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DOE OSTI2026

A dendritic strontium river isoscape for fisheries applications in the Sacramento River basin, California, USA

Objective Understanding the origins and movements of fish is fundamental to effective conservation and fisheries management. Strontium isotope ratios ( 87 Sr/ 86 Sr) in otoliths provide a powerful tracer of natal origin and migratory pathways. However, existing 87 Sr/ 86 Sr isoscapes for the Sacramento River basin, an ecosystem that supports ecologically and economically important salmon populations, rely on discrete classification approaches that overlook unsampled habitats and do not incorporate spatial uncertainty. Our objective was to develop a continuous, network-explicit 87 Sr/ 86 Sr isoscape with quantified uncertainty to fill in data gaps and enable probabilistic assignments of fish origin and movement. Methods We used river water 87 Sr/ 86 Sr data from 106 sites (1997–2021) to develop spatial stream network models that use dendritic connectivity and watershed characteristics (lithology, bedrock age, and land cover) to predict river water 87 Sr/ 86 Sr throughout the basin. Models were fitted using maximum and restricted likelihood and were evaluated via Akaike’s information criterion and leave-one-out cross validation. We produced both historical (pre-dam) and present-day (below-dam) isoscapes, delineated uncertainty-informed isotopic ranges using k -means clustering, and applied a proof-of-concept Bayesian assignment to estimate natal origins and early rearing habitats for two endangered winter-run Chinook Salmon Oncorhynchus tshawytscha. Results Cross validation indicated strong performance of the 87 Sr/ 86 Sr model (leave-one-out cross validation: R 2 = 0.91; root mean square error = 0.0005). Uncertainty-informed clustering identified 19 isotopic “suites” (reaches with indistinguishable 87 Sr/ 86 Sr values) in present-day anadromous habitats and 25 suites in the historical network. Example natal and early rearing assignments included predictions that challenged expectations for juvenile salmon migration based on predicted river 87 Sr/ 86 Sr compositions. Conclusions This study developed a continuous, network-explicit 87 Sr/ 86 Sr isoscape that integrates existing river data to predict 87 Sr/ 86 Sr in unsampled reaches and the likely achievable range and resolution of otolith-based origin and life history inference. The resulting river isoscape provides a valuable tool to predict salmon movements and identify habitats supporting their survival and growth that otherwise might remain undetected. Coupling these predictions with complementary approaches that ground-truth juvenile presence (e.g., targeted fish surveys) represents an important step toward science-informed restoration and management of critical habitats throughout the Sacramento River basin.

Environmental sciences↗

DOE OSTI2023

Local Power Impact Experiment Design for a New Fuel Type for use in the Advanced Test Reactor

The Advanced Test Reactor (ATR), and complimentary zero-power ATR Critical (ATRC) reactor, located at Idaho National Labs (INL), are undergoing conversion from Highly Enriched Uranium (HEU) to Low Enriched Uranium (LEU). Both have a variety of testing locations that can receive large variations in flux due to its unique serpentine design, consisting of five lobes (see Figure 1). Initial criticality and power distribution throughout the core are controlled by core-external outer shim control cylinders (OSCCs). Distinct test loops allow for testing at specific temperatures, pressures, and irradiation conditions. The ATR is one of the key nuclear engineering research and testing facilities within the DOE National Laboratory Complex, and the ATRC supports its operation [1]. Currently, the Office of Material Management and Minimization (M3) within the National Nuclear Security Administration of the DOE is working to convert the remaining research reactors, including the ATR, from 93% HEU fuel to 19.75% LEU fuel (LEU) to support non-proliferation [2]. Extensive materials testing at INL and internationally has demonstrated that a high-density uranium molybdenum (U 10Mo) alloy can meet the performance requirements of the remaining high powered research reactors. However, there are many technical challenges to address before the conversion to LEU can be successful, including the accurate characterization of the reactor core physics with LEU fuel. Reactor physics safety evaluations currently use Monte Carlo for the 21st Century (MC21), a continuous-energy Monte Carlo radiation transport code [3]. Existing MC21 models of the ATR and ATRC cores have a validation basis for use in neutronics analyses with HEU fuel. The models are used to support safety analyses that include comparisons to the safety requirements for the reactors. However, the use of the LOWE element in the ATR and ATRC is not currently covered by the current model validation basis. To deploy the new fuel type, extensive computational reactor physics support is necessary to support the use of LOWE in the ATR and ATRC. Therefore, LOWE requires a rigorous validation basis, aligned with that of HEU fuel, that takes advantage of the existing software tools and processes currently used for the ATR and ATRC. The experiment to validate of the MC21 models for determining power, the Power Impact Validation Experiment, will consist of two flux runs in the ATRC, one with fully HEU loading and one with a single LOWE element. Both flux runs will be instrumented with 20 sets of azimuthal fission wires and 3 sets of axial fission wires, as shown in Figure 4. Standard flux run methodology will be used [4]. Power Impact Validation Experiment data will be compared against MC21 calculated data, both for absolute fission rate accuracy and to determine the relative change in fission rates between the two runs. The results of the Power Impact Validation Experiment and subsequent evaluations will provide the validation basis for MC21 for use with LOWE elements. Key features of the Power Impact Validation Experiment include: (1) Two flux runs to allow for LOWE perturbed measurements to be compared to already validated measurements taken from a full core of HEU fuel, (2) Optimization of instrumentation to balance analytical needs with practical considerations (e.g., limited time window to count beta particles from fission products), and (3) Standard ATRC core loading, including both driver positions and flux traps, to minimize cost while remaining representative of typical ATR core loading.

