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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Daily evapotranspiration changes during heatwaves at 32 NEON sites, 2019-2021

This dataset provides partitioned evapotranspiration (ET, the combined loss of water from soil and plant surfaces) anomalies during heatwave events—soil evaporation (E) and transpiration (T)—for 268 heatwave events across 32 National Ecological Observatory Network (NEON) flux sites in the contiguous United States from 2019–2021. Using an ensemble of four high-frequency turbulence methods (Flux-variance Similarity, Conditional Eddy Covariance [CEC], CEC with Water-Use Efficiency, and Conditional Eddy Accumulation; see Zahn and Bou-Zeid 2024), half-hourly transpiration-to-evapotranspiration (T/ET) ratios were derived from 20 hertz (Hz, cycles per second) eddy covariance measurements of carbon dioxide (CO₂) and water vapor (H₂O) concentrations. The dataset spans six vegetation types including evergreen and deciduous forests, grasslands, cultivated crops, shrublands, and emergent herbaceous wetlands. Data Package Contents: The dataset includes a single CSV (comma-separated values) file containing daily anomalies (deviations from baseline conditions) for transpiration (Delta_T), evaporation (Delta_E), total evapotranspiration (Delta_ET), and T/ET ratio (Delta_T_ET) during each day of identified heatwave events. The file also includes site codes, dates, heatwave event identifiers, and day-of-heatwave indicators. The CSV file can be opened with spreadsheet software (Microsoft Excel, Google Sheets) or programming environments (Python, R, MATLAB). This resource enables researchers to investigate ecosystem-specific responses to thermal extremes, validate land surface model partitioning of ET fluxes, and examine feedbacks between water cycling and surface energy balance during heatwaves. The dataset is particularly valuable for studies linking vegetation hydraulic strategies to climate resilience, as it captures the divergent responses of shallow-rooted versus deep-rooted ecosystems. Potential applications include improving drought early warning systems, informing irrigation management strategies, and advancing our mechanistic understanding of land-atmosphere interactions under extreme heat conditions.

Day of Heatwave↗
DOE OSTI2020

Pre-Commercial Scale-Up of a Gas-Fired Absorption Heat Pump

The project sought to advance the maturity of SMTI’s 80 kBTU/hr residential space and water heating GAHP from the engineering prototype stage (TRL-7) to pre-production readiness by addressing manufacturing, balance of system design and installation, cost, reliability, and field application questions. As part of this project, the project team has: (1) Matured the design package for a commercially ready product (2) Demonstrated compliance with relevant ANSI standards (3) Completed manufacturing and assembly process specifications (4) Completed total production cost estimates and capital equipment requirements (5) Initiated component and system level reliability assessments (6) Completed a small field demonstration including measured performance, installation requirements and expected costs, and customer/key stakeholder feedback. (7) Completed a Techno-economic analysis for representative applications and climate zones, including justification for utility incentive programs. (8) Completed a market intelligence report. Scope of Work: A multi-faceted project was completed that included: (a) design for manufacturing tasks for both the sealed system and balance of system, (b) development and trial of key manufacturing processes and techniques, (c) evaluation of component and system level reliability, (d) exploration of make/buy decisions including impact on cost and required capital. Additionally, (e) installation and monitoring of a small number of field test units was completed to demonstrate energy savings and collect customer/installer feedback, and (f) a focused market research task was completed to explore potential barriers and improve market introduction plans. These tasks addressed many of the remaining technical risks regarding long-term reliability, verification of manufacturing cost estimates and identification of cost concerns, identify installation and balance of system design criteria necessary to achieve energy savings and installed cost goals, and identify market barriers and strategies prior to product market introduction.

