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DOE OSTI2022

Updates to Nek5000: RANS wall functions, NRC support, and documentation

As a key part of the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program (NEAMS), the next generation of tools for nuclear reactor design are being developed. A primary metric for success of this program is the adoption of those tools by industry stakeholders. To help meet this metric for Nek5000, development efforts this year have focused on the expansion of the available Reynolds-averaged Navier-Stokes (RANS) turbulence models to include wall function models, continued support of the U.S. Nuclear Regulatory Commission in simulating a hydrogen mitigation benchmark experiment, and expansion of the Nek5000 documentation to enhance the code’s usability. The implementation of wall functions is intended to significantly decrease time to-solution for a wide range of problems and it has been identified as an important feature by stakeholders across the nuclear community. The initial implementation of standard and pressure corrected wall functions has been tested in Nek5000 on the classical problems of channel flow and a backward facing step. It has also been tested on a 2D molten salt fast reactor core and a T-junction. The recommended formulation of choosing y + = 30 as a boundary value combined with a Neumann-Neumann formulation of the boundary condition for k and τ produces the most consistent results compared to a wall resolved approach. The collaboration with the NRC is a continuing exercise that has been ongoing for multiple years. This year we have concluded investigations into appropriate inlet conditions, showing that fully developed turbulent conditions are adequate for the full PANDA domain. We have also concluded simulations for an unobstructed jet and are now refocusing to the original obstructed jet case. The expansion of the code documentation has also been an ongoing effort over the past few years to address feedback from the various stakeholders. The documentation now more fully covers many of the available features and closes identified SQA gaps. Finally we report on three training sessions that were offered over the past year in an effort to expand the Nek5000 user base.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Stakeholder-Driven Improvements to Nek5000 and NekRS

As a key part of the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program (NEAMS), the next generation of tools for nuclear reactor design are being developed. A primary metric for success of this program is the adoption of those tools by industry stakeholders. Based on feedback provided directly to NEAMS, two of the major weaknesses have been a lack of moderate-fidelity Reynolds-averaged Navier-Stokes (RANS) turbulence models and available documentation. Over the past several years, developments have been focused on addressing the needs of those stakeholders. The outcome of those efforts are described herein.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Comparison of silver, cesium, and strontium release predictions using PARFUME with results from the AGR-1 irradiation experiment

Here, the PARFUME (PARticle FUel ModEl) code was used to predict the release of fission products silver, cesium, and strontium from tristructural isotropic coated fuel particles and compacts during the first irradiation experiment (AGR-1) of the Advanced Gas Reactor Fuel Development and Qualification program. The PARFUME model for the AGR-1 experiment used the fuel compact volume average temperature for each of the 620 days of irradiation to calculate the release of silver, cesium, and strontium from a representative particle for a select number of AGR-1 compacts. Post-irradiation examination measurements provided data on release of these fission products from fuel compacts and fuel particles, and retention of silver in the compacts outside of the silicon carbide (SiC) layer. PARFUME-predicted fractional release of silver, cesium, and strontium was determined and compared to the PIE measurements. For silver, comparisons show a trend of over-prediction at low burnup and under-prediction at high burnup. PARFUME has limitations in the modeling of the temporal and spatial distributions of the temperature and burnup across the compacts, which affects the accuracy of its predictions. Nevertheless, the comparisons on silver release lie in the same order of magnitude. Results show an overall over-prediction of the fractional release of cesium by PARFUME. For particles with failed SiC layers, the over-prediction is by a factor of up to 3, corresponding to a potential over-estimation of the diffusivity in uranium oxycarbide (UCO) by a factor of up to 250. For intact particles, whose release is much lower, the over-prediction is by a factor of up to 100, which could be attributed to an over-estimated diffusivity in SiC by about 40% on average. The release of strontium from intact particles is also over-predicted by PARFUME, which also points towards an over-estimated diffusivity of strontium in either SiC or UCO, or possibly both. The measured strontium fractional release from intact particles varied considerably from compact to compact, making it difficult to assess the effective over-estimation of the diffusivities. Moreover, the release of strontium from particles with failed SiC is difficult to observe experimentally due to the release from intact particles, preventing any conclusions to be made on the accuracy or validity of the PARFUME predictions and the modeled diffusivity of strontium in UCO.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Virtual Engineering Software Framework for Integrated Biomass Conversion Modeling