42 ENGINEERING↗

DOE OSTI2023

Data-Driven Buy Clean: Decarbonization and Beyond

This report was compiled to provide recommendations on the availability of public background data from the U.S. Federal life cycle assessment (LCA) Data Commons to be conformant with the Association for Life Cycle Assessment (ACLCA) 2022 Product Category Rule (PCR) Open Standard to build technical tools that can assist industry in creating more comparable Type II Environmental Product Declarations (EPDs) for Federal Buy Clean and sustainability initiatives. The Federal LCA Commons is not only a public data source but also a consistently structured, self-referencing mega-repository for data developed by federal agency experts (in agency repositories) and by academia, nonprofit organizations, and industry (via the US Life Cycle Inventory Database). The Federal LCA Commons Technical Working Group is continuously improving the standardization of data documentation, formatting, and nomenclature to ensure lossless data loading and accurate data representation. This report and appendixes include the following: 1) An introduction to data-driven Buy Clean and decarbonization initiatives at the federal level; 2) The current status and associated challenges with LCA data and EPD standards and comparability; 3) Opportunities for the Federal LCA Commons to support conformance with the ACLCA 2022 PCR Open Standard and provide resources to implement the Federal Sustainability Plan, Buy Clean Program, and Inflation Reduction Act (IRA) sustainability goals and objectives. To date, the Federal LCA Commons is the result of coordinated work by National Renewable Energy Laboratory (NREL), the U.S. Department of Agriculture (USDA), the Environmental Protection Agency (EPA), the National Energy Technology Laboratory (NETL), the Argonne National Laboratory (ANL), the U.S. Army Corps of Engineers (USACE), the Federal Highway Administration (FHWA), the U.S. Forest Service (USFS), the Federal Aviation Administration (FAA), the Department of Defense (DoD) and the National Institute of Standards and Technologies (NIST). The Federal LCA Commons will continue to combine databases from the collaborating agencies while remaining a public resource. There are several initiatives among the collaborating agencies to expand the Federal LCA Commons and dedicated federal funding and resources could accelerate and strengthen these initiatives.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Freight Analysis Framework Version 5 (FAF5) Base Year 2017 Data Development Technical Report

