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DOE OSTI2026

AIF for Vis (Active Inference for simulating human interpretation of data visualization) [SWR-26-084]

AIF for Vis contains the Active Inference models and analysis scripts used to study a simple visualization-interpretation task: estimating the average value of two bars in a bar chart. The work is a proof of concept for translating hypothesized cognitive strategies into executable, inspectable process models. We implement two idealized strategies inspired by dual-process accounts of visualization-aided decision making: *Fast model: a compressed, heuristic strategy that estimates the visual midpoint of the two bars and maintains a single belief over their average. *Slow model: a sequential, analytic strategy that estimates the two bar heights separately and maintains them in working memory before computing an average. Both models use a common Active-Inference-inspired framework for sequential perception, belief updating, action selection, and reporting. Their different internal representations produce distinct predicted vulnerabilities: *the Fast model is more susceptible to tick-salience bias; *the Slow model is more susceptible to working-memory decay. The repository includes the model implementations, scripts used for the experiments reported in the paper, precomputed trial-level results, and plotting scripts.

Goldwyn, Harrison [National Laboratory of the Rock↗

DOE OSTI2024

MOOSE-Workbench integration and MOOSE meshing capability enhancements to facilitate inputs and outputs for multiphysics modeling

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source framework that supports many of the US Department of Energy’s (DOE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) technical areas (TA). These TAs develop and use NEAMS physics and coupling modules in multiple ways to enable the research and development of complex physics models. In addition to the MOOSE framework, the NEAMS Workbench user interface provides a common analysis environment with user-interaction accelerators that streamline the tasks of model creation, review, execution, and out put inspection. In FY 2024, objectives were realized in the MOOSE framework application development support and user-oriented improvements. Application development improvements support both developers and users with an expanded Reactor Module and Mesh System, stateful material property support for mortar contact, and customizable convergence criteria. Additionally, new user-oriented features were implemented in the MOOSE framework language server, including autocompletion snippets, definition from source and find reference navigations, and syntax overrides. Lastly, improvements were made to the input interpreter necessary to support the MOOSE language server and the NEAMS Workbench so that they can interact with syntactically incomplete user inputs. These improvements and more were intended to address stakeholder feedback and improve developer and user ability to conduct advanced nuclear energy modeling and simulation in support of DOE and industry needs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

MOOSE–Workbench Integration and MOOSE Meshing Capability Enhancements to Facilitate Inputs and Outputs for Multiphysics Modeling

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source framework that supports many of the US Department of Energy’s (DOE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) technical areas (TA). These TAs develop and use NEAMS physics and coupling modules in multiple ways to enable the research and development of complex physics models. In addition to the MOOSE framework, the NEAMS Workbench user interface provides a common analysis environment with user-interaction accelerators that streamline the tasks of model creation, review, execution, and output inspection. In FY 2024, objectives were realized in the MOOSE framework application development support and user-oriented improvements. Application development improvements support both developers and users with an expanded Reactor Module and Mesh System, stateful material property support for mortar contact, and customizable convergence criteria. Additionally, new user-oriented features were implemented in the MOOSE framework language server, including autocompletion snippets, definition from source and find reference navigations, and syntax overrides. Lastly, improvements were made to the input interpreter necessary to support the MOOSE language server and the NEAMS Workbench so that they can interact with syntactically incomplete user inputs. These improvements and more were intended to address stakeholder feedback and improve developer and user ability to conduct advanced nuclear energy modeling and simulation in support of DOE and industry needs.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Revisiting Theoretical Limits for One-Degree-of-Freedom Wave Energy Converters: Preprint

This work revisits the theoretical limits of one-degree of freedom wave energy converters (WECs). This paper considers the floating sphere used in the Ocean Energy Systems (OES) Task 10 Wave Energy Converter modeling and verification effort for analysis. Analytical equations are derived to determine bounds on the motion amplitude, time-averaged power, and power take-off (PTO) force. A unique result was found that shows the time-averaged power absorbed by a WEC can be defined solely by the inertial properties and the radiation hydrodynamic coefficients. In addition, a unique expression for the PTO force amplitude was derived which has provided upper and lower bounds when resistive control is used to maximize power generation. For complex conjugate control, this same expression can only provide a lower bound as there is theoretically no upper bound. These bounds are used to compare the performance of a floating sphere if it were to extract energy using surge or heave motion. The analysis shows that because of the differences in hydrodynamic coefficients of each oscillating mode there will be different frequency ranges that provide better power capture efficiency. The influence of a motion constraint on power absorption while also utilizing a nonideal power take-off is examined and found to reduce the losses associated with bidirectional energy flow. The expression to calculate the time-averaged power with a nonideal PTO is modified by the mechanical-to-electrical efficiency and the ratio of the PTO spring and damping coefficients. These were separated in the expression which allows for limits to be set on the possible values of PTO coefficients to ensure a net flow of power to the grid.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2020

