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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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DOE OSTI2020

First-principles Modeling and Design of Solid-State Interfaces for the Protection and Use of Lithium Metal Anodes

Li-ion batteries are one of the most advanced energy storage technologies in use today. Li-ion batteries are used in a multitude of applications ranging from consumer electronics, medical devices, sensors and grid storage. However, improving the capacity and energy density delivered by current Li-ion technology requires advanced materials research into novel chemical systems. In this project we have focused particularly in the use of solid-state electrolytes with lithium metal electrodes. Research into all solid-state batteries (ASSB) with Li metal electrodes has significantly expanded in recent years, however most studies reported experimental findings, which left substantial room for theoretical and modeling work as a tool to understand and determine design principles allowing reliable and safe use of ASSBs with Li metal. Among the remaining obstacles preventing reliable use of ASSBs with a Li metal electrode, the stability of the interface between the solid electrolyte and Li metal, and the propagation/dendrite formation of Li metal and resulting mechanical degradation of the electrolyte are key phenomenon that are yet to be fully understood. In the current project we have addressed these two coupled phenomena using first principles calculations and mesoscale continuum modeling. We have obtained chemical and electrochemical stability windows for several solid electrolyte materials. Additionally, from mathematical and numerical modeling of Li protrusion and dendrite initiation during plating and stripping we have determined design criteria in terms of chemical, electrochemical, and mechanical properties and operating conditions for which stable deposition can occur. We also considered the effects of mixed electronic-ionic conduction in solid electrolytes, which has more recently been suggested as another important mechanism involved in ASSB failure. Throughout our work we have successfully addressed important questions necessary for the use of ASSB’s. We have determined guiding principles for materials properties and operating conditions necessary to operate ASSB’s. And have proposed novel solid electrolyte materials with predicted chemical stability an ionic conductivity. Although this represents significant progress in our understanding, open questions remain in order to fully develop reliable and safely operate ASSBs with Li metal. Future work, building on this project will require further experimental, theoretical and simulation efforts to address remaining questions.

25 ENERGY STORAGE↗

DOE OSTI2020

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Report on the LLNL Global Full-waveform Inversion Workflow and Progress

LLNL has developed the SPiRaL global seismic tomography model based upon millions of body wave travel times and surface wave dispersion curves in the period range of 25-200 seconds (Simmons et al., 2021). The motivation to construct the SPiRaL model (which stands for S-, P-, Rayleigh, and Love waves) is based upon the guidance provided by a 3-D model workshop held in Berkeley in 2007 and documented in a paper by Zucca et al. (2009). It was concluded in Zucca et al. (2009) that a “practical and obtainable” model is one that predicts body wave travel times for event location while also predicting surface wave velocities for moment tensor estimation. We have largely followed that guidance which has led to the construction of SPiRaL. Looking forward, we now seek to improve the global model through full waveform inversion (FWI). This necessitates the development/customization of an efficient and flexible modeling workflow to automate the process using LLNL’s supercomputing platforms. This report briefly outlines the work that being performed at LLNL to develop the necessary tools and framework to update the SPiRaL global model with full waveform information.

58 GEOSCIENCES↗

DOE OSTI2023

Magnetic imaging of topological phases of matter (Final Report)

This project presents a detailed understanding of the local electronic transport in two different types of conductors. The experimental tools are a combination of local magnetic probes and electronic transport measurements. The first set of samples were superconducting microstructures that exhibited unusual transport behavior. Magnetic imaging revealed the presence of a strain field in the microstructures, which spatially modulated the superconducting properties. This strain field can be controlled through a variety of design parameters opening opportunities for a broad range of quantum materials including topological phases of matter. The second set of samples was fabricated from Cr-doped (Bi,Sb) 2 Te 3 heterostructures that exhibited the quantum anomalous Hall effect (QAHE). Magnetic imaging visualized the current flow in these devices, while simultaneous transport measurements verified that the devices exhibit the QAHE. Surprisingly, the current flowed in the interior of the sample even when exhibiting a high level of quantization.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Advancing Energy Efficiency Through Workforce Training

