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DOE OSTI2019

Adiak

Adiak is a computer science data management interface tool for collecting metadata about an application's runs and disseminating it to tools that subscribe to this data. Examples of this metadata could be what user is running an application, what systems it runs on, or application provided name/value pairs. Adiak's capabilities include automated reading of system-level metadata, and a generic type system for applications to register their own name/value metadata. Adiak is currently designed to provide a standard interface that can be integrated with MPI-based applications that run on high performance computing systems. Example tools that use Adiak metadata include performance analysis tools and workflow tools. By allowing the application to specify metadata to Adiak, which then disseminates it to tools, application developers do not have to write to tool-specific interfaces.

LeGendre, MatthewP↗

DOE OSTI2026

FC-PLACER (Fuel Cell Plant Layout and Cost Estimation Resource) [SWR-26-027]

The Fuel Cell Plant Layout and Cost Estimation Resource (FC-PLACER) is a tool to perform a footprint and cost analysis for hydrogen fuel cell based power plants. This analysis tool provides a comprehensive design and cost assessment for a 100-MW stationary PEM fuel cell power plant, utilizing specifications from commercially available PEM fuel cell modules originally designed for heavy-duty vehicle applications. Additionally, the tool offers flexibility, enabling adaptation to various capacity requirements or plant configurations and facilitating the evaluation of system layout and overnight costs. In particular, it includes a detailed accounting of balance of plant material and labor costs and enables a precise estimate of plant spatial footprint.

Reznicek, Evan [National Laboratory of the Rockies↗

DOE OSTI2021

Plant Water Profiler: A Water Balance and True Cost of Water Calculator for Manufacturing Plants

As the uncertainty of a sustained water supply, regulatory constraints, competition among end users, and public scrutiny increases, a growing number of manufacturing sectors are adapting to current and emerging water-related risks by optimizing productivity and reducing waste. As a step toward increasing water use efficiency and making informed business decisions, corporations must make an effort to understand and track their water demands, losses, and costs associated with each subsystem within their facilities. Manufacturers are often unaware of the “true cost of water” (i.e., the total costs associated with procurement, treatment, and consumption of water, and wastewater disposal), which reduces the visibility of the actual impact of water-saving measures. To help manufacturers account for water procurement and use in manufacturing operations, quantify the true cost of water, and identify potential areas for water and associated energy cost savings, an open access tool—Plant Water Profiler (PWP)—was developed. The tool is based on water mass balance analysis and has been adopted as the core analysis tool for plant water use assessments, Water In-Plant Training (Water INPLT), as part of the US Department of Energy’s Better Plants program. During three pilot INPLTs conducted in 2019 at three manufacturing facilities, the PWP tool allowed users to understand water flows within the facilities and provided additional capabilities to analyze their water use. This paper describes the methodology behind the PWP tool and its implementation through pilot Water INPLT trainings delivered in three manufacturing facilities in the United States. The three case studies demonstrate opportunities to improve water efficiency and reduce associated costs and the challenges encountered in three different manufacturing sectors.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Residential Facade Retrofits Modeling: Results and Documentation

Utilizing NREL's ResStock analysis tool and datasets, we performed an economic analysis for various facade upgrade combinations and strategies. This analysis considers the combined life-cycle cost of re-siding and window and insulation upgrades including both home value impacts and recurring bill savings estimates from a ResStock analysis, for varying years of home ownership.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