Evaluation of Engineered Barrier Systems FY20 Report

This report describes research and development (R&D) activities conducted during fiscal year 2020 (FY20) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Energy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Generic Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc. The FY20 EBS activities involved not only modeling and analysis work, but experimental work as well. Despite delays to some planned activities due to COVID-19 precautions, progress was made during FY20 in multiple research areas and documented in this report as follows: (1) EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN, (2) preliminary sensitivity analysis for the FEBEX in-situ heater test, (3) cement-carbonate rock interaction under saturated conditions: from laboratory to modeling, (4) hydrothermal experiments, (5) progress on investigating the high temperature behavior of the uranyl-carbonate complexes, (6) in-situ and electrochemical work for model validation, (7) investigation of the impact of high temperature on EBS bentonite with THMC modeling, (8) sorption and diffusion experiments on bentonite, (9) chemical controls on montmorillonite structure and swelling pressure, (10) microscopic origins of coupled transport processes in bentonite, (11) understanding the THMC evolution of bentonite in FEBEX-DP—coupled THMC modeling, (12) modeling in support of HotBENT, an experiment studying the effects of high temperatures on clay buffers/near-field, and (13) high temperature heating and hydration column test on bentonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

A lightweight method for evaluating in situ workflow efficiency

Performance evaluation is crucial to understanding the behavior of scientific workflows. In this study, we target an emerging type of workflow, called in situ workflows. These workflows tightly couple components such as simulation and analysis to improve overall workflow performance. To understand the tradeoffs of various configurable parameters for coupling these heterogeneous tasks, namely simulation stride, and component placement, separately monitoring each component is insufficient to gain insights into the entire workflow behavior. Through an analysis of the state-of-the-art research, we propose a lightweight metric, derived from a defined in situ step, for assessing resource usage efficiency of an in situ workflow execution. By applying this metric to a synthetic workflow, which is parameterized to emulate behaviors of a molecular dynamics simulation, we explore two possible scenarios (Idle Simulation and Idle Analyzer) for the characterization of in situ workflow execution. In addition to preliminary results from a recently published study [11], we further exploit the proposed metric to evaluate a practical in situ workflow with a real molecular dynamics application, i.e., GROMACS. Here, experimental results show that the in transit placement (analytics on dedicated nodes) sustains a higher frequency for performing in situ analysis compared to the helper-core configuration (analytics co-allocated with simulation).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Gamma Spectrometry Code Rodeo for Uranium Enrichment—FY 2022 Report