03 NATURAL GAS↗
DOE OSTI2020

FAUST - Benchmark and Validation Framework [Slides]

This presentation discusses Python packages for nuclear data applications and for benchmarking. It also discusses the goals and objectives for FAUST which include providing input and output processing for different calculation codes, allowing for exchanging results between different applications and codes, running benchmarks and processing the results, automating and simplify plot and report generation, and providing a basis for developing applications useful for nuclear data evaluators. The presentation also discusses how the packages can be used both inside and outside LANL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Next Generation System Analysis Model Recently Added Features and Future Plans - Abstract

The Nuclear Waste Policy Act of 1982, as amended (NWPA 1982), established the federal government’s responsibility to accept spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from waste owners and generators for ultimate disposition. SNF generated by the current fleet of commercial nuclear reactors is being stored at the reactor sites in spent fuel pools (SFPs) and in dry independent spent fuel storage installations (ISFSIs). The US Department of Energy Office of Nuclear Energy (DOE-NE) is developing an Integrated Waste Management Program (IWMP) comprising a suite of options and supporting analyses to enable future informed choices. The IWMP is applying integrated waste management system architecture analysis, system engineering, and decision analysis principles to inform potential future decisions regarding potential nuclear waste management system architectures. Architecture analyses of the IWM system are being conducted to support the future deployment of a comprehensive system for managing nuclear waste that considers all major aspects of the back end of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool designed for the express purpose of modeling the IWM system. NGSAM imports data from the Oak Ridge National Laboratory (ORNL) Unified Database (e.g., historic assembly information, thermal profiles for assembly heat, at-reactor dry storage loadings) to ensure that the simulation initializes with a realistic representation of the state of commercial SNF in the United States. Recent major enhancements that have been implemented into NGSAM since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort and buffer car acquisition. • Addition of heavy haul and barge routes for some sites, as well as support for user-defined inter-modal routes. • Updates to the logic that checks the thermal maps prior to package transport. • Addition of an allocation method that predicts when reactor sites will pack assemblies from their pools for dry storage and allocates packages to those reactor sites in the preceding periods, favoring direct transport packages and reducing the number of packages that reactor sites pack for dry storage at their ISFSIs. • Addition of reactor site family operational limits, which are used to limit the number of loads from the pool and from dry storage at a given reactor site per year. • Support has been added for multiple canister loading maps and packages having multiple compatible transportation overpacks. • Updates in the handling of non-commercial fuel, including a new database containing data to support the updates. • Support for repackaging at reactor sites. • Implementing additional output reports or modifying existing reports. • User edits can now be created and edited via the NGSAM website. • Ability to load packages for dry storage at ISF pools. • Same-type package blending at DOE sites. • Support for multi-mode transloading at reactor sites. These new features have improved NGSAM capabilities and/or improve the user experience with the model and will be discussed in more detail. The initial NGSAM requirements for advanced reactor fuels, reprocessing, treatment, and conditioning are preliminary and are described at a high level in this paper: analysts will provide more specific requirements to the NGSAM team in the future. Additionally, there are many data needs associated with modeling advanced reactors in NGSAM, but many of the data or plans are still in progress and/or yet to be fully defined. However, this document describes an initial exploration of the data relevant to this program. Advanced reactor data will likely require revision as concepts evolve and new considerations are made. This is a technical paper that does not take into account contractual limitations or obligations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). For example, under the provisions of the Standard Contract, spent nuclear fuel in multi-assembly canisters is not an acceptable waste form, absent a mutually agreed to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract governs the obligations of the parties, and this paper in no manner supersedes, overrides, or amends the Standard Contract. This paper reflects technical work which could support future decision making by DOE. No inferences should be drawn from this paper regarding future actions by DOE, which are limited both by the terms of the Standard Contract and Congressional appropriations for the Department to fulfill its obligations under the Nuclear Waste Policy Act including licensing and construction of a spent nuclear fuel repository.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

bnl/pub-Maffettone_2020_08

The application of the XCA package as first demonstrated in aXiv:2008.00283. ABSTRACT: The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time consuming, error prone, and impossible to scale. With the advent of autonomous robotic scientists or self-driving labs, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which output probabilistic classifications --- rather than absolutes --- to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering unprecedented time savings, and is demonstrated on a diverse set of organic and inorganic materials challenges. This innovation is directly applicable to inverse design approaches, robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