This presentation covers the design and implementation of a software tool to systematically connect computational models of unit operations to simulate an integrated process of low-temperature conversion of biomass to fuel. This virtual engineering (VE) software was designed with the overarching goal of connecting unit models written in various programming languages and requiring different computational resources within a single, flexible framework. The models and features currently considered for the VE library include mechanistic models for pretreatment, enzymatic hydrolysis, and aerobic bioreaction; high-fidelity computational fluid dynamics (CFD) simulations for enzymatic hydrolysis and aerobic bioreaction; and the capability to perform techno-economic analyses (TEA) using Aspen Plus, a commercial software package. The CFD models require access to high-performance computing (HPC) resources, so in addition to handling multiple programming languages and interfaces, the VE software must also be capable of interacting with an HPC scheduler to submit, run, and post-process jobs. Using the Python programming language, a new VE software package has been developed that contains functionality to manage the input-output communication between various unit models, schedule simulations to run on NREL's HPC and analyze those results, and interface with existing TEA software workflows. A Jupyter-notebook GUI was also created to solicit user input and provide documentation. In cases where multiple models for a particular unit-operation exist, selection between models is accomplished through a simple checkbox, with the appropriate inputs and outputs being parsed and converted seamlessly in the background. Each operation makes use of a different programming language, but the flow of information from pretreatment to enzymatic hydrolysis to bioreaction is managed with an intuitive, centralized file-communication strategy. In this talk, the programming approach and implementation details of the notebook are presented for multiple possibilities of the conversion process, including a demonstration of the ability to manage HPC resources. Additionally, an example of a sensitivity study of treatment parameters governing the overall conversion outcome is shown which highlights the ease of defining new problems using the VE Notebook workflow and leads into a discussion of ongoing work to enable outer-loop optimization studies.

biofuel↗
DOE OSTI2014

Retrofit California: Better Buildings Program Overview

Energy efficiency retrofits (also called upgrades) are widely recognized as a critical component to achieving energy savings in the building sector to help lower greenhouse gas (GHG) emissions. To date, however, upgrades have accounted for only a small percentage of aggregate energy savings in building stock, both in California and nationally. Although the measures and technologies to retrofit a building to become energy efficient are readily deployed, establishing this model as a standard practice remains elusive. Retrofit California sought to develop and test new program models to increase participation in the energy upgrade market in California. The Program encompassed 24 pilot projects, conducted between 2010 and mid-2013 and funded through a $30 million American Recovery and Reinvestment Act (ARRA) grant from the U.S. Department of Energy’s (DOE) Better Buildings Neighborhood Program (BBNP). The broad scope of the Program can be seen in the involvement of the following regionally based Grant Partners: Los Angeles County (as prime grantee); Association of Bay Area Governments (ABAG), consisting of: StopWaste.org for Alameda County, Regional Climate Protection Authority (RCPA) for Sonoma County, SF Environment for the City and County of San Francisco, and City of San Jose; California Center for Sustainable Energy (CCSE) for the San Diego region; Sacramento Municipal Utilities District (SMUD). Within these jurisdictions, nine different types of pilots were tested with the common goal of identifying, informing, and educating the people most likely to undertake energy upgrades (both homeowners and contractors), and to provide them with incentives and resources to facilitate the process. Despite its limited duration, Retrofit California undoubtedly succeeded in increasing awareness and education among home and property owners, as well as contractors, realtors, and community leaders. However, program results indicate that a longer timeframe will be needed to transform the market and establish energy retrofits as the new paradigm. Innovations such as Flex Path, which came about because of barriers encountered during the Program, have already shown promise and are enabling increased participation. Together, the pilots represent an unprecedented effort to identify and address market barriers to energy efficiency upgrades and to provide lessons learned to shape future program planning and implementation. The statistics reflects the scope of the marketing and outreach campaigns, which tested a variety of approaches to increase understanding of the benefits of energy upgrades to drive participation in the Program. More traditional methods such as TV and radio advertisements were complimented by innovative community based social marketing campaigns that sought to leverage the trusted status of neighborhood organizations and leaders in order to motivate their constituents to undertake retrofits. The remainder of this report provides an overview of Retrofit California including brief summaries of the pilots’ main components and highlights, followed by the major findings or takeaway lessons from the approaches that were tested. Eleven of the pilots will be continued, with modifications, under the ratepayer-funded Regional Energy Networks. Involvement in the RENS by many of the Retrofit California partners will ensure that early lessons learned are carried forward to guide future programs for energy upgrades in California.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A parametric SPICE model for the simulation of spark gap switches

The use of SPICE-based software for the simulation of pulsed power systems—even large complex systems—has become commonplace in the pulsed power community. This is in contrast to earlier work in the field that relied on specially developed simulation codes such as Sandia’s Screamer or the Navy Research Lab’s Bertha, which natively incorporated models for common pulsed power components such as spark gap switches. Unlike these programs, SPICE programs provide a simple and familiar user interface and wide availability. However, SPICE programs do not include realistic models for key pulsed power circuit devices—including the spark gap switch. While simple switch models do exist in SPICE programs, these can only crudely approximate the behavior of a spark gap. This effort focuses on developing an SPICE circuit model for a gas-filled spark gap switch that is physically realistic while being simple enough to permit simulations to run in reasonable times on typical personal computers. Detailed information is provided for implementation in two common versions of SPICE: LTspice and Orcad PSPICE. Adaptation to other SPICE programs is possible with minimal modification. The model is intended as a design tool that uses physical parameters as inputs to connect it directly to the development of useable pulsed power systems. Data collected from the operation of a high-pressure pulsed-charged switch and a complete 12-stage Marx generator have been used to demonstrate the implementation and accuracy of the model over a wide range of parameters.