In the first two quarters of FY22, data acquisition continued at ORNL and LLNL using uranium sources of known enrichments. This was an FY21 task which could not be completed in FY21 because of problems encountered with the ORNL M400 CZT in Q4 of FY21, and the subsequent repairs. The detector was received back from H3D in the first of September 2021 , and the measurements resumed . Measurements using the repaired detector were completed in Q1 of FY22. The spectra were distributed by ORNL to the analyzing labs. Analysis results were received in Q2 of FY2022. The results from the various codes were intercompared and an ANOVA analysis was performed. Random and systematic uncertainties were established for each code. The ANOVA results and discussions were included in a revised version of FY21Annual Report issued in March 2022. A paper was presented at the INMM 2022Annual Conference, with the analysis results from the various isotopic codes, and the ANOVA table with random and systematic uncertainties. The Project Work Plan (PWP) for FY22 included a task to perform field testing of the M400 CZT and the analysis codes using UF 6 cylinder measurements at the Framatome Fuel Fabrication Facility in Richland, WA. PNNL was the lead for the field testing task. PNNL drafted a Field Test Plan, and refined it based on comments received from the team. PNNL coordinated with Framatome facility, the logistics of carrying out the field testing . A collimator and shield made out of TFlex (tungsten impregnated polymer) was designed and professionally manufactured. The collimators were used in the field test measurements. The measurements at Framatome were completed on April 21, 2022. A total of 34 Type 30B cylinders were measured using three M400 detectors (PNNL, LLNL, and ORNL detectors). Measurements using M400 were taken at two locations on the side of each cylinder and from the end-on bottom location. Additionally, HPGe measurements were taken at the end-on location to establish ground truth. Cylinder wall thickness measurements were also made at all three locations. To gain a better understanding of the effect of background from surrounding cylinders, the same five cylinders measured individually in low background locations were measured again in the cylinder storage yards. Due to inclement weather, manufacturer delays, shipping delays, and equipment failure, the measurement campaign spanned twice as long compared to the original timeline. Gamma-ray spectra from M400 and HPGe detectors, along with the cylinder data and photographs were organized and shared with the collaborators for further analysis. Spectra were analyzed by the participating laboratories. FY22 PWP also consists of tasks related to plutonium source measurements, adapting the codes to analyze plutonium spectra, and inter-comparison of the results from various codes. Plutonium spectra are being acquired at LANL, ORNL, and LLNL. LANL, SNL and LLNL are in the process of modifying FRAM, GADRAS, and CZTU, respectively. The plutonium related tasks will be completed in Q2 of FY23.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Application of a deep learning semantic segmentation model to helium bubbles and voids in nuclear materials

Imaging nanoscale radiation-induced defects using the transmission electron microscope (TEM) is a key factor in the successful implementation of materials for nuclear energy structural applications. Analyzing each defect in a TEM micrograph is currently a manual task. To identify the defects in a single image can take anywhere from 15 min to an hour and a project can require the analysis of anywhere from tens to ≥ 100 images. Here, we use artificial intelligence (AI) models to automate this task. For simplification, we evaluated images with only a single type of defect; helium bubbles. Additionally, we performed semantic segmentation of these helium bubble defects in electron microscopy images of irradiated FeCrAl alloys using a deep learning DefectSegNet model. This model, which was previously used to classify crystal defects, is inspired by the classic DenseNet and U-Net image segmentation models. It claims high spatial resolution, but has poor performance at object boundaries. Our paper improves the DefectSegNet model’s application by adding two new features. First, the DefectSegNet model is applied not only to perform calculation pixel-wise but also object (or feature) wise. Because object-wise metrics are directly relevant to our final goal of detecting bubbles, whereas pixel-wise classification is only an intermediate step, it is an important part of our study. Second, a distance map loss (DML) function has been added to increase its performance at object boundaries. It is crucial to accurately represent defects boundaries, especially bubbles, in order to track the bubble-induced swelling caused by irradiation. The boundary-focused DML function is also compared to other loss functions like Cross-entropy, Weighted Binary Cross Entropy (WBCE), Dice and Intersection over Union (IOU). Finally, by incorporating new features, we found a marked improvement on segmentation quality and better shape preservation at the boundaries and areas of the bubbles.

42 ENGINEERING↗

DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Alexeev, Yuri↗

DOE OSTI2024

WETO Stack [SWR-24-81]

The WETO Stack software is a collection of data, data analysis scripts, and website content produced through the Holistic Modeling Project’s Portfolio Coordination task. The purpose of the software is to characterize the collection of wind energy software projects supported by the U.S. Department of Energy’s Wind Energy Technologies Office. The included data contains characteristics of the actively funded software projects, and the data analysis scripts provide insights into the breadth, depth, and maturity of the collection of software projects. The website content presents the results of the analyses as well as reports from workshops and other events. It can be viewed at https://nrel.github.io/WETOStack/index.html.

