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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Benchmarking Monte Carlo codes for the modelling of low-energy neutron production target reactions

The increasing adoption of accelerator-based neutron sources (ABNS) for applications including neutron capture therapy (NCT) research has highlighted the need for accurate simulation tools. Precise modelling of the neutron production target is crucial to ensure that simulated predictions of neutron beam characteristics used for subsequent beam shaping assembly design are reliable. This work presents a comprehensive benchmarking of four widely-used Monte Carlo codes - Geant4, PHITS, FLUKA (CERN), and MCNP - for modelling low-energy neutron production target reactions. Using their recommended physics models and cross-section libraries, we evaluate each code’s performance in simulating four beam-target reactions: 7 Li(p,n) 7 Be, 9 Be(p,n) 9 B, 9 Be(d,n) 10 B, and C(d,n)N. Predictions of neutron yield, angular distributions, and energy spectra are compared against available thick target experimental data. Results show varying levels of agreement between the codes depending on the reaction type, energy range, and beam characteristics. Geant4, MCNP and PHITS are the overall best performing codes for the simulation of total neutron yield and yield in the forward direction across most reactions. Across energies where experimental benchmarks exist, inter-code discrepancies in total and forward-directed yield are typically 10 to 30%, with larger deviations at near-threshold incident ion energies. PHITS provides the best overall reproduction of experimental spectra, particularly for the 9 Be(p,n) 9 B reaction. Additionally, PHITS demonstrates superior computational performance for most reactions. These findings provide valuable guidance for ABNS design, highlighting the strengths and limitations of each code for the simulation of low-energy neutron production reactions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Core-edge modeling of gyrokinetic turbulence by coupling the delta-f and total-f models in the XGC code

Whole device gyrokinetic turbulence is modeled using a delta-f model in the core coupled to a total-f model in the edge. This new model is implemented in the gyrokinetic code X-Point Included Gyrokinetic Code (XGC) and works within a single simulation. It employs a canonical Maxwellian background in the core and the usual local Maxwellian in the edge. These different core and edge backgrounds are coupled over an overlap region. A thermal-bath operator is used to keep δf small in the core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

ORT: a workflow linking genome-scale metabolic models with reactive transport codes

Abstract Motivation Nutrient and contaminant behavior in the subsurface are governed by multiple coupled hydrobiogeochemical processes which occur across different temporal and spatial scales. Accurate description of macroscopic system behavior requires accounting for the effects of microscopic and especially microbial processes. Microbial processes mediate precipitation and dissolution and change aqueous geochemistry, all of which impacts macroscopic system behavior. As ‘omics data describing microbial processes is increasingly affordable and available, novel methods for using this data quickly and effectively for improved ecosystem models are needed. Results We propose a workflow (‘Omics to Reactive Transport—ORT) for utilizing metagenomic and environmental data to describe the effect of microbiological processes in macroscopic reactive transport models. This workflow utilizes and couples two open-source software packages: KBase (a software platform for systems biology) and PFLOTRAN (a reactive transport modeling code). We describe the architecture of ORT and demonstrate an implementation using metagenomic and geochemical data from a river system. Our demonstration uses microbiological drivers of nitrification and denitrification to predict nitrogen cycling patterns which agree with those provided with generalized stoichiometries. While our example uses data from a single measurement, our workflow can be applied to spatiotemporal metagenomic datasets to allow for iterative coupling between KBase and PFLOTRAN. Availability and implementation Interactive models available at https://pflotranmodeling.paf.subsurfaceinsights.com/pflotran-simple-model/. Microbiological data available at NCBI via BioProject ID PRJNA576070. ORT Python code available at https://github.com/subsurfaceinsights/ort-kbase-to-pflotran. KBase narrative available at https://narrative.kbase.us/narrative/71260 or static narrative (no login required) at https://kbase.us/n/71260/258. Supplementary information Supplementary data are available at Bioinformatics online.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Generation IV Benchmarking of TRISO Fuel Performance Models Under Accident Conditions Final Report