The Freight Analysis Framework (FAF) integrates data from a variety of sources to create a comprehensive national picture of freight movements among states and major metropolitan areas by all modes of transportation. The latest of this data series is FAF5, which is the fifth generation FAF and is benchmarked on Commodity Flow Survey (CFS) 2017. Except for FAF1 that provided estimates for truck, rail, and water tonnage for calendar year 1998, later generations of FAF (FAF2 through FAF5) were built based on their benchmark year CFS data, for 2002, 2007, 2012, and 2017 respectively. The FAF is produced under a partnership between Bureau of Transportation Statistics (BTS) and Federal Highway Administration (FHWA). As a major data product of the FAF program, the FAF regional database provides a national picture of freight flows to, from, and within the United States (among regions and states), by commodity and mode for the base year, as well as for forecasts up to 30 years into the future in a 5-year interval. Additional FAF data products also include FAF network flows database, where truck movements are routed onto the national highway network, estimates of annual projections, and synchronized historical data series. This report is a technical document prepared to describe the data sources and methodologies applied in the process of building the FAF5 base-year 2017 regional database, released as FAF5.0 in February 2021. This report offers a description of the diverse data sources and modeling methods used in constructing the base year FAF5 regional database. The FAF5 base-year database is used as the base for development of forecasts and for assignment of truck flows on highway network. Similarly, the FAF5 base-year database will be used as the base to generate FAF5 annual estimates. In addition to this report, users are encouraged to refer to the FAF5 User’s Guide, which provides basic information of the data, including definitions of the data attributes, information on how to access the data and tool, as well as detailed data dictionary and code tables.

42 ENGINEERING↗

DOE OSTI2020

Integrated Hydro-Terrestrial Modeling: Development of a National Capability

Water is one of our most important natural resources and is essential to our national economy and security. Multiple federal government agencies have mission elements that address national needs related to water. Each water-related agency champions a unique science and/or operational mission focused on advancing a portion of the nation’s ability to meet our water-related challenges. These diverse mission needs have engendered a rich and extensive base of water-related data and modeling capabilities. While useful for their intended purposes, these capabilities are not well integrated to address complex regional problems and overarching national problems. These major investments by a number of federal agencies, however, lay the foundation for an integrated hydro-terrestrial modeling and data infrastructure that will enhance knowledge, understanding, prediction, and management of the nation’s diverse water challenges. Creating a more seamless national hydro-terrestrial modeling and data capacity presents an enormous opportunity to advance operational as well as research capabilities leading to more effective water management. Advances are necessary not only in operational tools for forecasting but also in research to identify and resolve knowledge and data gaps that lead to unacceptable uncertainties in forecast outcomes. As such, close coordination across scientific, operational, and resource management communities is required. To this end, an interagency workshop on “Integrated Hydro-Terrestrial Modeling: Development of a National Capacity” was held at the National Science Foundation (NSF) headquarters in Alexandria, Virginia in September 2019, led jointly by the NSF, the U.S. Department of Energy (DOE) and the U.S. Geological Survey (USGS) and with broader interagency support provided through an interagency steering committee. This workshop provided a venue to bring together representatives of water-related agencies and their scientific partners (including university researchers) to initiate and refine a vision for a national Integrated Hydro-Terrestrial Modeling (IHTM) and data infrastructure and advance ideas towards its development. The workshop was designed to address three critical foci to advance the development of a national IHTM capacity: “Priority Water Challenges” around which to motivate and initiate development; Technical and methodological obstacles related to data and modeling; Organizational, structural, and cultural barriers that heretofore have impeded integration of capabilities across the federal and research landscapes. The following “Priority Water Challenge” domain areas represent targets for initiating development of the IHTM and were identified and selected in alignment with priorities of the administration’s Water Sub-Cabinet: (1) Nutrient loading, hypoxia, and harmful algal blooms; (2) Water availability in the western United States; and (3) Extreme weather-related water hazards. These water challenges span agency mission boundaries and encompass a broad range of geographies, complex system dynamics and feedbacks, and critical processes spanning hydrological, climatic, and biophysical systems as well as land-use/land-cover, agricultural, built infrastructure, societal, economic, and decisional environments. These three Priority Water Challenges cannot be fully addressed without leveraging complementary and synergistic capabilities across multiple agencies.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Rapid SACR Observations of Convection at Bankhead National Forest (RAPID) Field Campaign Report

Improving our representation of convective cell processes requires better quantification of convective clouds throughout their entire life cycle. This includes gaining a clearer understanding of the controls on key convective cloud properties, such as updraft intensity, particle size distributions, rainfall rates, and hydrometeor species. Our inability to improve convective cloud process modeling stems, in part, from a limited understanding of convective cell properties, particularly given how rapidly these storms evolve. This lack of detailed observations in the most intense and organized convective storms is especially significant, as large errors remain in representing these clouds, which are critical for severe weather prediction and Earth system model performance. Cloud and precipitation radars are essential tools for studying cloud microphysics and dynamics, particularly in deeper convective clouds. The recent U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s third Mobile Facility (AMF3) Bankhead National Forest (BNF) deployment provides a unique opportunity to investigate important land–atmosphere interactions, as well as the environmental controls on deep convective cloud processes, in a location favorable for frequent convection. We operate the X/Ka-band Scanning ARM Cloud Radar (X/Ka SACR) using a scan strategy optimized to capture these rapidly evolving clouds and their properties, thereby improving studies of deep convective cloud processes. This effort is strengthened by a complementary and coordinated partnership with ongoing university and multi-agency radar activities collocated in north Alabama—a unique opportunity to examine clouds and precipitation from a lifetime-centric perspective.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. 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.