Maffettone, PhillipM [Brookhaven National Lab. (BN↗
DOE OSTI2024

Preliminary Analysis of Advanced Reactors Storage, Transportation, and Disposal

Based on the higher interest in Advanced Reactor (AR) deployment (e.g., ARDP[1]) for potential new fuel cycles, the Spent Fuel & Waste Science and Technology (SFWST) Program has begun to evaluate the possible implications of long-term management and final disposition of potential Advance Reactor spent nuclear fuels (SNF) that would be generated in potential advanced reactors. Safely managing and dispositioning the potential future AR SNF, and any other associated radioactive wastes, is the primary focus of this initial preliminary assessment of those. This paper summarizes the efforts by the Spent Fuel & Waste Science and Technology (SFWST) in evaluating characteristics and packaging options for advanced reactor spent nuclear fuel forms. The fuel forms were categorized into three types: (1) tristructural isotropic (TRISO), (2) metallic, and (3) fuel salt. This work emphasized TRISO and metallic SNF and waste streams because of the near-term anticipated operation of the Xe-100 and the Natrium reactors as advanced-reactor demonstrations. Preliminary information for the spent-fuel salts discharged from molten-salt reactors (MSRs) is also examined to provide a baseline for future efforts. All calculations and assumptions used publicly available information. The following characteristics are calculated or estimated for use in the preliminary assessments: SNF volume and mass, radiation/activity levels through time, thermal conditions through time, potential radionuclide source terms, chemical interactions and evolutions, disposal inventories, and waste-form lifetime. Using those characteristics, calculations to determine the applicability of existing canister designs were performed. These evaluations included geometric (e.g., dimension, volume) and mass/weight considerations, known operational approaches and loading procedures, physical and chemical considerations/conditions for storage environments, as-loaded radiation, thermal, and criticality analyses to identify constraints for storage, transportation, and disposal. The paper also includes a literature review and analysis on the storage, transportation, and disposal evaluations and experiences from reactors with similar fuel forms. Advanced-reactor vendors cite past experiences with Fort St. Vrain for TRISO and the Experimental Breeder Reactor II (EBR-II) for metallics that have major influences on fuel design. Finally, the paper includes preliminary concepts of operation for advanced-reactor SNF. This encompasses storage, transportation, potential treatment, and disposal activities from both a per-canister and systems-integration perspective.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

NIRP Core Software Suite v.5.1

SAND2023-06610O The Nuclear Incident Response Program (NIRP) Core Software Suite is a set of code that supports multiple applications. It includes miscellaneous base code for data objects, mathematic equations, and user interface components that are used for developing large applications, including those used for data management. Among the types of applications: • Analyst Manager is used for managing contact information, which is also often included in reports and identifies the owners of calculations. • Radionuclide Viewer provides access to the Dose Coefficient File Package (DCFPAK) radiological data, and it complements the Mixture Manager tool. • Mixture Manager creates and manages radionuclides mixtures that are commonly used in other applications. • High Explosive Manager manages explosives and properties. • Chart Viewer is used for data charts such as meteorology charts and other charts specific to data needs. • Unit Converter converts numeric values to/from different units. This package includes object-oriented base code such as data objects describing the date, time, and location of an event; weather conditions; data types that support predefined ranges of values; a unit library, and others. The package also includes mathematic equations such as determining the distance between two points; erf functions; factorial functions; incidence fractions of probit curves; and others. Other features are customized user interface components for text fields; unit selectors (combo boxes); menus; panels; bug-tracking; and automated checks for software updates. 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.

Collins, Ian↗
DOE OSTI2020

Electronic Structure Theories of Singlet Fission and Multiple Exciton Generation (Final Report)

This DOE grant supported the development of electronic structure theory, algorithms, and computer programs for simulating singlet fission and multiple excision generation processes from Sept. 2013 to Aug. 2018 (which was terminated due to the PI’s departure from Northwestern University to industry). One of the main achievements is the development of the so-called active space decomposition (ASD) method hat describes exciton dynamics in organic semiconductors and spin dynamics in strongly correlated materials. The resulting software was interfaced with the Brilliantly Advanced General Electronic-structure Library (BAGEL) package and widely disseminated to the research community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Depth-resolved sagebrush root metabolomics, rhizosphere microbial communities, and geochemistry at the East River Watershed