This Final Technical Report summarizes the work done on to develop and implement the Energy Basics Training Tool with industry partners and the Pacific Northwest National Laboratory. This project leveraged existing infrastructure and content developed by DOE in the Building America Solution Center (BASC) and Building Science Education Solution Center (BSESC) to design model content sets for use in entry-level construction programs at the high school certificate, boot camp, and other entry level training programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Ontario International Airport Fleet Electrification Blueprint: Zero-Emission Vehicle Technology Assessment for Energy Optimization [Slides]

Ontario International Airport Authority (OIAA)'s Electric Vehicle (EV) Blueprint project presentation focuses on the possibilities for fleet electrification, including medium heavy duty charging and hydrogen refueling and their associated planning, infrastructure, operation, and maintenance options. This report includes detailed list of available electric ground support equipment (GSE), description of NREL tools for EV infrastructure design and optimization, and analyses of the current fleet and the potential grid impacts of electrification. Key recommendations are made in regard to simulation-based and in-depth system analyses to identify optimal charging infrastructure and long-term grid stability, and to ensure that the selected station architecture will provide enough space and capacity for future expansion and resiliency.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2023

User Guide to the Facility Cybersecurity Framework Internet of Things (IoT) Self-Assessment

The FEMP Facility Cybersecurity Framework (FCF) Internet of Things (IoT) Self-Assessment is a comprehensive tool aimed at illuminating the foggy domains of IoT and Industrial Internet of Things (IIoT) security. The assessment was developed using insights from recognized standards and guidelines to identify, address, and mitigate the challenges posed by the massive surge of interconnected devices. The FCF IoT Self-Assessment was created using the knowledge from established National Institute of Standards and Technology (NIST) publications such as NIST SP 800-53, NIST SP 800-213, and NIST Cybersecurity Framework (CSF). Additionally, integrating NIST SP 800-213A IoT Device Cybersecurity Guidance for the Federal Government ensures federal agencies are equipped with specific IoT security insights. This user guide has been developed to facilitate a thorough understanding of the tool. As users delve into the assessment, the guide offers a clear navigation walkthrough, report generation, and interpretation of the report.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

JCZ3: An Equation of State Based on the Exponential-Six Intermolecular Potential – Update: Formulation

This report presents a comprehensive analysis of the JCZ3 equation of state (EOS) as implemented in the TIGER code, focusing on its thermodynamic framework, mathematical formulations, and implications for modeling gas phase behavior under varying conditions. Overall, the report affirms the TIGER code's foundational robustness and its potential as a valuable tool for simulating high-pressure, high-temperature gas mixtures, while also highlighting areas for further refinement and validation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

An Overview of Manufacturing Controls for Production of High-Consequence, Single-Use Systems

Extended Testing (Crowder, et al. (2025) ) is a reliability demonstration technique that can be used to dramatically reduce sample size requirements. Manufacturing controls are needed to supplement extended testing by identifying production issues that a reduced sample sizes might overlook, especially built-in, or latent, manufacturing defects. This report focuses on some of the most commonly used, yet most impactful, manufacturing control tools that are used to limit production-related defects and efficiently screen any remaining defects at final inspection. These tools include statistical process control (SPC), acceptance sampling, environmental stress screening (HASS and ESS), and mistake proofing. The goal is to minimize the probability that built-in defects ever reach the customer. In terms of nuclear weapons (NW), the goal is to prevent defective units from ever entering the nation’s NW stockpile. Examples of each of the techniques are illustrated with case studies.