Pouncey, J. Cameron (ORCID:0000000153500816)↗
DOE OSTI2013

Microgrid Reliability Modeling and Battery Scheduling Using Stochastic Linear Programming

This paper describes the introduction of stochastic linear programming into Operations DER-CAM, a tool used to obtain optimal operating schedules for a given microgrid under local economic and environmental conditions. This application follows previous work on optimal scheduling of a lithium-iron-phosphate battery given the output uncertainty of a 1 MW molten carbonate fuel cell. Both are in the Santa Rita Jail microgrid, located in Dublin, California. This fuel cell has proven unreliable, partially justifying the consideration of storage options. Several stochastic DER-CAM runs are executed to compare different scenarios to values obtained by a deterministic approach. Results indicate that using a stochastic approach provides a conservative yet more lucrative battery schedule. Lower expected energy bills result, given fuel cell outages, in potential savings exceeding 6percent.

25 ENERGY STORAGE↗
DOE OSTI2012

A Variable Grid FDM Technique for Treating Solid-Liquid and Solid-Air Boundaries in Wave Propagation Modeling of Elastic Waves. Task 2, Computer Program

In Task1 we explained the layout of the staggered grid adopted in the UL0_2.4 a finite difference computer program developed by Pitarka (1996,1999). The objective of the second task is to modify the UL0_2.4 program in order to extend its application to computing elastic wave propagation in heterogeneous structures with irregular surface topography and solid-liquid boundaries. The new program UL0_2.4W preserves the structure and variable-grid finite-difference technique used in the original computer program. The list of computer programs for running the FD code, and programs for post processing the output data is given in the Appendix.

58 GEOSCIENCES↗
DOE OSTI2014

Algorithms for Mathematical Programming with Emphasis on Bi-level Models (Final Scientific/Technical Report)

The research supported by this grant was focused primarily on first-order methods for solving large scale and structured convex optimization problems and convex relaxations of nonconvex problems. These include optimal gradient methods, operator and variable splitting methods, alternating direction augmented Lagrangian methods, and block coordinate descent methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Completion of Transport Property Measurements on Multiple Actinide Fluoride Mixtures

One of the missions of the US Department of Energy’s Office of Nuclear Energy (DOE-NE) Molten Salt Reactor (MSR) Campaign under the Advanced Reactor Technology program has been to experimentally measure thermophysical properties of MSR-relevent salt systems, with the intent of supporting the development of the Molten Salt Thermal Properties Database (MSTDB). This database is jointly funded by the DOE-NE Nuclear Energy Advanced Modeling and Simulation Program and the MSR Campaign. Multiple DOE national laboratories, including Oak Ridge National Laboratory (ORNL), have been conducting measurements of thermophysical properties to support MSTDB development and provide MSR developers with access to new data that has been measured using modern methodologies and more advanced sample characterization techniques. These data may either fill gaps in the database or provide updated higher quality data to replace legacy data. Researchers at ORNL have recognized significant gaps in the transport property data of actinide-bearing fluoride salt systems of MSR industry interest. Moreover, for the data present in MSTDB in this category, the uncertainty margins are generally high, leading to questionability in our current understanding of the thermophysical characterization of actinide fluoride mixtures. As such, the focus of this study has been to generate new transport property data of actinide fluoride mixtures that are of immediate interest to MSR developers. Specifically, the mixtures NaF-UF 4 (78 - 22 mol%) and NaF-KF-UF 4 (57-16.04-26.91 mol%) have been studied—NaF-UF 4 for thermal conductivity and viscosity and NaF-KF-UF 4 for viscosity. Thermal conductivity measurements have been conducted with a variable gap apparatus, whereas viscosity has been measured with a rolling ball viscometer. Methodological and calibration details are provided for both measurement processes, along with measurement system updates that have enabled easier manufacturing of components and fewer challenges associated with conducting the measurements themselves. The resultant data collected for NaF-UF 4 (78–22 mol%) and NaF-KF-UF 4 (57-16.04-26.91 mol%) have been compared with relevant mixture data within the thermophysical arm of the MSTDB (MSTDB-TP).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

