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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Benchmark Simulation of Natural Circulation Cooling System with Salt Working Fluid Using SAM

Liquid salt-cooled reactors, such as the Fluoride Salt-Cooled High-Temperature Reactor (FHR), offer passive decay heat removal through natural circulation using Direct Reactor Auxiliary Cooling System (DRACS) loops. The behavior of such systems should be well-understood through performance analysis. The advanced system thermal-hydraulics tool System Analysis Module (SAM) from Argonne National Laboratory has been selected for this purpose. The work presented here is part of a larger study in which SAM modeling capabilities are being enhanced for the system analyses of FHR or Molten Salt Reactors (MSR). Liquid salt thermophysical properties have been implemented in SAM, as well as properties of Dowtherm A, which is used as a simulant fluid for scaled experiments, for future code validation studies. Additional physics modules to represent phenomena specific to salt-cooled reactors, such as freezing of coolant, are being implemented in SAM. This study presents a useful first benchmark for the applicability of SAM to liquid salt-cooled reactors: it provides steady-state and transient comparisons for a salt reactor system. A RELAP5-3D model of the Mark-1 Pebble-Bed FHR (Mk1 PB-FHR), and in particular its DRACS loop for emergency heat removal, provides steady state and transient results for flow rates and temperatures in the system that are used here for code-to-code comparison with SAM. The transient studied is a loss of forced circulation with SCRAM event. To the knowledge of the authors, this is the first application of SAM to FHR or any other molten salt reactors. While building these models in SAM, any gaps in the code’s capability to simulate such systems are identified and addressed immediately, or listed as future improvements to the code.

Ahmed, K. K.↗
DOE OSTI2023

All-electron APW+ lo calculation of magnetic molecules with the SIRIUS domain-specific package

We report APW+lo (augmented plane wave plus local orbital) density functional theory (DFT) calculations of large molecular systems using the domain specific SIRIUS multi-functional DFT package. The APW and FLAPW (full potential linearized APW) task and data parallelism options and the advanced eigen-system solver provided by SIRIUS can be exploited for performance gains in ground state Kohn–Sham calculations on large systems. This approach is distinct from our prior use of SIRIUS as a library backend to another APW+lo or FLAPW code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a several hundred atoms in the unit cell without having to make technical choices that result in the loss of accuracy with respect to that needed for the study of magnetic systems.

Chemistry↗
DOE OSTI2021

Quasioptical propagation and absorption of electron cyclotron waves: simulations and experiment

Electron-cyclotron resonance heating is an essential tool for manipulating fusion plasmas and has been diligently studied for decades through numerical simulations and experiments. Here, we report the first comparison of simulations using the quasioptical code PARADE (PAraxial RAy DEscription) with experiments using a target-plate system on the Large Helical Device. We find that the numerical and experimental results agree qualitatively, which makes PARADE a promising code for modeling of electron-cyclotron wave beams in future experiments. The signature advantage of PARADE is its ability to capture both mode conversion and inhomogeneity of the dissipation rate across the beam cross section. Accounting for these effects, which can noticeably affect the power deposition, significantly improves the agreement between numerical results and experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Large-Scale Hydrogen Storage Cyber Risk Assessment

Hydrogen storage systems may become more widely deployed throughout the country, and so it is possible that individual and interconnected systems will be exposed to cyber-attacks. These events can cause physical and financial harm to employees, people in the vicinity of the facility, and the company that owns the facility. The two main ways bad actors may access information or control from a hydrogen storage facility are through information technology and operations technology devices, the former of which refers to data and information from networked devices and the latter of which refers to onsite controls for the physical system. Both types of entryways into the system should be considered when companies conduct cyber risk assessments and when regulators develop or revise relevant codes and standards. This report analyzes cybersecurity risks associated with a generic hydrogen storage system by outlining the system's purpose and the importance of its cybersecurity. The hydrogen storage system architecture and communication protocols are provided to understand potential cyber vulnerabilities. Later, an event tree analysis is performed on hydrogen operation to identify system weaknesses by outlining potential attack scenarios. This report also identifies critical cyber assets related to different hydrogen operations followed by an examination of potential threats, and the impact of cyber assets on those operational assets.