Mudafort, Rafael↗

DOE OSTI2024

Emergency Management of Tomorrow Research – Task 3B Research and Development Community Awareness: Eliciting Emergency Management Stakeholder Input

The Department of Homeland Security (DHS) Science and Technology Directorate (S&T) is partnering with Pacific Northwest National Laboratory (PNNL) to execute the Emergency Management (EM) of Tomorrow Research (EMOTR) program to identify current EM research, elicit capability needs from EM practitioners, and identify where technology, such as artificial intelligence (AI), may benefit the future of EM and emergency operations centers. This report details the methodology, analysis, and insights of interviews and focus groups conducted as part of the task to elicit stakeholder input.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Super resolution for root imaging

Premise High‐resolution cameras are very helpful for plant phenotyping as their images enable tasks such as target vs. background discrimination and the measurement and analysis of fine above‐ground plant attributes. However, the acquisition of high‐resolution images of plant roots is more challenging than above‐ground data collection. An effective super‐resolution (SR) algorithm is therefore needed for overcoming the resolution limitations of sensors, reducing storage space requirements, and boosting the performance of subsequent analyses. Methods We propose an SR framework for enhancing images of plant roots using convolutional neural networks. We compare three alternatives for training the SR model: (i) training with non‐plant‐root images, (ii) training with plant‐root images, and (iii) pretraining the model with non‐plant‐root images and fine‐tuning with plant‐root images. The architectures of the SR models were based on two state‐of‐the‐art deep learning approaches: a fast SR convolutional neural network and an SR generative adversarial network. Results In our experiments, we observed that the SR models improved the quality of low‐resolution images of plant roots in an unseen data set in terms of the signal‐to‐noise ratio. We used a collection of publicly available data sets to demonstrate that the SR models outperform the basic bicubic interpolation, even when trained with non‐root data sets. Discussion The incorporation of a deep learning–based SR model in the imaging process enhances the quality of low‐resolution images of plant roots. We demonstrate that SR preprocessing boosts the performance of a machine learning system trained to separate plant roots from their background. Our segmentation experiments also show that high performance on this task can be achieved independently of the signal‐to‐noise ratio. We therefore conclude that the quality of the image enhancement depends on the desired application.

Ruiz‐Munoz, Jose F.↗

DOE OSTI2024

SNL Human Reliability Analysis (Capstone Final Report)

Sandia National Laboratories (SNL) requested a measure of possible human error for each state verification method for a safety mechanism performed at partnering production agencies. A team of three human factors individuals were tasked with conducting observations during site visits of both production agencies in order to complete a Human Reliability Analysis (HRA). A HRA will be used because it provides both qualitative and quantitative reports of human error. This report is the first phase of that effort, which will describe the methods which occur at one of the production agencies.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Geothermal Reservoir Simulation Analysis in Support of Electricity Co-Production Feasibility Study at the Blackburn Oil Field, Nevada

Geothermal electricity co-production is a viable option for oil reservoirs producing large water cuts with elevated wellhead temperatures. Repurposing existing oil wells significantly reduces initial investment costs historically associated with geothermal resource utilization. The National Renewable Energy Laboratory (NREL), partnering with Gradient Geothermal, Inc. (formerly known as Transitional Energy) and Grant Canyon Oil and Gas, has been tasked to evaluate the feasibility of geothermal electricity co-production at the Blackburn Oil Field with Organic Rankine Cycle (ORC) generators. The Devonian steady-state reservoir has historically been producing high water cuts of 240 degrees F (115.6 degrees C) observed at the wellhead without documented pressure drawdown or thermal breakthrough. An estimated initial reservoir temperature of approx. 260 degrees F (126.7 degrees C) has been observed in the field and history-matched in a wellbore production analysis and reservoir simulation. Our objective was to develop a conceptual geological model of the subsurface, simulate a natural-state reservoir, model production scenarios, and complete a technical feasibility analysis to accomplish this task. Through extensive modeling and the use of available proprietary and public data, it was possible simulate three scenarios that indicated minimal thermal decline over the duration of a simulated ten-year production and re-injection scheme.

Blackburn Nevada↗

DOE OSTI2022

Energy-Storing Cryogenic Carbon Capture™ for Utility and Industrial-scale Processes (Final Report)