The North American Carbon Program Multi-scale Synthesis and Terrestrial Model Intercomparison Project – Part 2: Environmental driver data

Ecosystems are important and dynamic components of the global carbon cycle, and terrestrial biospheric models (TBMs) are crucial tools in further understanding of how terrestrial carbon is stored and exchanged with the atmosphere across a variety of spatial and temporal scales. Improving TBM skills, and quantifying and reducing their estimation uncertainties, pose significant challenges. The Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP) is a formal multi-scale and multi-model intercomparison effort set up to tackle these challenges. The MsTMIP protocol prescribes standardized environmental driver data that are shared among model teams to facilitate model model and model observation comparisons. In this article, we describe the global and North American environmental driver data sets prepared for the MsTMIP activity to both support their use in MsTMIP and make these data, along with the processes used in selecting/processing these data, accessible to a broader audience. Based on project needs and lessons learned from past model intercomparison activities, we compiled climate, atmospheric CO 2 concentrations, nitrogen deposition, land use and land cover change (LULCC), C3 / C4 grasses fractions, major crops, phenology and soil data into a standard format for global (0.5⁰ x 0.5⁰ resolution) and regional (North American: 0.25⁰ x 0.25⁰ resolution) simulations. In order to meet the needs of MsTMIP, improvements were made to several of the original environmental data sets, by improving the quality, and/or changing their spatial and temporal coverage, and resolution. The resulting standardized model driver data sets are being used by over 20 different models participating in MsTMIP. Lastly, the data are archived at the Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC, http://daac.ornl.gov) to provide long-term data management and distribution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

LLM Benchmarking with LLaMA2: Evaluating Code Development Performance Across Multiple Programming Languages

The rapid evolution of large language models (LLMs) has opened new possibilities for automating various tasks in software development. This paper evaluates the capabilities of the LLaMA 2-70B model in automating these tasks for scientific applications written in commonly used programming languages. Using representative test problems, we assess the model's capacity to generate code, documentation, and unit tests, as well as its ability to translate existing code between commonly used programming languages. Our comprehensive analysis evaluates the compilation, runtime behavior, and correctness of the generated and translated code. Additionally, we assess the quality of automatically generated code, documentation, and unit tests. Here, our results indicate that while LLaMA 2-70B frequently generates syntactically correct and functional code for simpler numerical tasks, it encounters substantial difficulties with more complex, parallelized, or distributed computations, requiring considerable manual corrections. We identify key limitations and suggest areas for future improvements to better leverage AI-driven automation in scientific computing workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Evaluation of Mechanistic and Empirical Models against Existing FFRD and LOCA Experimental Databases

The desire of the nuclear industry to improve the economics of existing nuclear power plants has necessitated research into the potential of a phenomenon known as fuel fragmentation, relocation, and dispersal (FFRD). This phenomenon is possible during a loss-of-coolant accident (LOCA) at relatively high burnup. The Nuclear Energy Advanced Modeling and Simulation program has been developing simulation capabilities for FFRD and LOCA in the BISON fuel performance code for multiple years. This year, the effort has been focused on evaluating new lower length scale informed pulverization thresholds as well as updating and adding new empirical models for various phenomena. Models added or updated this year include a preliminary transient fission gas release model, new high-temperature Zircaloy creep models, a Zircaloy rupture opening area model, and a temperature-dependent emissivity during radiation from the fuel rod to the surrounding atmosphere. The models are verified through implementation tests to demonstrate code correctness after addition to BISON. The models are then assessed against a subset of the existing BISON validation suite for LOCA and FFRD cases. Two new cases, Studsvik Rods 192 and 193, have been added. The results indicate that the inclusion of a bubble pressure evolution model in the bubbles in the high-burnup structure has the largest impact compared to the 3D fracture criterion on reducing the calculated amount of pulverized fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Brickworx builds recurrent RNA and DNA structural motifs into medium- and low-resolution electron-density maps

A computer program that builds crystal structure models of nucleic acid molecules is presented. Brickworx is a computer program that builds crystal structure models of nucleic acid molecules using recurrent motifs including double-stranded helices. In a first step, the program searches for electron-density peaks that may correspond to phosphate groups; it may also take into account phosphate-group positions provided by the user. Subsequently, comparing the three-dimensional patterns of the P atoms with a database of nucleic acid fragments, it finds the matching positions of the double-stranded helical motifs (A-RNA or B-DNA) in the unit cell. If the target structure is RNA, the helical fragments are further extended with recurrent RNA motifs from a fragment library that contains single-stranded segments. Finally, the matched motifs are merged and refined in real space to find the most likely conformations, including a fit of the sequence to the electron-density map. The Brickworx program is available for download and as a web server at http://iimcb.genesilico.pl/brickworx.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