08 HYDROGEN↗
DOE OSTI2019

Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

A formalism is presented for the construction of multicomponent lattice gas models parameterized with ab initio (typically density functional theory) data. The leave-multiple-out and the leave-one-out cross validation score are showcased, and practical algorithms are developed and implemented in a new code called the Ab initio Mean-field Augmented Lattice Gas Modeling (AMALGM) code. Here, the functionality of these algorithms is demonstrated with a fully worked out example using the O/Fe(100) system. AMALGM and the formalism on which it is based are envisioned as a surface-oriented lattice gas alternative to other cluster expansion codes that are typically geared toward bulk systems whose lateral interactions between components are parameterized using an Ising model. While the formalism is created within the context of surfaces, it is equally applicable to bulk materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Data-Driven Protection Software to classify fault locations by protective zone in distribution systems with high PV penetration

The software contains (a) the source codes to generate Point-on-Wave (PoW) transient data for any feeder model in Alternative Transient Program (ATP) format. Codes provide options to change different steady state settings, including the loading condition and PV capacity and transient state setting like faults type, location and initiation time (b) data post-processing source code to converted data from native format to COMTRADE, csv, HDF5 (c) Docker container to train CNN to classify fault locations by protective zone. The container takes dataset and other training parameters (sampling rate, training epochs, batch size etc) as input to train CNN. The container writes back the trained CNN model, training and testing metrics and plots to the local workstation

Ramesh, Meghana↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Modernization efforts for the R -Matrix code SAMMY [Abstract]

The R-Matrix code SAMMY is a widely used nuclear data evaluation code focused on the resolved range, which includes corrections for experimental effects. The code is still mostly written in Fortran 77, and uses a memory management system suitable for the time of its initial writing (1984). A modernization effort is under way to bring the code in-line with modern software development practices. A continuous-integration testing framework was added, automating the large existing set of test cases. It is run on every commit. The memory management was updated to current standard practices suitable for modern software analysis tools. The code can be obtained from https://code.ornl.gov/RNSD/SAMMY. The resonance parameters and covariance information are now stored in C++ objects shared by SAMMY and AMPX, the processing code that generates nuclear data libraries for SCALE. This allows for easier maintenance and access to the resonance parameters inside and outside of SAMMY. This feature is already used by accessing and changing parameters in memory in the Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments project, Further plans include the switch to the ENDF reading and writing routines in AMPX, as these routines are more robust, easier to maintain, and support more features. Of note here is support for the new GNDS format. Previously it wasn’t easy to share the full covariance matrix for evaluations containing more than one isotope due to limitations on the ENDF format; this is now supported in GNDS. The data are currently available in a binary SAMMY format and can be exported to GNDS to make them more widely available and sharable. The next step will be to use the same resonance processing code at 0K in AMPX and SAMMY as one of the available Reich-Moore R-Matrix formalism. The first step toward this goal is to isolate the reconstruction into a module that takes resonance parameters as its input and does not depend on SAMMY global parameters. This goal has been achieved and it should now be possible to more easily change the resonance formalism and add enhancements as the Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions discussed elsewhere on this conference. This concerted modernization and enhancement effort provides multiple advantages to the nuclear data community. It will allow parameter optimization using enhanced formalisms, including experimental effects, that better match complex experimental data. Then those evaluated parameters can immediately be passed off to AMPX to be reconstructed with the exact same cross section model and be put into a data library for subsequent testing using SCALE and the Valid Benchmark suite or other suitable benchmark suites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Anomalous And Normal High Performance Computing Datacenter Activities

This code provides annotation and an interface to 10+ hours of video activities in a high performance datacenter with 20+ different types of anomalous activities. The purpose is to enable machine learning for video surveillance systems in high performance computing centers. This is the first code of this type addressing the space of high performance computing datacenters.