This project leverages work completed under funding from previous U.S. Department of Energy (DOE) projects and other sources of funding around the Cryogenic Carbon Capture Process™ (CCC). The purpose of this project is to further develop a perturbation of the CCC process that stores energy called the Cryogenic Carbon Capture™ Energy Storing (CCC-ES) process. The successful completion of the tasks in this project has prepared the CCC-ES process for scaling and developed initial plans and a feasibility analysis for an engineering-scale or small-commercial scale system that can store at least 10 MWh of energy. The specific areas of work in this project are: (1) Develop a conceptual, site-specific integrated process flow diagram: Sustainable Energy Solutions (SES) developed a conceptual, site-specific plan including a process flow diagram for integrating CCC-ES at a specific location. The proposed system was based on a typical engineering-scale CCC system designed to capture 30-50 metric tonnes of CO 2 per day (TPD), with modifications and additional changes and equipment put in place to add the energy storage element to the system. The 30-50 TPD scale corresponds to the required 10 MWh of stored energy. This task includes updating simulation software for transient analysis. SES also coordinated with the Jim Bridger Power Plant in Point of Rocks, Wyoming to get site-specific data. Using these data, SES completed site-specific preliminary process flow diagrams, estimated capital and operating costs for the CCC-ES system, and used the upgraded software package to estimate the primary figures of merit. (2) Complete a technoeconomic analysis (TEA): SES completed a full-scale TEA of the CCC-ES system to meet specific success criteria. This TEA used process information from the host site selected above. (3) Technology and data gap assessment for the CCC-ES process: As part of the technology gap assessment, SES performed an assessment of the best alternative energy storage solutions including figures of merit and operational strengths and weaknesses. SES then compared the proposed system with a discussion of how it addresses the weaknesses of alternative systems, showing for example a cost of stored energy at less than $50/MWh and with a roundtrip efficiency of greater than 95%. This assessment includes technical and other risk analyses and technology gaps with research and development needs to commercialize the process by 2030. Finally, work includes a commercialization roadmap/development pathway outlining the major milestones to move to a commercially operating CCC-ES system. (4) Phase II pre-FEED project plan: SES completed a project plan for the Phase II pre-FEED analysis using the same host site as in the Phase I conceptual study.

03 NATURAL GAS↗

DOE OSTI2024

Geothermal Reservoir Simulation Analysis in Support of Electricity Co-Production Feasibility Study at the Blackburn Oil Field, Nevada: Preprint

Geothermal electricity co-production is a viable option for oil reservoirs producing large water cuts with elevated wellhead-observed temperatures. Repurposing existing oil wells significantly reduces initial investment costs historically associated with geothermal resource utilization. The National Renewable Energy Laboratory (NREL), partnering with Gradient Geothermal, Inc. (formerly known as Transitional Energy) and Grant Canyon Oil and Gas, has been tasked to evaluate the feasibility of geothermal electricity co-production at the Blackburn Oil Field with Organic Rankine Cycle (ORC) generators. The Devonian steady-state reservoir has historically been producing high water cuts of 240 degrees F (115.6 degrees C) observed at the wellhead without documented pressure drawdown or thermal breakthrough. An estimated initial reservoir temperature of approx. 260degreesF (126.7 degrees C) has been observed in the field and history-matched in a wellbore production analysis and reservoir simulation. Our objective was to develop a conceptual geological model of the subsurface, simulate a natural-state reservoir, model production scenarios, and complete a technical feasibility analysis to accomplish this task. Through extensive modeling and the use of available proprietary and public data, it was possible simulate three scenarios that indicated minimal thermal decline over the duration of a simulated ten-year production and re-injection scheme.

Blackburn Nevada↗

DOE OSTI2021

Vibration of a cryomodule’s coupler during road transportation: Multibody analysis and experimental validation

The road transportation of critical components for cryogenic cryomodules is a challenging task. Indeed, the shipping and the handling of fundamental sub-assemblies can expose these components to harmful dynamic loads that can jeopardize their structural integrity. This article has the purpose of developing a finite element multibody model capable of assessing the acceleration on a test coupler for a cavity of the Single Spoke Resonator 1 subjected to a typical road transportation trip. A multibody model consisting of rigid bodies and finite element–imported flexible bodies has been created allowing a comparison of the simulated and experimental acceleration. Afterwards, an experimental on-road test, whose set-up is described in this article, has been carried out at Fermilab with instrumented components. Being able to effectively simulate and validate the dynamic effects on such sub-assemblies makes it possible, for the future, to simulate more complex structures subject to dynamic loadings, such as the entire cryomodules during shipping. Furthermore, the results from the simulations can be used to guide the design of new suspension systems suitable for the reduction mitigation of structural vibration during the road transportation of cryomodules.

42 ENGINEERING↗