudes.

Haberle, R. M.↗
NASA NTRS1998

Nuclear modules for space electric propulsion

Analysis of interplanetary cargo and piloted missions requires calculations of the performances and masses of subsystems to be integrated in a final design. In a preliminary and scoping stage the designer needs to evaluate options iteratively by using fast computer simulations. The Oak Ridge National Laboratory (ORNL) has been involved in the development of models and calculational procedures for the analysis (neutronic and thermal hydraulic) of power sources for nuclear electric propulsion. The nuclear modules will be integrated into the whole simulation of the nuclear electric propulsion system. The vehicles use either a Brayton direct-conversion cycle, using the heated helium from a NERVA-type reactor, or a potassium Rankine cycle, with the working fluid heated on the secondary side of a heat exchanger and lithium on the primary side coming from a fast reactor. Given a set of input conditions, the codes calculate composition. dimensions, volumes, and masses of the core, reflector, control system, pressure vessel, neutron and gamma shields, as well as the thermal hydraulic conditions of the coolant, clad and fuel. Input conditions are power, core life, pressure and temperature of the coolant at the inlet of the core, either the temperature of the coolant at the outlet of the core or the coolant mass flow and the fluences and integrated doses at the cargo area. Using state-of-the-art neutron cross sections and transport codes, a database was created for the neutronic performance of both reactor designs. The free parameters of the models are the moderator/fuel mass ratio for the NERVA reactor and the enrichment and the pitch of the lattice for the fast reactor. Reactivity and energy balance equations are simultaneously solved to find the reactor design. Thermalhydraulic conditions are calculated by solving the one-dimensional versions of the equations of conservation of mass, energy, and momentum with compressible flow.

Difilippo, F. C.↗
DOE OSTI2021

Laser ablation spectrometry for studies of uranium plasmas, reactor monitoring, and spent fuel safety

Nuclear security is one of the defining challenges of our time. Nuclear threats range from deliberate dispersal of radioactive material to contaminate the vital infrastructure to diversion and smuggling of special nuclear material for clandestine nuclear programs and nuclear terrorism, respectively. There is an associated need to develop and sustain the nuclear forensics capabilities, which requires the understanding of complex processes that occur in plasmas of nuclear materials. The area of nuclear safety has seen a resurgence of public interest, and there is a concomitant need to safely store used nuclear fuel and detect structural material failure in nuclear power systems, especially in innovative reactor designs envisioned for future adoption. Laser-produced plasmas are complicated extreme environments that can generate intense and rich, highly specific signatures of nuclear and radiological materials, which can then be explored in a wide range of applications. They include interdiction and rapid detection of nuclear materials, including their isotopic composition, detection over long distances, laboratory simulation of weapons effects, monitoring the condition of structural materials in dry cask storage containers, and novel instrumentation for nuclear power systems. We present a compilation of recent representative examples of the application of laser spectroscopy, and laser-induced breakdown spectroscopy in particular, to nuclear safety and security problems. A case is made that spectroscopic techniques based on laser-produced plasmas offer complementary, and sometimes unique, capabilities that motivate the continued exploration of their efficient production and understanding of the signatures they produce

(020.3260) Isotope shifts, (140.3440) Laser-induce↗
DOE OSTI2021

Edge and scrape-off layer modeling for a Fusion Nuclear Science Facility with tungsten walls; a summary report for 2019-21

This report summarizes model development and simulations for the edge/scrape-off layer (SOL) region of a Fusion Nuclear Science Facility (FNSF) as part of the DOE Fusion Energy Systems Studies project. An overview of the FNSF device is given in Ref. 1. Our earlier related modeling of FNSF in the 2015-16 timeframe is reported in Ref. 2, and similar work on the ARIES ACT-1 tokamak device is described in Ref. 3. During 2017-18, we contributed to the analysis of a liquid lithium wall for FNSF [4].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Fast and accurate calculation of EXAFS Debye-Waller factors in U⁢O2 using the dynamical matrix method

Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge is the scarcity of experimental methods for validating theoretical predictions of these atomic-scale dynamics. This work presents a workflow that uses experimental extended x-ray absorption fine structure (EXAFS) data collected at high temperatures to validate an interatomic force field for uranium dioxide (UO2), an important model material. The validated force field is then used to drive computationally intensive molecular dynamics (MD) simulations and as input for the much faster dynamical matrix Debye-Waller (DMDW) method. The predicted values of the Debye-Waller factors from the DMDW calculations are in good agreement with those obtained from the MD simulations, with residual pair-specific differences attributable to quantum zero-point motion at low temperatures and lattice anharmonicity at high temperatures. We further show that theoretical EXAFS spectra constructed directly from DMDW-derived Debye-Waller factors reproduce the experimental data (at relatively low temperatures) with accuracy comparable to full MD-EXAFS, providing an additional validation of the choice of the potential. This study establishes a validated, rapid computational pathway for modeling bond dynamics, naturally incorporating quantum nuclear\\\\r\\\\nstatistics absent in classical simulations, which are essential for the mechanistic understanding of complex oxide materials.

58 GEOSCIENCES↗
NASA NTRS2007

Long Duration Hot Hydrogen Exposure of Nuclear Thermal Rocket Materials

An arc-heater driven hyper-thermal convective environments simulator was recently developed and commissioned for long duration hot hydrogen exposure of nuclear thermal rocket materials. This newly established non-nuclear testing capability uses a high-power, multi-gas, wall-stabilized constricted arc-heater to .produce high-temperature pressurized hydrogen flows representative of nuclear reactor core environments, excepting radiation effects, and is intended to serve as a low cost test facility for the purpose of investigating and characterizing candidate fuel/structural materials and improving associated processing/fabrication techniques. Design and engineering development efforts are fully summarized, and facility operating characteristics are reported as determined from a series of baseline performance mapping runs and long duration capability demonstration tests.

Litchford, Ron J.↗