This data set consists of results from soil nutrient profile, untargeted metabolomics, mass spec imaging, and amplicon sequencing. Data for soil nutrient profile includes common cations (Ca, Mg, Na, and K etc.) extracted from 3 digesting steps – ammonia acetate (for exchangeable cations), nitric acid (for acid dissolved fraction), and hydrofluoric acid/perchloric acid (HF/HClO4) for whole soil digestion. It also includes concentration of organic carbon, inorganic nitrogen (ammonia and nitrate) and phosphorus (Bray-1 P and nitric acid extract), and total nitrogen and phosphorus. Data for untargeted metabolomics includes metabolomic profile for root exudate/tissues and soil extracts from depths at surface soil to saprolite, that were measured using gas chromatography – mass spectrometry (GC-MS), and liquid chromatography – tandem mass spectrometry (LC-MS/MS). Data for mass spec imaging includes spatial distribution of metabolites that were detected and annotated with Fourier transformation ion cyclotron resonance mass spectrometer (FTICR-MS). Data for amplicon sequencing includes the base paired 16S and ITS ribosomal RNA sequences from Miseq Illumina sequencing. All samples were collected from 2 sampling campaign October 2022 and June 2023. Collectively, these datasets enable a mechanistic evaluation of how nutrient acquisition, especially nitrogen and phosphorus, differs between shallow roots operating in soil and deep roots functioning within the fractured bedrock zone. All files are provided as comma-separated values (CSV) fies (.csv) and (GZIP) file (.gz). The compressed .gz FASTQ files can be read directly in R using the dada2 package as part of the amplicon sequence analysis workflow. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. This research was performed on a project award 60563 (https://dx.doi.org/10.46936/expl.proj.2022.60563/60008727) from the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830.

EARTH SCIENCE > AGRICULTURE > SOILS > CARBON↗
DOE OSTI2020

Demand Driven Cycamore Archetypes

Future nuclear fuel cycle options may present advantages over today’s once-through fuel cycle. Nuclear fuel cycle simulation tools assess the performance of those fuel cycles as well as the dynamics of long-term technology transitions. In many nuclear fuel cycle simulation tools, it has historically been the responsibility of the user to manually define facility deployment schemes and all facility parameters. While this is straightforward in simple fuel cycles, transitions from one fuel cycle to another can be more complex. In particular, deployment schemes for supportive fuel cycle facilities beyond the reactor become complex if the analyst desires to avoid gaps in the nuclear fuel and power supply chain during those transition scenarios. As nuclear fuel cycle analysis approaches questions regarding the feasibility and performance of the deployment schemes and technology choices during technology transition, automation of this historically manual process is necessary. The main objective of this work was to develop and demonstrate Cyclus automation capabilities toward key nuclear fuel cycle transition scenarios. While deploying reactors to meet power demand is trivial, and existed in the earliest versions of CYCLUS, automated, predictive deployment and decommissioning of other facilities is more complex. These include mining, milling, enrichment, fuel fabrication, reprocessing, and others. For example, a balanced closed fuel cycle may require ensuring that there is enough fast reactor fuel for their operation and may drive deployment of a fleet of light water reactors. This concern comprises the main challenge that drove the project effort. The Demand-Driven Cycamore Archetype project (NEUP-FY16-10512) aimed to develop CYCAMORE demand-driven deployment capabilities and thereby automate transition scenario definition. The developed software package, d3ploy, in the form of a CYCLUS Institution agent, deploys Facilities to meet the front-end and back-end demands of the fuel cycle. The University of South Carolina and the University of Illinois applied multiple algorithmic approaches to this challenge. This project developed an in situ demand-driven development schedule calculation through non-optimizing, deterministic-optimizing, and stochastic-optimizing algorithms as CYCLUS archetypes and demonstrated these new archetypes in program-supporting fuel cycle transition scenarios. Both objectives were achieved. This report documents the results and deliverables obtained toward these achievements in detail.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Integrated Fuel Cycle Materials and Chemistry Program (FY21 Plutonium Science Task Report)

Task 2 of the IFCMCP was designed to utilize vibrational spectroscopy, microscopy, X-ray diffraction, and calorimetry to explore the spectroscopic, structural, and chemical properties of plutonium compounds relevant to the nuclear fuel cycle. An important precursor to this work is production of fresh, high-quality plutonium samples. Given the health hazards and material accountability associated with plutonium, sample production is not trivial and production experiments require extensive planning and coordination by research and support staff. Further, because alpha-emissions from plutonium produce time- and dose dependent radiolysis resulting in structural defects, particularly in the presence of water, freshly prepared plutonium samples must be carefully packaged and analyzed with urgency following their production. In FY21, SRNL and UND engaged in numerous research studies involving production and subsequent characterization of plutonium dioxide, plutonium fluoride, plutonium oxalate, and plutonium nitrate. Specific efforts involving each of these compounds are described in detail in the body of this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Real-Time Optimization Workflow Status Update