Anderson, Matthew↗
DOE OSTI2020

Improvements to PVWatts for Fixed and One-Axis Tracking Systems

This work presents improvements to the widely used NREL PVWatts photovoltaic system energy model to improve modeling accuracy for typical fixed and one axis system designs. The aim is to calculate losses in the PV system assuming typical modern system design practices, while maintaining simplicity by keeping the required set of input parameters small. These improvements allow users to more credibly and quickly evaluate competing system designs in early stage feasibility. Common submodels for module cover, spectral, snow, tracker, transformer, plant controller, and self-shading losses, in addition to a bifacial gain option, are incorporated into the PVWatts model, and are shown to improve PVWatts' system performance prediction capabilities without major impact to ease of use. We anticipate including these improvements in a future release of NREL's open source PVWatts code, and some of the features may become available in the System Advisor Model (SAM) desktop software as well as the popular PVWatts web application.

14 SOLAR ENERGY↗
DOE OSTI2024

IRIS-GNN: Leveraging Graph Neural Networks for Scheduling on Truly Heterogeneous Runtime Systems

The diversity of accelerators in computer systems poses significant challenges for software developers, such as managing vendor-specific compiler toolchains, code fragmentation requiring different kernel implementations, and performance portability issues. To address these, the Intelligent Runtime System (IRIS) was developed. IRIS works across various systems, from smartphones to supercomputers, enabling automatic performance scaling based on available accelerators. It introduces abstract tasks for seamless execution transitions between accelerators while ensuring memory consistency and task dependencies. Although IRIS simplifies system details, optimal dynamic scheduling still requires user input to understand workload structures. To address this, we introduce a new scheduling policy for IRIS, termed IRIS-GNN, which is the first IRIS hybrid policy that operates in conjunction with the dynamic policies. This policy employs a Graph-Neural Network (GNN) to conduct Graph Classification of any task graphs submitted to IRIS. This GNN analyzes the structure and attributes of the task graph, categorizing it as either locality, concurrency, or mixed. This classification subsequently guides the selection of the dynamic policy used by IRIS. We provide a comparison of the performance of IRIS-GNN against the complete spectrum of IRIS’s dynamic policies, assess the overhead introduced by the GNN within this scheduling framework, and ultimately explore its practical application in real-world scenarios.

Johnston, Beau↗
DOE OSTI2018

Computational Studies of Solid Stoppers for Generating Intense Exotic Radioactive Ion Beams at FRIB

Low-emittance beams of rare isotopes at low energies (less than 3 MeV/u) are required for many high precision measurements in nuclear science research. Such beams will be produced at the Facility for Rare Isotope Beams (FRIB) by first slowing down and thermalizing or stopping fast fragmentation beams, and subsequently reaccelerating them to the required energies for experiments. The use of a solid stopper has the potential to provide high-intensity reaccelerated beams of many species. We performed simulations of the processes critical for generating beams in solid stoppers, including beam heating, external heating, diffusive release, effusive transport, and surface sticking. Using a variety of software tools, we investigated the viability of numerous solid stopper system designs for FRIB. We present our computational approach, the physical processes we modeled, the codes we used, and our results. We conclude with a proof-of-concept solid stopper system that releases ions sufficiently quickly for experiments with unstable reaccelerated beams at FRIB.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Expanded Capabilities and Opportunities for Virtual Beamline Code