42 ENGINEERING↗

DOE OSTI2026

EVs-at-RISC: A Secure and Resilient Interoperable SCM Control System Architecture for Electric Vehicle’s-at-Scale (Final Technical Report)

The EVs-at-RISC project was a five-year research, development, and demonstration initiative to create foundational tools for utility-scale fleet aggregation and Smart Charge Management (SCM) of Electric Vehicles (EV), Electric Vehicle Charging Infrastructure (EVCI), and related Distributed Energy Resources (DER). Rather than seeking to develop and demonstrate highly perfected SCM algorithms and control strategies, this project instead focused on creating foundational software solutions that enable unprecedented digital interoperability across the communications technologies and vendor platforms used to manage EV , EVCI, and DER, as well as existing energy management infrastructure operated by utilities, grid operators, and aggregators. This project then extends these novel interoperability capabilities to develop and deploy powerful middleware abstractions across grid edge networks and EVCI/DER fleet aggregations incorporating modern software tools and best practices, such as CI/CD, to bring the immense capabilities of infrastructure-as-code and policy-as-code to modern grid edge network environments. This addresses the foremost systemic issues preventing realization of any net operational benefits from scaled deployment of behind-the-meter EV, EVCI, and DER assets in electric power grids and markets today. The results of this approach and project unlock massive potential for new SCM capabilities to be easily prototyped, evaluated, and deployed at-scale within the existing grid edge network infrastructure and EVCI/DER technology ecosystem. The EVs-at-RISC project achieves this by extending Open Field Message Bus (OpenFMB), a conceptual model for digital interoperability and distributed intelligence in traditional front-of-meter utility SCADA networks, validating our hypothesis that OpenFMB could be similarly used to solve systemic digital interoperability issues in behind-the-meter environments and unlock real-world utility-scale SCM capabilities without requiring any new proprietary vendor solutions or significant infrastructure reconfiguration.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Added value for integrated marine energy data systems

Launched in 2019, the Portal and Repository for Information on Marine Renewable Energy (PRIMRE) provides centralized access, standardization, community building, and integration of United States (U.S.) databases, tools and codes, and other resources that cover a range of marine energy information. The PRIMRE universe contains a series of Knowledge Hubs that represent data and information on testing of marine energy devices (MHKDR); environmental effects (Tethys); engineering and technical papers (Tethys Engineering); descriptions of marine energy companies and technologies (Marine Energy Projects Database); codes and models (Marine Energy Software); and guidance on testing and measurements (Telesto). Content is added to PRIMRE by applying a set of Guidelines and Best Practices (PRIMRE Guidelines). An aggregate search across the PRIMRE site enables users to find data and information from all the PRIMRE Knowledge Hubs simultaneously, using a single entry-point (PRIMRE Search). In addition to providing access to a range of data and information on marine energy development, testing, and effects, PRIMRE allows for the development of value added products and processes that will help move the marine energy industry forward. The PRIMRE team has recently launched two key initiatives in the U.S.—Signature Projects and Lessons Learned. Outputs and outcomes from these two initiatives will be highlighted in this paper. The Signature Projects initiative is intended to bring focus to a selection of ongoing and completed marine energy projects funded by the U.S. Department of Energy’s Water Power Technologies Office (WPTO), and to inform the marine energy community of what investigations have been undertaken, what tools are available, and where gaps in information persist. Each Signature Project tags papers, reports, and data from large marine energy research projects, providing easy access and attention to all the output and associated products from each project. The Lessons Learned initiative is intended to ensure that hard-won achievements are recognized and available for those who come later, that missteps and unfortunate outcomes can be prevented in future, and that efficiencies and effective shortcuts can be publicized and used as the marine energy industry moves forward. This initiative builds off the Knowledge Hubs and reaches out to members of the marine energy community, particularly technology developers and researchers, to integrate experience in the development, deployment, assessment, success, and challenges while creating this new industry and field of study.