The Generation IV International Forum (GIF) is a co-operative international endeavor of fourteen members organized to carry out the research and development needed to establish the feasibility and performance capabilities of the next generation nuclear energy systems. GIF selected six reactor technologies, amongst which is the Very High Temperature Reactor (VHTR) that is primarily dedicated to the cogeneration of electricity and hydrogen. The technical basis for VHTR is the tristructural isotropic (TRISO)-coated particle fuel, the graphite as the core structure, helium coolant, as well as the dedicated core layout and lower power density to removal decay heat in a natural way. At the heart of safety features of the VHTR concept lie the TRISO fuel particles that are designed to keep their structural integrity and retain fission products at temperatures up to 1600°C. As part as the design and future operation of VHTRs, a key aspect is the accurate prediction of fuel performance under irradiation and accident conditions. Modeling and simulation allow prediction of TRISO fuel behavior when subject to neutron flux and in high temperature accident scenarios. The refinement of the fuel performance models and codes is performed by comparison to in-pile and out-of-pile experimental data that reproduce the expected irradiation conditions in high temperature gas-cooled reactors (HTGRs). Historically, the International Atomic Energy Agency (IAEA) developed a benchmark dedicated to the validation of predictive methods for fuel and fission product behavior through the Coordinated Research Program CRP-2 (IAEA, 1997). CRP-2 was later updated to cover fuel fabrication, quality assurance, irradiation performance, safety testing, and spent fuel. The scope of the resulting CRP-6 benchmarks focused on HTGR fuel performance and fission product release (IAEA, 2012). Taking advantage of additional TRISO fuel fabrication, irradiation, and safety testing campaigns, GIF launched a Generation IV Benchmarking of TRISO Fuel Performance Models under Accident Conditions in late 2015. This GIF benchmark is a three-year program steered by Idaho National Laboratory (INL, USA). The other participants include the Japan Atomic Energy Agency (JAEA, Japan) and the Korea Atomic Energy Research Institute (KAERI, Korea). The objectives of the benchmark are to: follow on the IAEA CRP benchmarks, (2) model fission product release under accident conditions, (3) compare results obtained by the fuel performance modeling codes of the benchmark participants, and (4) compare these code predictions to experimental data. Safety tests chosen for modeling include the first and second experiments of the Advanced Gas Reactor program (AGR-1 and AGR-2) and the High Flux Reactor (HFR) EU1bis experiment. This report presents the results obtained by the three research institutions using their respective fuel performance modeling codes. Comparisons of the corresponding fission product release predictions are made with experimental data from AGR-1, AGR-2, and HFR-EU1bis. The benchmark results show good agreements between all participants but also show a general trend of over-prediction of the experimental release data, which is mainly attributed to the use of over-estimated diffusion coefficients.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Omics-to-Reactive-Transport (ORT): A workflow linking genome-scale metabolic models with reactive transport codes

Motivation: Nutrient and contaminant behavior in the subsurface are governed by multiple coupled hydrobiogeochemical processes which occur across different temporal and spatial scales. Accurate description of macroscopic system behavior requires accounting for the effects of microscopic and especially microbial processes. Microbial processes mediate precipitation and dissolution and change aqueous geochemistry, all of which impacts macroscopic system behavior. As `omics data describing microbial processes is increasingly affordable and available, novel methods for using this data quickly and effectively for improved ecosystem models are needed. Results: We propose a workflow (`Omics to Reactive Transport – ORT) for utilizing metagenomic and environmental data to describe the effect of microbiological processes in macroscopic reactive transport models. This workflow utilizes and couples two open-source software packages: KBase (a software platform for systems biology) and PFLOTRAN (a reactive transport modeling code). We describe the architecture of ORT and demonstrate an implementation using metagenomic and geochemical data from a river system. Our demonstration uses microbiological drivers of nitrification and denitrification to predict nitrogen cycling patterns which agree with those provided with generalized stoichiometries. While our example uses data from a single measurement, our workflow can be applied to spatiotemporal metagenomic datasets to allow for iterative coupling between KBASE and PFLOTRAN. Live, interactive models, which incorporate the results from this narrative into a PFLOTRAN simulation, are available (without login) at https://pflotranmodeling.paf.subsurfaceinsights.com/pflotran-simple-model/.