In the 25 years since LLNL broke ground on the National Ignition Facility (NIF) - a cornerstone of the National Nuclear Security Administration’s Stockpile Stewardship Program - the NIF and Photon Science (NIF&PS) Directorate has steadily pushed the boundaries of laser physics, nonlinear optics, and photonics in service of inertial confinement fusion experiments, and advanced photon sources development. Beyond the 192 beamlines of the primary laser facility with its world-record energy and fusion yields, NIF&PS capabilities have expanded to include chirped-pulse amplification, kilojoule petawatt-class short-pulse systems to generate hard x-ray radiographic probes, high-average power lasers as secondary sources for generation or wake field particle acceleration along directed energy applications, and other scientific pursuits. The Computing Directorate partners with NIF&PS on numerous projects and technologies from diagnostic measurements and high performance control systems to data analysis, information technology infrastructure, and scientific simulation code development. “This strong collaboration enables cutting-edge science, particularly with regard to physics-based modeling and simulation,” says physicist Jean-Michel Di Nicola. One crucial capability for NIF&PS is the Virtual Beamline (VBL) laser simulation code. It can model all the major laser physics and technology involved in the design optimization, commissioning, and operations of advanced laser architectures from tabletop to NIF-scale. VBL provides researchers with high-fidelity models and high-resolution calculations of laser performance predictions—including for the entire NIF laser system, the Advanced Radiographic Capability, parts of the High Repetition-Rate Advanced Petawatt Laser System laser delivered to the Czech Republic, and the Optical Science Laser. After more than two decades of experimentally verified physics and computing enhancements, this unique workhorse code is wrapping up another major milestone: migration from Java to C++ with a flurry of user interface and optimization features, as well as laser physics and high-resolution enhancements thanks to parallel execution on Livermore Computing platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Progress on Demonstration of a MOOSE-Based Coupled Capability for Hot Channel Factors in Fast Reactors

Hot channel factors (HCFs) are computed values that account for the impact on predicted peak fuel, cladding, and coolant temperatures due to uncertainties in the as-built reactor’s material properties and geometry as well as uncertainties due to modeling approximations. Reduction in computed HCF values via reduction or elimination of modeling approximations may translate to significant economic savings if the reactor power can be raised due to the extra temperature margin gained. While limited historical datasets exist for sodium-cooled fast reactors (SFRs), there are no available HCF data for lead-cooled fast reactors (LFRs) outside of work generated previously within NEAMS. The computation of HCFs involves insights from reactor physics, thermal fluids and heat conduction calculations to determine how the peak temperatures respond to various uncertainties in the design. Due to the significant advantages for multi-physics coupling offered by the MOOSE framework, Griffin (MOOSE-based reactor physics code), MOOSE Heat Conduction Module, and Cardinal (MOOSE-wrapped multi-physics application which includes the NekRS thermal fluids code) are being coupled together using the MOOSE MultiApp System to develop a highfidelity multi-physics modeling capability for HCF simulations. This high-fidelity coupling workflow may also be beneficial for other fast reactor applications in the future. In previous work, Griffin and NekRS were individually assessed to ensure the necessary capabilities were in place. This work describes initial efforts to couple the codes (including folding in the MOOSE Heat Conduction Module) and determining the workflow for the perturbed calculations which will leverage the Stochastic Tools Module (STM). To our knowledge, this is the first coupling of Griffin and NekRS as well as the first exploratory use of Stochastic Tools Module for Cardinal. In this report, the neutronics code Griffin, the heat conduction solver in MOOSE, and the MOOSE-wrapped application containing NekRS (Cardinal) are linked together to demonstrate the coupled capability. Griffin and Cardinal are linked dynamically by specifying shared libraries. Different coupling hierarchies are tested for selecting the most appropriate coupling strategy. A coupling scheme is selected based on the efficiency of calculation and ease of data communication. Multiple tests are performed to choose suitable mesh structure, model configurations, scheme setup and boundary conditions to avoid loss of energy due to data interpolation between different modules or weak imposition of fluxes in finite element codes. Computational experiments are performed to study the tolerance control of each type of iteration to avoid false convergence. The coupled capability is demonstrated in both single pin and 7-pin models based on LFR materials and geometry. The study finds that the use of too large a time step size in the heat conduction module can lead to temperature oscillation even though the heat conduction equation does not have a time-derivative kernel, but only the time-dependent boundary condition. A 7-pin model without duct region achieved good convergence in the coupled calculation while a 7 pin model with duct region experienced data communication issues which need to be resolved.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