Fabian, Nathan↗

DOE OSTI2021

Improving Medication Regimen Recommendation for Parkinson’s Disease Using Sensor Technology

Parkinson’s disease medication treatment planning is generally based on subjective data obtained through clinical, physician-patient interactions. The Personal KinetiGraph™ (PKG) and similar wearable sensors have shown promise in enabling objective, continuous remote health monitoring for Parkinson’s patients. In this proof-of-concept study, we propose to use objective sensor data from the PKG and apply machine learning to cluster patients based on levodopa regimens and response. The resulting clusters are then used to enhance treatment planning by providing improved initial treatment estimates to supplement a physician’s initial assessment. We apply k-means clustering to a dataset of within-subject Parkinson’s medication changes—clinically assessed by the MDS-Unified Parkinson’s Disease Rating Scale-III (MDS-UPDRS-III) and the PKG sensor for movement staging. A random forest classification model was then used to predict patients’ cluster allocation based on their respective demographic information, MDS-UPDRS-III scores, and PKG time-series data. Clinically relevant clusters were partitioned by levodopa dose, medication administration frequency, and total levodopa equivalent daily dose—with the PKG providing similar symptomatic assessments to physician MDS-UPDRS-III scores. A random forest classifier trained on demographic information, MDS-UPDRS-III scores, and PKG time-series data was able to accurately classify subjects of the two most demographically similar clusters with an accuracy of 86.9%, an F1 score of 90.7%, and an AUC of 0.871. A model that relied solely on demographic information and PKG time-series data provided the next best performance with an accuracy of 83.8%, an F1 score of 88.5%, and an AUC of 0.831, hence further enabling fully remote assessments. These computational methods demonstrate the feasibility of using sensor-based data to cluster patients based on their medication responses with further potential to assist with medication recommendations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Can disposable masks be worn more than once?

Disposable facemasks are a primary tool to prevent the transmission of SARS-COV-2 during the COVID-19 pandemic. However, plastic waste generated from their disposal represents a significant environmental problem that can be reduced by maximizing the service life of disposable masks. We evaluated the effect of repeated wearing on the fitted filtration efficiency (FFE) of N95, KF94, KN95, and procedure/surgical masks. The FFEs of masks were compared following extended wearing with and without washing. Results reveal that most disposable facemasks can retain a high level of their baseline FFE after extended wearing, even after 40 h of wearing. Laundering disposable masks degraded FFE in some instances. We conclude that the durability of disposable facemask performance is considerably longer than their intended single use indication, suggesting that reusing disposable masks is a safe means of reducing plastic waste in the environment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

CTT: Tools for Fine Alignment of Flash X-ray Systems

The CTT code is a compilation of the python code that was prototyped in the interest of making a method for fine alignment of Flash X-ray Systems at the lab. It contains python code for interacting with LTT and running optimization loops using LTT simulations or ray tracing with RaySpace. It Includes classes for creating phantom objects and modular geometry objects in the simulations. It allows one to generate a random phantom that has been optimized to stay with a certain cubic volume and maximize the minimum distance between any two ball phantom centers in all projections. It was primarily made to work on ball phantoms which were simulated as Teflon spheres. It allows the alignment from some nominal position to some displaced position to simulate recovery of a real geometry from the nominal geometry of the system. Fine alignment can be done with the projections in LTT while a rough alignment is faster using rayspace. If rayspace works well for the use case it should be preferred since it is considerably faster and less resource intensive in general. Some Notes about using this code is that one will have to edit the imports for the files to get to the correct LTT path, LTT GUI path and to the CTT path when importing. This was made by using anaconda with python 3 on windows 10. The LTT code was stored in a anaconda environment which seemed to help the python find the LTT although it shouldn’t be necessary if you append the path in your code using sys.path.append(r'add the path you want here’). The sys.path.append method is a quick way to give your python code access to a given folder when running it (such as LTT or CTT). Note that since the code was originally made with paths for a specific machine that a new user will have to edit those paths to make it work in all the files that use the old paths. This is somewhat tedious but will be required to run the code on a new machine. The methodology used to run and make these notebooks starts with opening a command prompt as administrator in windows 10. After this one would activate the anaconda environment in the appropriate directory using “conda activate myenv” in the command prompt. After this open a jupyter-notebook using the keyword “jupyter-notebook". After that a notebook should open in a browser. Note that some libraries used may not come with anaconda so those may have to be installed. There shouldn’t be much though since the main things used are scipy, numpy, matplotlib, and LTT. LTTQuicksetup also requires some paths that will be specific to the computer so that should be changed as well.