Rubinstein, Rebecca L↗
DOE OSTI2025

Urban weather modeling using WRF: linking physical assumptions, code implementation, and observational needs

The Weather Research and Forecasting (WRF) model includes urban schemes that simulate the influence of urban surfaces on the atmosphere using parameterizations for flux, and radiative exchanges. Three core schemes – the Bulk urban parameterization, Single-Layer Urban Canopy Model (SLUCM), and Multi-Layer Urban Canopy Model (MLUCM) – represent increasing levels of complexity. Although the parameterizations within these urban schemes are described in the literature, their specific implementation remains poorly documented, thus slowing down model development efforts. This manuscript provides a roadmap to the three urban schemes in WRF version 4.5.2, presenting equations using the same symbols as in the model code, along with references to code lines, and including graphics and explanations that connect the code to its physical foundations. Our thorough review of the urban parameterizations implemented in WRF version 4.5.2 highlighted a handful of parameters that may introduce discontinuities in simulations: (i) in the SLUCM, a 1 mm h −1 rain rate threshold is employed to switch between two minimum moisture availability parameterizations, thus impacting latent heat flux calculations; (ii) in the SLUCM a threshold is used to partition shortwave radiation into direct and diffuse components; (iii) in all three urban schemes, the bulk Richardson number is employed to select the similarity function, which influences the vertical distribution of heat and momentum. We also identified a highly simplified treatment of the radiative balance on roof surfaces. The implications of these simplifications can be assessed through targeted observations across relevant conditions, including varying precipitation rates, cloud cover, and transitions between stability regimes. Furthermore, the widespread application of the Monin-Obukhov similarity theory in these urban schemes warrants model evaluation under highly stable and unstable conditions and in heterogeneous urban settings with variable land cover and building heights on scales finer than model resolution. To address these challenges, we offer guidance on observational strategies, emphasizing the need for multi-parametric measurements to capture potential compensating biases and multi-height measurements that align with the levels where quantities are diagnostic and prognosed in the model (i.e., the lowest atmospheric level of the WRF model). Finally, our inspection of the code revealed implementation bugs that have now been corrected in WRF versions 4.6.0 and 4.6.1. Sensitivity tests over the Atlanta urban area show that these corrections affect surface temperatures, underscoring the importance of performing rigorous documentation and verification of the implementation of parameterizations in model code.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Heterogeneous Data Type Mixture Model

This code performs estimation of a mixture model involving heterogeneous data types. The resulting model can be used to calculate likelihoods of underlying model components.

Kaplan, AlanD↗
DOE OSTI2022

A reduced model for the ITER divertor based on SOLPS solutions for ITER Q = 10 baseline conditions: B. A reduced model based on reversed-direction two point modeling

Edge codes such as SOLPS coupled to neutral codes such as EIRENE have become so comprehensive and sophisticated that they now constitute, in effect, 'code-experiments' that, as for actual experiments, can benefit from interpretation using simple models and conceptual frameworks, i.e. reduced models. The first task is the identification of options for the reduced model control parameters that are best suited for control of the action of the divertor, i.e. for control of target power loading and sputter–erosion, primarily. A strong correlation between the electron temperature at the divertor target, T e,t , and the neutral deuterium D 2 density at the target, n D2,t , flux-tube resolved, has recently been reported for a number of code studies including SOLPS-4.3 modeling of a set of ~50 ITER baseline cases: Q DT = 10, q 95 = 3, P SOL = 100 MW, metallic walls, and Ne seeding (Pitts et al 2019). Part A of the present study reports new results for largely the same ITER cases, confirming the strong correlation reported earlier between local values of T e,t , and (i) n D2,t , and (ii) normalized volumetric losses of power and pressure in the divertor. Strong correlations have now also been found, and are reported here for the first time, between T e,t and all of the divertor target quantities of practical interest. A physical explanation for this surprising result has not as yet been fully identified; nevertheless it has encouraging implications for reduced modeling of the ITER divertor. For such ITER conditions, (i) the global Ne injection rate, Inj Ne (Ne s –1 ), and (ii) the electron temperature at the location on the target where the peak power deposition occurs, T e,t @q ⊥,pk (eV), are found to be promising reduced model control parameters. In this part B, a reduced model for the ITER divertor is developed and described in detail, based on reversed-direction two point modeling, Rev2PM. The input to the reduced model is a value of the variable pair (T e,t @q ⊥,pk , Inj Ne )for a chosen case and the output are values of the various target as well as divertor-entrance quantities of practical interest, e.g. q ⊥,pk , the electron density at the X-point, n e,Xpt , etc. The reduced model was quantitatively characterized using one half of the code cases; it was then used to successfully predict (replicate) the code values of e.g. n e,Xpt for the other half.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