The Influence of Environment on Post-Detonation Chemistry and Debris Formation (Abbreviated Final Report: 20-SI-006)

Predicting, responding to, or interpreting the chemical record preserved in debris derived from nuclear events can be challenging due to chemical fractionation. Chemical fractionation is where different species of the evolving radionuclide inventory segregate and/or are lost from the system over the timescales of debris formation. Both historic data and recent research suggest that the interaction and character of the local environment may exert controls on chemical fractionation by influencing the cooling and evolution of the associated fireball as well as the composition of the vapor term and resultant speciation. Prior to this work, an integrated platform permitting dynamic and concurrent consideration of physical and chemical evolution of early time post-detonation event environments did not exist. Our work merged historic data and experimental approaches to support development of a computational framework able to simulate fundamental processes (e.g., entrainment of local environment, oxidation chemistry, and cooling time scales) that may perturb the radionuclide inventory captured in post-detonation debris. Work with historic debris confirmed that entrained environmental material affect debris composition, structure, and radionuclide incorporation. Complementary work utilizing a readily controllable and tunable benchtop setup (a plasma flow reactor) simulated the late cooling of a nuclear fireball (e.g., T < 6000 K) and bounded the sensitivity of actinide speciation and particle size distribution to variations in oxygen concentration and cooling rates. Concurrent laser ablation and laser heating experiments were used to investigate the chemistry and physics of processes occurring in vaporized and/or rapidly heated actinides and other elements in the presence of oxygen. A more computationally efficient microphysical model was developed for predicting and evolving size distributions of particles forming from mixed vapor terms and simulating particle formation processes under a variety of extreme conditions. Continued study of historic nuclear event film confirmed that shockwave data and physics codes agree to within the uncertainty of the data. Good agreement was achieved for thermal emission from an airburst, however the paucity of low-temperature molecular opacity data for mixtures of air, bomb debris, entrained dirt, and water vapor complicate agreement for more elaborate scenarios. A multiphysics code (ALE3D) was modified to bring the necessary physics and chemistry, including these new data and insights, onto a single platform. Code development included improved initialization of large physical systems, modernization of chemistry capabilities, and modifications to enable inclusion of particle transport.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Enabling Load Following Capability in the Transatomic Power MSR