Copping, Andrea E.↗

DOE OSTI2021

Added value for integrated marine energy data systems

Copping, Andrea E.↗

DOE OSTI2021

Added Value for Integrated Marine Energy Data Systems (February 2021)

Launched in 2019, the Portal and Repository for Information on Marine Renewable Energy (PRIMRE) provides centralized access, standardization, community building, and integration of United States (U.S.) databases, tools and codes, and other resources that cover a range of marine energy information. The PRIMRE universe contains a series of Knowledge Hubs that represent data and information on testing of marine energy devices (MHKDR); environmental effects (Tethys); engineering and technical papers (Tethys Engineering); descriptions of marine energy companies and technologies (Marine Energy Projects Database); codes and models (Marine Energy Software); and guidance on testing and measurements (Telesto). Content is added to PRIMRE by applying a set of Guidelines and Best Practices (PRIMRE Guidelines). An aggregate search across the PRIMRE site enables users to find data and information from all the PRIMRE Knowledge Hubs simultaneously, using a single entry-point (PRIMRE Search). In addition to providing access to a range of data and information on marine energy development, testing, and effects, PRIMRE allows for the development of valueadded products and processes that will help move the marine energy industry forward. The PRIMRE team has recently launched two key initiatives in the U.S.-Signature Projects and Lessons Learned. Outputs and outcomes from these two initiatives will be highlighted in this paper. The Signature Projects initiative is intended to bring focus to a selection of ongoing and completed marine energy projects funded by the U.S. Department of Energy's Water Power Technologies Office (WPTO), and to inform the marine energy community of what investigations have been undertaken, what tools are available, and where gaps in information persist. Each Signature Project tags papers, reports, and data from large marine energy research projects, providing easy access and attention to all the output and associated products from each project. The Lessons Learned initiative is intended to ensure that hard-won achievements are recognized and available for those who come later, that missteps and unfortunate outcomes can be prevented in future, and that efficiencies and effective shortcuts can be publicized and used as the marine energy industry moves forward. This initiative builds off the Knowledge Hubs and reaches out to members of the marine energy community, particularly technology developers and researchers, to integrate experience in the development, deployment, assessment, success, challenges while creating this new industry and field of study.

data sharing↗

DOE OSTI2022

FY22 Progress on Computational Modeling of the Water-Based NSTF

This report summarizes the system-level modeling effort by Argonne National Laboratory (Argonne) of the Natural convection Shutdown heat removal Test Facility (NSTF) in FY22. As an extension of the effort from FY21, this year’s work focuses primarily on the two-phase modeling of the NSTF using RELAP5-3D, particularly with the inclusion of the cavity model. The results from simulations were used to compare against experimental data for benchmarking purposes of the RELAP5 deck. Additionally, RELAP5 was used as a predictive tool to guide planned test operations and identify expected system behaviors. In the first part of this report, details are provided of the cavity omitted model where heat flux is applied directly as a boundary condition to the risers. The general trend predicted by the RELAP5 model matches that from the experimental data when a single-phase natural circulation flow is first established, followed by an oscillatory two-phase period and finally a stable two-phase flow. However, the onset of oscillations is predicted early by the model due to the smaller thermal mixing region in the tank. However, by expanding the simulated thermal mixing region in the tank, the onset of oscillations predicted by the model is able to match that from the experiment. These oscillations where studied in depth and are deduced to be flashing-induced instability. The model was then modified to simulate an accident scenario case where a representative heat load based on the full-scale Framatome’s 625 MW t SC-HTGR was applied directly to the riser channels. The simulated initial and boundary conditions were identical to those performed experimentally, facilitating direct comparisons between the predicted and experimental results. It was determined that the results showed some discrepancies remain, likely due to the overprediction of vapor generation rate by the computer model. In the second part of this report, the cavity model is re-introduced where it is observed that the RELAP5 prediction is now able to capture the major trends of the observed flow commonly observed during two-phase conditions. However, the onset of oscillations is once again predicted early by the model, possibly caused by the underprediction of heat loss from the heater and cavity. This is likely due to the omission of support structures in the cavity that can act as additional pathways for heat to escape to the environment. To overcome the underprediction of heat loss, part of the insulation surrounding the cavity side panels and the back of the heaters are removed to allow heat to escape directly to the environment, which then improves the RELAP5 prediction. Parametric studies are also performed to investigate the effects of heater power, tank inventory level, and tank gas space pressure on flow behaviors, also in direct comparison to conditions tested experimentally. User option-61 in the RELAP5-3D input deck, which changes the heat transfer coefficient correlations used for calculating the vapor generation, is also investigated where it is found that by enabling the option, the overall duration of oscillations is increased and matches that from the experiment better. The RELAP5 model is further benchmarked with a header inlet- throttling case where it is observed that the prediction from the model fails to capture some major features observed in the experiment. By using a modified loss coefficient curve for the valve, the accuracy of the prediction is improved where most of the major features observed in the experiment are predicted by the model. Lastly, the model is benchmarked with an inventory depletion scenario where it is observed that despite the modeling limitation of RELAP5, the prediction shows good agreement with the experimental data where major trends and features are captured by the model. Future work will see continued development of the current RELAP5-3D input deck of the NSTF to both improve the accuracy of the model’s predictive capability and continuing serving the experimental program. The mutually beneficial relationship between analysis and experimental efforts has become integral to the parent NSTF program, and the greater objective to fully understand and accurately predict the heat removal performance of a full scale RCCS concept.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Regional Oscillation Source Localization: Implementation in the ESAMS Tool