CoSyR: A novel beam dynamics code for the modeling of synchrotron radiation effects

The self-consistent nonlinear dynamics of a relativistic charged particle beam interacting with its complete self-fields is a fundamental problem underpinning many of the accelerator design issues in high brightness beam applications, as well as the development of advanced accelerators. Particularly, synchrotron radiation induced effects in a magnetic dispersive beamline element can lead to collective beam instabilities and emittance growth. A novel beam dynamics code is developed based on a Lagrangian method for the calculation of the particles’ radiation near-fields using wavefront/wavelet meshes via the Green’s function of the Maxwell equations. These fields are then interpolated onto a moving mesh for dynamic update of the beam. This method allows radiation co-propagation and self-consistent interaction with the beam in 2D/3D simulations at greatly reduced numerical errors. Multiple levels of parallelisms are inherent in this method and implemented in our code CoSyR to enable at-scale simulations of nonlinear beam dynamics on modern computing platforms using MPI, multi-threading, and GPUs. Here, the current 2D implementation of CoSyR has been used to evaluate the transverse and longitudinal coherent radiation effects on the beam and to investigate beam optics designs proposed for mitigation of beam brightness degradation in a magnetic bunch compressor. In this paper, the design of CoSyR, as well as the benchmark with other coherent synchrotron radiation models, are described and discussed. Extension of the core algorithms to 3D is possible and planned.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Validation study of sodium pool fire modeling efforts in $\mathrm{MELCOR}$ and $\mathrm{SPHINCS}$ codes

Discharge of sodium coolant into containment from a sodium-cooled fast reactor vessel can occur in the event of a pipe leak or break. In this situation, some of the liquid sodium droplets discharged from the coolant system will react with oxygen in the air before reaching the containment. This phase of the event is normally termed the sodium spray fire phase. Unreacted sodium droplets pool on the containment floor where continued reaction with containment atmospheric oxygen occurs. This phase of the event is normally termed the sodium pool fire phase. Both phases of these sodium-oxygen reactions (or fires) are important to model because of the heat addition and aerosol generation that occur. Any fission products trapped in the sodium coolant may also be released during this progression of events, which if released from containment could pose a health risk to workers and the public. The paper describes progress of an international collaborative research in the area of the sodium fire modeling in the sodium-cooled fast reactors between the United States and Japan under the framework of the Civil Nuclear Energy Research and Development Working Group. In this collaboration between Sandia National Laboratories and Japan Atomic Energy Agency, the validation basis for and modeling capabilities of sodium spray and pool fires in MELCOR of Sandia National Laboratories and SPHINCS of Japan Atomic Energy Agency are being enhanced. Here this study documents MELCOR and SPHINCS sodium pool fire model validation exercises against the JAEA’s sodium pool fire experiments, F7-1 and F7-2. The proposed enhancement of the sodium pool fire models in MELCOR through addition of thermal hydraulic and sodium spreading models that enable a better representation of experimental results is also described.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Verification, Validation, and Uncertainty Quantification in Thermal Hydraulics, Freeman Scholar Lecture (2019)

Engineering problems are generally solved by analytical models or computer codes. These models, in addition to conservation equations, also include many empirical relationships and approximate numerical methods. Each of these components contributes to the uncertainty in the prediction. A systematic approach to judge the applicability of the code to the intended application is needed. It starts from verification of implementation of formulation in the code, identification of important phenomena, finding relevant tests with quantified uncertainty for these phenomena, and validation of the code by comparing predictions with the relevant test data. The relevant tests must address phenomena as expected in the intended application. In case of small size or limited condition tests, the scaling analyses are needed to assess the relevancy of the tests. Finally, a statement of uncertainty in the prediction is needed. Systematic approaches are described to aggregate uncertainties from different components of the code for intended application. Here, verification, validation, and uncertainty quantifications (VVUQs) are briefly described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Electric Vehicle Charging for Residential and Commercial Energy Codes: Technical Brief