This project is dedicated towards designing a fuel processing system that enables liquid-fueled molten salt reactors (MSR) to load follow by removing the dissolved xenon in the fuel salt. As one of the Gen-IV nuclear reactor concepts, the molten salt reactor receives increasing development interests in the recent years. One distinguishing feature of the liquid-fueled molten salt reactor is its improved ability to operate in a load-following mode by including the unique online fission product removal system. Load-following means that the reactor changes its power output based on the demand on the grid. Most of the current operating nuclear reactors have limited load-following ability and operate as the base load on the grid. Due to the rapid increase of solar energy, the requirement on load-following capacity is significantly increased because of the varying power output of the solar panels, yet the traditional load-following capacity is expected to decrease as the decarbonization of the grid continues. Therefore, the ability to perform load-following operation for the nuclear reactors will greatly enhance the resilience of the grid and make nuclear energy more economically competitive. This load-following feature is included in many commercial molten salt reactor designs, such as the designs by Transatomic Power, Terrestrial Energy, and Flibe Energy. Unfortunately, detailed analysis of the fuel processing system for commercial scale MSRs is still lacking, as well as how the fuel processing quantitively impacts the load-following operation. Moreover, experimental data for many of the underlying physics of fuel processing is limited. This project aims to pave the way for the fuel processing technology to advance to the commercial stage by performing combined experimental and simulation research. During the project period, four interconnected aspects of the development of the fuel processing system in liquid-fueled molten salt reactors are investigated. These aspects are the simulation and analysis of the fission product removal system, the fuel cycle simulation, the coupled reactor neutronics and thermal hydraulics transient simulation, and the gaseous fission product removal experiment. Multiphase CFD simulations are performed for components of the processing systems, and simplified air-water experiments are carried out to provide validation data. It is concluded that the CFD simulation can satisfactorily predict the system level performance of the components, and engineering models are constructed based on this success. Fuel cycle analysis is performed for two representative MSR design, the MSBR and the Transatomic Power MSR. Open-source code SaltProc is developed to incorporate the unique fuel processing system of the MSRs. It is concluded that the removal of xenon is essential for load-following operation in thermal spectrum MSR and Molten Salt Breeder Reactor. For the Transatomic Power MSR, the xenon poisoning effect is negligible due to its relatively fast neutron spectrum, though the overall fuel cycle economics still benefits from the removal of xenon. Coupled reactor neutronics and thermal hydraulics transient simulation is performed specifically for the Transatomic Power MSR. It is concluded that the reactor core design could perform power ramping fast enough to satisfy load-following operation. Combining the findings from each aspect, it is concluded that the load-following operation of a thermal neutron MSR is dependent upon the removal of xenon, which could be achieved for a commercial sized reactor using continuous inert gas sparging in a separate system with reasonable dimensions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Comprehensive framework for data-driven model form discovery of the closure laws in thermal-hydraulics codes

The two-phase two-fluid model is a basis of many thermal-hydraulics codes used in design, licensing, and safety considerations of nuclear power plants. Thermal-hydraulics codes rely on the closure laws to close the system of conservation equations and describe the interactions between phases. These laws, derived from years of experimental investigations, are semi-empirical correlations that lack generality and have a limited range of applicability. Increase of computational power, availability of new experiments, and development of high-fidelity simulations has increased the number of validation data. The discrepancies between the code predictions and the validation data are a great source of knowledge. Missing physics that are not included in the model but are important for the considered phenomena can be discovered by propagating the information from the experimental results through the model. Furthermore, physics-discovered data-driven model form (P3DM) methodology integrates available integral effect tests and separate effects tests to determine the necessary corrections to the model form of the closure laws. In contrast to existing calibration techniques, the methodology modifies the functional form of the closure laws. Based on the functional form of the correction, the missing physics that were not included in the original model can be discovered. The methodology provides the alternative to the machine learning approach, in which the model is discovered in the form of the intractable black-box relation. In this work, the methodology was applied to the CTF subchannel code to improve the prediction of the two-phase flow phenomena.

42 ENGINEERING↗
DOE OSTI2023

BUILD: Binary Understanding and Integration Logic for Dependencies (Final Report)

Increasingly diverse mission needs, the emergence of AI and cloud, and increasing hardware diversity are driving HPC software to be more complex. Modern codes are built from hundreds of small, complex components, and much of the software development process involves integrating these components rather than developing new components from scratch. The goal of the BUILD project was to ease the task of software integration for developers across LLNL’s programs. The project focused on (1) modeling software compatibility, (2) modeling ABI compatibility with binary analysis, (3) developing solver techniques to reason about compatibility, and (4) developing AI/ML models to fill gaps in our understanding of software compatibility. The project has developed several key technologies that help developers—by accelerating development workflows, removing the need for rebuilds, and enabling faster, automatic, and less error-prone code sharing. These technologies are used in LLNL codes and will be ready for the new El Capitan Exascale system in Livermore Computing. Many of these technologies have been hardened and integrated with LLNL’s Spack package manager, and they are already in use by production code teams. Results of BUILD have laid the groundwork for future advances in software integration—the ML and binary modification techniques developed in this project still need to be operationalized but have great potential to further speed up software integration.

97 MATHEMATICS AND COMPUTING↗