In recent years, utilities have made great strides in the use of high-speed wide-area measurements collected from within their footprints. However, it is increasingly clear that analyses at wider scales are needed. On January 11, 2019 an oscillation with significant amplitude observable across the Eastern Interconnection persisted for approximately 18 minutes. The generator responsible for the oscillation was only identified after it tripped itself offline. This event, along with several other similar events, demonstrated the need for increased coordination among utilities to effectively mitigate system-wide oscillations and avoid unnecessary or detrimental operator actions. In response to this need, the Eastern Interconnection Situational Awareness Monitoring System (ESAMS) was upgraded to allow the region where an oscillation is originating to be identified. This report documents the algorithms developed for this task and describes how they were integrated into the ESAMS tool. Results from simulation- and measurement-based tests demonstrate the reliability of the approaches.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

FARM supervisory capabilities for thermal energy storage

The FARM (Feasible Actuator Range Modifier) module is a component of the RAVEN-based FORCE framework for the analysis of Integrated Energy Systems (IES). FARM aids HERON in the solution of the power dispatch problem by evaluating feasible set-point signals to be issued to the control systems of the different IES unit components. Set-points need to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). To enforce all these limits, a two-stage approach is adopted. First, the power dispatcher algorithm in HERON module estimates set-points that meet the constraints on the production variables, e.g., power levels and power ramp rate limits. These constraints are called explicit constraints. Then, if necessary, FARM adjusts these set-points to ensure the respect of the limits on the process variables of interest, given the knowledge of the system dynamics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). In this report, an overview of the major capabilities of the latest release of FARM is provided, along with a summary of the tool demonstration campaign conducted at the Dynamic Energy Technology and Integration Laboratory (DETAIL) facility. These results assess the performance of the control system architecture embedding FARM both as a Validator of the HERON power dispatcher and as a real time Supervisory control scheme. Additionally, the report outlines the areas that FARM might benefit from, along with proposed solutions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Assimilating Scanning Radar Data into High-Resolution Models

This report documents the findings of a project aiming to improve the initial conditions of km-scale simulations of deep convective storms by assimilating cloud-scale weather radar observations. More accurate numerical analyses will increase the effectiveness of research efforts using LES cloud models as tool to better understand land-atmosphere coupling, boundary layer turbulence, and cloud processes, each used for model parameterization development. Work reported on herein includes: i) assessment of radar data sets for use in data assimilation (‘DA’) experiments, ii) quality control of the radar data set and format conversion to one acceptable to DA schemes utilized by the Weather Research and Forecasting (WRF) model, and iii) examination of the sensitivity of the numerical representation of cloud-scale wind and microphysical features to a variety of tunable DA parameters.

54 ENVIRONMENTAL SCIENCES↗