FORCE Regression Testing

Via programs including the Light Water Reactor Sustainability and Integrated Energy Systems, the U.S. Department of Energy has invested in the Framework for Optimization of ResourCes and Economics (FORCE) software framework (Idaho National Laboratory 2024a) for the technical and economic analysis of nuclear-integrated energy systems (IES). Nuclear IES expand the use of nuclear from traditional baseload electricity generation to a flexible and adaptive source of combined heat and power. Nuclear heat can be used in the production of a variety of energy currencies such as hydrogen and ammonia as well as other heat applications including water desalination and district heating. FORCE is designed with the intent to provide interconnected analysis tools that enable the accurate technical and economic assessment of specific nuclear IES configurations for individual energy markets. FORCE consists of three main analysis pathways: HYBRID (Idaho National Laboratory 2024b), which contains high-resolution physical models for IES; Holistic Energy Resource Optimization Network (HERON) (Idaho National Laboratory 2024c), which analyzes IES long-term economic viability; and Optimization of Real-time Capacity Allocation (ORCA) (Idaho National Laboratory 2024d), designed for real-time control of IES via digital twins and optimal decision making, including autonomous and remote operation research. Development of the FORCE ecosystem is guided by three pillars: capability, which assures that the computational requirements of IES analysis are met by the software tools; reliability, which provides for consistent code performance and expected behaviors; and accessibility, which lowers the barrier to entry for using the software and accelerates analysis by users beyond the FORCE primary developers. Reliability of the FORCE ecosystem is established according to the American Nuclear Society?s Nuclear Quality Assurance (NQA-1) program [American Society of Mechanical Engineers 1982], with specific levels of software quality assurance (SQA) within NQA-1 applied to each software tool in FORCE. As the tools within FORCE have matured, some integration algorithms to accurately connect the software tools for holistic analysis have been developed and deployed within the FORCE software repository. In accordance with NQA-1 standards, regression tests are required to guarantee the software performs consistently even when new capabilities are added to the software. In this report, we document the deployment of both unit tests, which test the consistent behavior of small pieces of the FORCE code base, as well as integration tests, which test the consistent performance of full use cases for the FORCE integration algorithms. We further document the encapsulation of these tests within a test harness, which collectively checks for each successful test completion on demand. Finally, we document the automation of the test harness using GitHub Actions [GitHub 2024], which require all tests succeed before any new capability or other changes can be added to the FORCE integration software

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

The CMS Statistical Analysis and Combination Tool: Combine

This paper describes the Combine software package used for statistical analyses by the CMS Collaboration. The package, originally designed to perform searches for a Higgs boson and the combined analysis of those searches, has evolved to become the statistical analysis tool presently used in the majority of measurements and searches performed by the CMS Collaboration. It is not specific to the CMS experiment, and this paper is intended to serve as a reference for users outside of the CMS Collaboration, providing an outline of the most salient features and capabilities. Readers are provided with the possibility to run Combine and reproduce examples provided in this paper using a publicly available container image. Since the package is constantly evolving to meet the demands of ever-increasing data sets and analysis sophistication, this paper cannot cover all details of Combine. However, the online documentation referenced within this paper provides an up-to-date and complete user guide.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

(DG)2 (Distributed Generation for Distribution Grids) [SWR-18-63]

(DG)2 is an impact analysis tool for electrical utilities to perform spatio-temporal analysis with solar and battery energy storage systems. The purpose of the tool is to help distribution utilities with identifying impacts and costs associated with locating a MW-scale solar farm and energy storage system at a certain location over other choices. This tool also assists utilities to assess the amount of reverse power flow at the transmission lines.

Latif, Aadil↗

DOE OSTI2022

NEONiso R Package, versions greater than 0.5.2

Carbon fluxes in terrestrial ecosystems and their response to environmental change are a major source of uncertainty in the modern carbon cycle. The National Ecological Observatory Network (NEON) presents the opportunity to merge eddy covariance (EC)-derived fluxes with CO2 isotope ratio measurements to gain insights into carbon cycle processes. Collected continuously and consistently across >40 sites, NEON EC and isotope data facilitate novel integrative analyses. However, currently provisioned atmospheric isotope data are uncalibrated, greatly limiting ability to perform cross-site analyses. Here, we present two approaches to calibrating NEON CO2 isotope ratios, along with an R package to calibrate NEON data. We find that calibrating CO2 isotopologues independently yields a lower d13C bias (<0.05‰) and higher precision (<0.40‰) than directly correcting d13C with linear regression (bias: <0.11‰, precision: 0.42‰), but with slightly higher error and lower precision in calibrated CO2 mole fraction. The magnitude of the corrections to d13C and CO2 mole fractions vary substantially by site, underscoring the need for users to apply a consistent calibration framework to data in the NEON archive. Post-calibration data sets show that site mean annual d13C correlates negatively with precipitation, temperature, and aridity, but positively with elevation. Forested and agricultural ecosystems exhibit larger gradients in CO2 and d13C than other sites, particularly during the summer and at night. The overview and analysis tools developed here will facilitate cross-site analysis using NEON data, provide a model for other continental-scale observational networks, and enable new advances leveraging the isotope ratios of specific carbon fluxes.