42 ENGINEERING↗

DOE OSTI2026

A Mobile Hot Cell for Conditioning Disused Sealed Radioactive Sources for Storage or Transportation

An innovative Mobile Hot Cell (MHC) has been developed for conditioning Disused Sealed Radioactive Sources (DSRS) category 1 and 2 for storage or transportation. The MHC is designed to provide both Radiological and Biological containment with a maximum capacity of 1000 Ci Co60 or 5000Ci Cs137 source and can be transported via standard cargo containers. This project has been supported through the National Nuclear Safety Administration (NNSA) Offsite Source Recovery Program (OSRP). The project is intended for the international community rather than domestic although domestic use is a possibility. Many countries have significant stockpiles of these devices that are often stored in less-than-optimal circumstances. This necessitates that these devices be addressed expeditiously, and the sources secured. The MHC utilizes robotics, automation, and other non-traditional methods for disassembling, characterizing, and packaging these sources that have reached end of life or are otherwise not needed. These innovative approaches are necessary to facilitate an expedited timeline to efficiently and safely secure these sources in a non-proliferation effort. Conditioning efforts include disassembling the device such as a teletherapy head used for cancer treatment, or blood/research irradiators such that the radioactive sources may be removed safely. The sources are then characterized. Leak checks are performed, dimensions are verified, and serial numbers are confirmed. Upon completion, the sources are typically placed into a Standard Forms Capsule which is seal welded closed. It is leak tested and placed into a Long-Term Storage Shield (LTSS) which can either be secured for storage directly or loaded into an appropriate cask for transportation. Further innovations include multiple deployment scenarios that include a full deployment of MHC components, deployment of the MHC automation internal components to an existing hot cell, deployment of minimally required MHC components and incorporation of sand for shielding, and integration of the MHC for Silo Storage, or Bore Hole Storage efforts. The MHC has evolved from a very specific use case to a “Swiss Army Knife” type of a tool in that it can be readily adapted to a large variety of situations. Innovative approaches such as the use of robotics, Computer Numeric Control (CNC) machining centers, automated welding equipment, HDMI Cameras, and LED lighting are some of the developed technologies incorporated into the MHC design. Shielding is accomplished with a steel walled Base Box which is surrounded by four nesting doll shield shells which when combined limits the external dose rate to 5mr/hr when a 1000 Ci Co60 source is exposed inside.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗

DOE OSTI2020

VADER: A Tool for Criticality Safety Validation

The purpose of criticality safety is to prevent any inadvertent criticality from occurring during the handling or storage of fissile material. Calculations are frequently used to demonstrate that a sufficient subcritical margin exists. Validation is a key aspect of the evaluation process, establishing the suitability, accuracy, and associated uncertainty of the computational method and data to be used for the intended application. The validation process is performed by comparing the results of critical experiments with the calculated results from models of the experiments using the computational method to be validated. Laboratory critical experiments are controlled systems that achieve a k eff of approximately 1 in order to investigate the parameters at which such a critical condition is achieved. The validation parameters that are traditionally applied to safety analysis calculations are the bias and the bias uncertainty . The bias is the deviation of the average k eff of the validation suite from unity. The bias uncertainty accounts for the statistical uncertainty in the bias based on the standard deviation, sample size, and distribution of k eff values of the validation suite. The values of bias and bias uncertainty ensure that the systems predicted to be subcritical by the computational method will indeed be subcritical. The bias and bias uncertainty are often combined to determine an upper subcritical limit (USL) or computational margin that can then be applied to safety analysis calculations. Many methods have been developed by different organizations to calculate the bias and bias uncertainty for various types of criticality analyses. Each of these methods typically requires that the validity of various underpinning statistical assumptions be confirmed to demonstrate that the method is appropriate for the analysis of a given validation suite. An example of the validation decision making flow is shown in Fig.1. As shown in Fig. 1, the analyst performing the validation fits a trend line to the data and performs a test to determine if the trend was a statistically better representation of the data than if it were treated as an uncorrelated sample. If the trend line is a better representation of the data, then the analyst uses any one of a number of trending techniques to determine the bias and bias uncertainty. If a trend is not an appropriate representation of the data, then the analyst proceeds to perform a normality assessment for the data. If the normal assumption can be shown to be acceptable, then the analyst calculates the bias and bias uncertainty with the parametric technique. If the assumption of normality cannot be justified, then the nonparametric technique is used. Once the decision flow has been followed and the appropriate technique has been selected, the bias and bias uncertainty is typically combined with an administrative margin to determine a USL below which calculated values of k eff for safety analysis models can be considered subcritical. The calculations used in each decision are often performed with spreadsheets or with small programs available at various sites performing criticality analyses. Expertise in understanding and interpreting the results must be maintained to perform these calculations. This can often be an error-prone process. Oak Ridge National Laboratory (ORNL) is currently developing the Validation and Data Evaluation Resource (VADER) to simplify and automate the criticality safety validation process and to provide a software quality assurance pedigree to the calculational methods used. This paper discusses the use of the Fulcrum user interface with VADER, the anticipated initial capabilities of VADER to perform validation analyses, and the output from the code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Natural Language Processing for Text Based Event Extraction: Identifying Events of Interest Related to Worldwide State-Sponsored Civil Nuclear Power

Beginning in FY20, SRNL was funded by the National Nuclear Security Administration’s Office of Defense Nuclear Non-Proliferation Research and Development to develop a prototype natural language processing/natural language understating machine learning-based modeling and analysis pipeline to extract and forecast events of interest from massive open data sources. The working hypothesis within the approach is that contextual shifts in key words and phrases act as indicators of events of interest over time. Therefore, by identifying points in time where contextual shifts occur, events of interest can be extracted along with explicit and implicit connections of entities and activities. The development of the preliminary prototype pipeline proved successful, meriting further testing of the pipeline on more broad topical domains and in a worldwide data environment. Therefore, SRNL, in collaboration with the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Tech, have continued development with a test case of identifying events of interest related to worldwide state-sponsored civil nuclear power in open data sources. In the first year of this follow-on effort, the team has curated domain-specific data corpuses using an automated scheme and applied the modeling and analysis pipeline. This robust, focused, and efficient approach consists of an ensemble of analyses applied to time dependent word embedding models that are trained on the data corpuses. In this report, the team has demonstrated the capability of the existing pipeline (as development has continued in parallel) by exploring several specific case-studies centered around Rosatom’s international activities regarding the planning, construction, operation, and/or shutdown of nuclear reactors. A basic timeline events has been generated by manually cataloging known “milestone” events that have occurred at reactors in Turkey, Finland, Hungary, and Egypt and compared with the output of the modeling pipeline. In this approach, the team has characterized the lead time using the prototype pipeline, as well as the ability to capture relevant information, which proved 100% successful. A deep dive example of the Akkuyu reactor (Turkey) is presented that shows the breadth of information that can be captured using the approach. In this case study, events were extracted pertaining to the planning/construction of Akkuyu including protests from the population, information campaigns in response to the protests, forged regulatory documents and lawsuits, budgetary/shareholder information, geopolitical tensions, and the various construction milestones. This has demonstrated the pipeline’s utility as a research aid or real-time event extraction tool, where summary-level information and detailed text extractions from millions of articles or Tweets across long time periods can be generated with significantly less effort than current techniques.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Water Mass Transformation Budgets in Finite‐Volume Generalized Vertical Coordinate Ocean Models