Numerous studies show that sales of electric vehicles (EVs) have grown consistently over recent years in the U.S. The U.S. Energy Information Administration (EIA) estimated 3 million EVs were on the road in 2022, and the Edison Electric Institute (EEI) forecasts a total of 26.4 million EVs on the road by 2030. Based on this forecast, EEI projects the need for an additional 12.9 million EV charge ports by 2030. If EV charging infrastructure fails to keep pace with sales of EVs it could result in consumers stranded without options to power their vehicles. EVs are capable of providing substantial benefits to the consumers. EVs are less expensive to operate than conventional internal combustion engine vehicles, have lower maintenance costs, and have the convenience of fueling (charging) at home or work. Studies conducted in California show that costs associated with installing EV charging infrastructure can be substantially more expensive for retrofit scenarios compared to new construction, making inclusion of EV infrastructure in new construction codes a cost-effective policy option to increase infrastructure to meet growing demands. PNNL tracks adoption of mandatory EV provisions across the U.S. As of December 20, 2024, 12 states (California, Oregon, Washington, Colorado, New Mexico, Illinois, Maryland, Delaware, New Jersey, Rhode Island, Massachusetts and Vermont) and 53 local governments have added EV provisions to their building codes, local ordinances and zoning requirements. Originally published in 2022, this tech brief has been revised to align with recent model energy code committee discussions and published EV infrastructure code language. This technical brief summarizes market trends, costs and benefits, and provides sample code language for EV charging infrastructure for consideration to be included in model codes, such as the International Energy Conservation Code (IECC) and ANSI/ASHRAE/IES Standard 90.1, as well as directly by states and local governments in their building codes. The technical brief summarizes related efforts undertaken by states and local governments, and builds upon language considered during the 2021 and 2024 IECC development cycles.

2021 IECC↗
DOE OSTI2021

Yet Another Hauser-Feshbach Code

Code framework to perform simulations of nuclear reactions with incident particles including gammas, protons, neutrons, deuterons, tritons, helium-3, and alphas to develop nuclear data libraries and study nuclear reaction phenomona. The code can model nuclear reactions or initial populations specified by the user. The decays principally follow the compound-nucleus hypothesis and the statistical decay of Hauser and Feshbach. The code models nuclear decays with a Monte Carlo process that tracks the decay of each state. Data libraries are produced that can be translated into GNDS (generalized Nuclear Data Structure). YAHFC can also be used as an event generator, with individual decays written to disk for offline analysis. Both serial and MPI versions are provided. YAHFC does NOT perform transport of nuclear reactions through materials, only the primary reaction with a target material.

Ormand, WilliamE.↗
DOE OSTI2024

Hyperparameter Studies for Vision Transformers Trained on High-Fidelity Simulations

This library is a collection of python modules that define, train, and analyze vision-transformer (ViT) machine learning models. The code implements, with mild modifications, ViT models that have been made publicly available through publication and GitHub code. The training data for these models is hydrodynamic simulation output in the form of numpy arrays. This library contains code to train these ViT models on the hydrodynamic simulation output with a variety of hyperparameters, and to compare the results of such models. Furthermore, the library contains definitions of simple convolutional neural network (CNN) machine learning architectures which can be trained on the same hydrodynamic simulation output. These are included as a reference point to compare the ViT models to. Additionally, the library includes trained ViT and CNN models and example input data for demonstration purposes. The code is based on the PyTorch python library.

Callis, Skylar↗
DOE OSTI2023

Multiphysics modelling in PyLith: poroelasticity

SUMMARY PyLith, a community, open-source code for modelling quasi-static and dynamic crustal deformation with an emphasis on earthquake faulting, has recently been updated with a flexible multiphysics implementation. We demonstrate the versatility of the multiphysics implementation by extending the code to model fully coupled continuum poromechanics. We verify the newly incorporated physics using standard benchmarks for a porous medium saturated with a slightly compressible fluid. The benchmarks include the 1-D consolidation problem as outlined by Terzaghi, Mandel’s problem for the 2-D case, and Cryer’s problem for the 3-D case. All three benchmarks have been added to the PyLith continuous integration test suite. We compare the closed form analytical solution for each benchmark against solutions generated by our updated code, and lastly, demonstrate that the poroelastic material formulation may be used alongside the existing fault implementation in PyLith.

Geochemistry & Geophysics↗