Fiorella, Richard↗

DOE OSTI2024

Wind Turbine Airfoil Design Tools

SAND2025-11738O Wind Turbine Airfoil Design Tools is a software tool that connects existing open-source airfoil analysis tools with optimization software to produce modern airfoil design for wind turbine applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Maniaci, David↗

DOE OSTI2021

19-LW-045 Full Length Final Report. Molecular Mechanisms of Bacterial Pathogenesis: Waging the Arms Race with Superbugs

As the current global pandemic makes abundantly clear, we need a better understanding of infectious disease to safeguard human health, the economy and global security. Modern omics techniques hold the promise of providing a comprehensive understanding of the molecular mechanisms of life, including causes of pathogenesis from infectious disease at the molecular level, but we there is a serious gap in annotation of gene function. For as much as half of the genes and gene products encoded in genomes the molecular and/or cellular function is unknown or only partially understood. Recent innovations in fluorescence microscopy for live cell imaging and genetic engineering make it possible to determine the temporal correlation between molecular events, such as a gene being expressed due to host-pathogen interaction, and cellular events, such as bacterial invasion of immune cells. This is turn allows us to gain new insight as to the molecular and cellular role of individual genes and will enable the discovery and validation of new molecular mechanisms essential for infectious disease. Knowing the molecular mechanisms of disease processes will provide new therapeutic targets or novel countermeasure strategies. We aimed to develop a lattice light sheet fluorescence microscope as a unique resource at LLNL for long time course live cell imaging experiments; to develop the reagents and cell lines needed to monitor molecular events during the course pathogenic bacteria infecting mammalian immune cells; and to demonstrate that we could capture molecular events during an infection. We fully commissioned the LLNL lattice light sheet microscope and conducted initial proof of principle imaging experiments on mammalian immune cells and pathogenic bacteria. It is clear from the experience gained that long time course live cell imaging has tremendous potential to help elucidate molecular mechanisms of host-pathogen interactions and to help annotate gene function, which would establish a basis for new countermeasures. It is also clear that if live cell imaging is to realize its full potential new data processing and analysis tools will need to be developed to facilitate analysis of molecular events within cells; new sample chambers and stages could facilitate studies with a wider range of cell and tissue types; and alternative molecular tagging methods need to be explored to enable more facile engineering of cells labeled with molecular specificity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

NMDQi Thermal-hydraulic Optimization, Analysis, and Scoping Tool (TOAST)

The Thermal-hydraulic Optimization, Analysis, and Scoping Tool (TOAST) is developed to support the thermal-hydraulic aspects for the design of optimal irradiation vehicles for the Nuclear Materials Discovery and Qualification initiative (NMDQi). TOAST is currently a MATLAB-based tool that utilizes a simplified steady-state analytical model where a radial thermal resistance circuit is utilized to account for conduction through up to 2 capsules, a gas gap, a thermal bond, a sample cladding, and a sample, as well as the convection from a water coolant outside the capsules. The geometry is discretized axially along the user-defined height of a basket with a user-defined number of points/nodes, essentially turning TOAST into a semi-2D heat transfer analysis utility for cylindrical irradiation vehicles with practically any configuration, solving for temperatures radially at multiple axial locations. TOAST utilizes a Graphical User Interface (GUI) in-which a user can define the geometrical layout, the materials utilized for each component, the coolant characteristics, and the required solution. The user can define the geometry by inputting the diameters, thicknesses, and heights for each component, whereas the materials are defined via the user-provided constant or variable thermal conductivities. The user can select the coolant's inlet temperature, pressure, and the pressure drop across the height of the problem (which is used to calculate the velocity of the flow). Finally, the user can choose to solve for a sample heat generation rate limit by inputting temperature limits for the sample and capsules or can choose to purely solve for the axial temperature distributions of each component by inputting a pre-selected heat generation rate. Either way, TOAST provides the user with axial temperature distributions of all the components including the coolant, and the heat generation rate limit as well as the maximum outlet coolant temperature. The user can also choose to do one of 6 sensitivity analyses in TOAST. The sensitivity analyses yield plots of the sensitivity of the heat generation rate limit, the maximum coolant temperature, and the pressure limit for the annular components due to perturbations in 1-2 unknown variables based on the selected sensitivity analysis. Benchmarks between computations in TOAST and equivalent 2D axis symmetric ABAQUS models are presented, showing that TOAST results are within less than 3% of ABAQUS results in most cases, and a maximum of 8% difference in some cases. The benchmarks also revealed that this uncertainty is tied to the selection of an appropriate Nusselt number correlation and appropriate thermal conductivities, which the user can do from the GUI. Regardless, TOAST is demonstrated as a computationally efficient, highly accessible, and accurate utility for optimization and scoping s of studies different irradiation vehicles.