Water Mass Transformation (WMT) theory provides conceptual tools that in principle enable innovative analyses of numerical ocean models; in practice, however, these methods can be challenging to implement and interpret, and therefore remain under-utilized. Our aim is to demonstrate the feasibility of diagnosing all terms in the water mass budget and to exemplify their usefulness for scientific inquiry and model development by quantitatively relating water mass changes, overturning circulations, boundary fluxes, and interior mixing. We begin with a pedagogical derivation of key results of classical WMT theory. We then describe best practices for diagnosing each of the water mass budget terms from the output of Finite-Volume Generalized Vertical Coordinate (FV-GVC) ocean models, including the identification of a non-negligible remainder term as the spurious numerical mixing due to advection scheme discretization errors. We illustrate key aspects of the methodology through the analysis of a polygonal region of the Greater Baltic Sea in a regional demonstration simulation using the Modular Ocean Model v6 (MOM6). We verify the convergence of our WMT diagnostics by brute-force, comparing time-averaged (“offline”) diagnostics on various vertical grids to timestep-averaged (“online”) diagnostics on the native model grid. Finally, we briefly describe a stack of xarray-enabled Python packages for evaluating WMT budgets in FV-GVC models (culminating in the new xwmb package), which is intended to be model-agnostic and available for community use and development.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Machine Learning Based Metamodel for Faster Life Cycle Assessment of Large Portfolio of Buildings

Managing a large portfolio of buildings involves decisions on reuse, retrofit, renovation, rehabilitation, and new construction, influenced by trade-offs between performance metrics such as cost, time, and operational flexibility over the building's life cycle. Traditional life cycle assessment tools for evaluating these metrics can be labor- and compute-intensive, requiring extensive data and modeling for each building. Metamodels (or surrogate models) using machine learning have been explored as faster alternatives, but training these models has been hindered by the limited availability of comprehensive data on key life cycle metrics. Recent advancements in machine learning, particularly deep learning techniques like zero-shot and few-shot learning, allow models to learn from sparse or limited data. We propose a machine learning-based metamodel that leverages these techniques for rapid estimation of key building life cycle metrics. This presentation will cover the model architecture, data collection, training, and validation processes, along with an ongoing case study applied to a large portfolio of buildings. We will discuss the model's performance in terms of accuracy, compute time, limitations, and its potential for expanding to additional life cycle metrics. This data-driven approach offers a promising direction for the rapid evaluation of large building portfolios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Assessing the cumulative effects of nearshore habitat restoration actions for multiple populations of juvenile salmon in Whidbey Basin, Washington: foundation and approach for synthesis and evaluation

Ecosystem restoration is a common tool for re-establishing ecosystem processes, structures, and functions to improve biodiversity and services in coastal and estuarine ecosystems. In the Salish Sea, salmon habitats have been fragmented, reduced in size, and diminished in quality, and the ecosystem processes that form and sustain these habitats have been degraded and disrupted as well. This loss is especially prevalent in estuaries, where up to 90% of former salmon habitat has been lost or compromised. Salmon species are integral to the identities and cultures of people in the Pacific Northwest, yet salmon abundances remain at historic lows, especially in urbanized areas. Recent investments in restoration are creating rearing habitat and repairing lost ecosystem function. However, restoration efforts in this region have largely proceeded at the site scale, with less attention to big-picture thinking regarding how restoration will effectively recover degraded or lost habitats for target species. As a result, no landscape-scale evaluation program exists, and the cumulative benefits of multiple interventions are unknown. We describe innovative methods for science synthesis related to the evaluation of cumulative effects of ecosystem restoration for Pacific salmon, using years of existing, but disparate data. Building from previous work on cumulative effects evaluation and incorporating a hierarchy of hypotheses approach, we propose using causal inference across numerous hypotheses in a framework to assess the cumulative benefits to Pacific salmon from multiple estuarine restoration projects. We present the framework as a method that can be used to address many complex questions and provide examples from the Salish Sea where the approach is being implemented. The framework draws on science synthesis from numerous fields and uses a hierarchy of hypotheses, causal analysis at multiple scales, and a new hierarchy of synthesis for assessing multiple lines of evidence documenting restoration effects on Pacific salmon. We propose causal inference to synthesize dissimilar data streams, in our case, to identify various manifestations of cumulative effects of restoration and benefits to salmon, and to further inform restoration and recovery planning. A unifying framework would allow for the detection of thresholds at which restoration provides measurable improvement and would greatly advance understanding of the effects of restoration on ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