42 ENGINEERING↗

DOE OSTI2026

Block Island Acoustic Data Analysis and Peak Detection Tools

This dataset contains acoustic signal analysis tools and processed datasets for pile driving noise characterization during Block Island Wind Farm construction (October 25, 2015), including peak detection algorithms, signal extraction methods, and visualization products for multi-channel hydrophone array data.

17 WIND ENERGY↗

DOE OSTI2023

Status on Development of Graphite Analytical Tool (GAT)

The DOE-ART Graphite R&D program has been generating significant amounts of irradiated and unirradiated graphite data since 2006 when the program was part of the DOE NGNP (Next Generation Nuclear Plant) Project. This data includes critical irradiation creep and irradiated material property changes from the Advanced Graphite Creep (AGR) experiment as well as significant amounts of data on unirradiated material property values on several current nuclear graphite grades (Baseline program). Previously, Idaho National Laboratory has developed an internal analysis tool to assist with analysis of the unirradiated and irradiated data. The Graphite Analytical Tool (GAT) is intended to provide easy access to the graphite data in the form of comparing unirradiated and irradiated material property changes, comparison of material property differences between various nuclear graphite grades, and illustrate trends within the irradiated and unirradiated data generated within the DOE-ART Graphite R&D program. This report summarizes the progress to-date on the development of this analytical tool.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Impact of uranium oxide (UO 2 ) fuel with molybdenum (Mo) inserts on pressurized water reactor performance and safety

This work investigates nuclear reactor performance and safety characteristics of UO 2 with high thermal conductivity Mo insert structures by using multiphysics modeling techniques. Additionally, the purpose of this study is to use scoping analyses to quantify the impact of using Mo inserts from neutronic and heat transfer standpoints. Attention is given to reactor performance parameters, such as cycle length, maximum fuel temperature, temperature gradients in the fuel, and stored energy in the fuel. The finite-element code BISON and the Monte Carlo particle transport code Serpent were used to perform sensitivity analyses on the Mo insert geometry to optimize the insert design and inform larger scale modeling that required the homogenization of the UO 2 and Mo. Although BISON is often used as a fuel performance analysis tool, it is used in this context for heat transfer analysis only. Fuel performance optimization is outside the scope of the current study, but would be important for future work focused on this concept. The results showed that the insert had little impact on neutronic performance and that homogenizing the UO 2 and Mo was acceptable for reactor physics calculations. Reactivity temperature coefficients calculated using homogeneous UO 2 -Mo were shown to be relatively similar to UO 2 , but higher Mo content and 235 U enrichment can reduce the worth of soluble boron and control rods. The effect of insert geometry on heat transfer was much greater, and an approximately 15–20% difference in maximum fuel temperature was predicted between the best and worst performing heat transfer geometries. Furthermore, thermal conductivity calibration based on the finite element analysis results was performed to improve the accuracy of temperature predictions in reactor analysis models that homogenized the UO 2 -Mo fuel. Compared with UO 2 in a pressurized water reactor (PWR), the optimized UO 2 -Mo design increased the margin to fuel melt by 13–32% across the fuel cycle, but it requires the 235U enrichment to exceed 5% to match the cycle length of conventional UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Software Validation Work With The ZPPR-15 Data

The analysis activities for fast reactors involve using many different pieces of software that are relied upon for their predictive capabilities. For this software to be considered reliable, documented proof that the predictions of the software are accurate is required. In this manuscript, the validation work that covers some of the Argonne software used in fast reactor design activities is discussed and displayed. This validation work includes neutron and gamma flux distributions, reaction rate distributions, and reactivity worth. In an ideal world, a reactor development program would have access to a comprehensive set of experimental facilities to help inform the design aspects of the reactor itself. While thermal-hydraulics experiments, and to a limited degree mechanical experiments, can be carried out today for validation needs, neutronics related experimental facilities are rather impractical because of the lack of experimental facilities. Given the desired time table for construction of new reactors, the reconstitution or creation of new neutronic experimental facilities is untenable and thus those reactor development programs must rely upon any available experimental measurements that are qualitatively similar to the design. While a methodology has been proposed to assess the similarity between the past experimental measurements and the reactor itself, that aspect is beyond the scope of this manuscript. In this manuscript, the focus is entirely placed on the analysis results for a series of experiments carried out at the ZPPR facility in Idaho in the mid-1980s. In this regard, this manuscript only shows the validation of the stated neutronics software for specific loadings of the ZPPR reactor. Because of the fuel form, its proposed enrichment, and the material content of the reactor core, the ZPPR-15 experiments were identified as potential validation data for the reactor. The ZPPR-15 experiments were intended as mockups of a 330 MWe Integral Fast Reactor program which was a follow on program to the Clinch River Breeder Reactor. In the ZPPR-15 series of experiments, measurements of the neutron spectrum, control rod worth, sodium void worth, foil reaction rate distributions, Doppler worth of heated samples, gamma dose, and axial expansion worth were all carried out and published. In many cases, these reactivity coefficients are good candidates to validate the reactivity coefficient calculation scheme used by the analysis software and included in the safety analysis activities of fast reactor development projects today. This manuscript discusses the modeling methodology and accuracy of the calculated experimental results using the LANL software MCNP and the ANL software package ARC (Argonne Reactor Codes). As will be shown, for many of the experimental measurements, the two software packages are found to be good predictive analysis tools for those experiments. In other cases, problems with the analysis methodology or underlying cross section data are exposed which indicates where predictive analysis is not as reliable. Finally, in some of the measurements the conclusion is reached that the experimental measurement cannot be reproduced with the analysis software as it is simply too difficult.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Software Validation Work With The ZPPR-15 Data

Aliberti, Gerardo↗

DOE OSTI2019

Criticality Safety Analysis of Spent Nuclear Fuel Canisters Using As-Loaded Configurations

Dual purpose canisters (DPCs) used for storage and transportation of spent nuclear fuel (SNF) are typically designed and evaluated using bounding (enveloping) fuel characteristics such as fuel type, fuel dimensions, initial enrichment, discharge burnup, and cooling time. This is a design basis, bounding licensing approach for SNF storage and transportation systems, as licensing and supporting safety analysis reviews are performed prior to the actual fuel loading. The bounding fuel characteristics for a system are developed by fully utilizing the regulatory and regulators recommended safety limits such as neutron multiplication factor (keff) approaching 0.95 to maximize the system utilizations. In reality, there are wide variations in SNF assembly burnups, initial enrichments, and cooling times. Therefore, dry storage systems are typically loaded with assemblies that satisfy the bounding fuel characteristics defined in the certificate of compliance (CoC), with some amount of unquantified and uncredited margin. This paper presents an as-loaded canister-specific criticality analysis approach for quantifying inherent uncredited margins in already loaded DPCs. The as-loaded analysis approach has been implemented in a new SNF management and analysis tool - The Used Nuclear Fuel-Storage, Transportation, and Disposal Analysis Resource and Data System (UNF ST&DARDS). The paper presents as-loaded criticality analysis of 616 canisters at 28 US reactor sites. Additionally, the paper discusses as-loaded analysis methodology validation approach using detailed reactor operational and fuel design data.

Banerjee, Kaushik↗

DOE OSTI2024

Summary Report of the FY24 DOE Contributions to the GIF VHTR CMVB

The Generation-IV Forum (GIF) Very-High-Temperature Reactor-Computational Methods Validation and Benchmark (VHTR-CMVB) initiative, involving organizations from Korea Atomic Energy Research Institute (KAERI) (South Korea), Institute of Nuclear and New Energy Technology of Tsinghua University (INET) (China), U.S. Department of Energy (DOE) (U.S.), Joint Research Centre (JRC) (Europe), and Japan Atomic Energy Agency (JAEA) (Japan), is dedicated to the verification and validation of tools for High-Temperature Gas-Cooled Reactors (HTGRs) analysis, using data shared by Computational Methods Validation and Benchmark (CMVB) signatories. For FY24, the US DOE CMVB has committed to several critical activities. Under WP1, led by the US, the integration of the High Temperature Gas Cooled Reactor - Pebble-Bed Module (HTR-PM) Phenomena Identification and Ranking Table (PIRT) into the comparative PIRT is progressing, with a new draft of the comparison tables issued earlier this year and currently being utilized by INET for their contribution. Neutronic validation efforts under WP3 include the preparation of the burnup analysis benchmark, preliminary calculations, and the development of reference models and results. In WP2, a validation exercise for hot gas mixing in the lower plenum of HTR-PM is in progress, using experimental data from INET (China) to validate modeling approaches. A model of the experimental facility has been developed using StarCCM+, with initial calculations slated for presentation at the GIF CMVB meeting this fall. Another WP2 activity focuses on validating numerical models for air-cooled Reactor Cavity Cooling System (RCCS) with experimental data from the Wisconsin Madison RCCS facility. A high-fidelity model, developed using NEK-RS, is currently being validated with available data from a low power forced convection test. These efforts are aimed at enhancing and confirming the accuracy of HTGR analysis tools, ensuring their alignment with experimental data and regulatory requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