Economically optimal and safe operation of integrated energy systems (IES) requires optimization at many different time scales. A real-time optimization (RTO) workflow will attempt to maximize revenue and minimize operational costs on a time scale of minutes to hours. Such a workflow requires the use of a digital twin (DT), which is a virtual representation of a physical system. The DT is updated using real-time data from the physical system, and serves as a model in an optimization framework. The optimization results are then sent back to the physical system to complete the loop. This report details the progress made in developing building blocks for a DT/RTO framework. The Risk Analysis Virtual Environment (RAVEN) platform within the Framework for Optimization of Resources and Economics (FORCE) tool suite can perform many of the tasks required for building a DT and performing RTO. The first item of this report details RAVEN enhancements that enable RAVEN workflows to be run in various environments. Data communication between the physical system and its DT is essential for successful RTO. This includes preprocessing real-time data, loading data into a data warehouse, and querying the stored data. The second section of this report describes the progress made in implementing an adapter in Python in order for Deep Lynx to handle the data communication. Typical dispatch optimization frameworks are built on linear programming (LP). The prototype RTO workflow developed in this report uses an LP problem as a part of a receding-horizon- or economic model predictive control (EMPC) based optimization. The third section of this report details the framework of an RTO workflow in which the system consists of a simple electrical storage device. A DT can be built from a reduced-order model (ROM). Integrating a ROM into a typical LP optimization framework has been challenging because most optimization packages require the user to write algebraic expressions for the system model. The final section of this report shows how an externally built RAVEN ROM can be integrated in an RTO framework by using the Python package Pyomo. This demonstrates the RTO workflow capability from a software-only perspective and is an important step in demonstrating the capability to implement an RTO workflow for a physical system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Legacy surface change analyses of the 1993 Rock Valley earthquake sequence for direct comparison to planned NA-22 underground conventional high-explosive experiments (Source Physics Experiment 3 (SPE3) - RV/DC Task 1.3 FY22 Final Report)

Recent work under two previous phases of the NNSA NA-22 Source Physics Experiment (SPE) have shown that underground chemical high-explosive experiments can produce detectable surface changes that differ in spatial extent and vertical magnitude depending on the geologic media at the site (Schultz-Fellenz et al., 2018; 2020; Crawford et al., 2021). Neither of these two prior phases of SPE identified natural earthquake-related surface effects in the same region that occurred at a similar depth as the explosive experiments for direct comparison. While earthquakes can also produce surface changes that are detectable using remote sensing data analyses, it is expected that the pattern and spatial extent of surface changes would vary between earthquakes and explosions. However, no direct-observed surface-change signature comparison between earthquakes and explosions has ever been performed. The SPE Phase 3 Rock Valley/Direct Comparison (RV/DC) program presents a unique opportunity to investigate and characterize co-occurrence of both earthquakes and explosions. In this project, we worked to address five tasks in a workflow, as follows: 1. Identify and obtain existing high-resolution legacy satellite and aerial imagery as close in time before and after the 1993 Rock Valley earthquake sequence to temporally constrain the analyses. 2. Transform these pre-earthquake and post-earthquake datasets into digital elevation models (DEMs) using geospatial analysis software packages (e.g., ArcGIS, Agisoft Metashape, and Google Earth Engine). 3. Perform DEM differencing analyses to assess and quantify earthquake-related changes from the 1993 sequence, and develop map products that visualize these analyses. 4. Use the analyses from (3) to: (a) assess spatial distribution and magnitude of surface changes due to the 1993 Rock Valley earthquake sequence, and (b) determine parameters of forthcoming, planned explosion-related surface change data collection from sensors mounted on unmanned aerial vehicles (UAVs) (e.g., spatial extent of collection, design and density of survey control, sensors to deploy, forward speed and line spacing of UAV flight lines, flight altitude). 5. Develop a summary report on the analyses, including how the analyses define parameters and identify focus areas for any future surface change analytical field campaigns related to the explosive experiment. Analyzing these legacy data and identifying whether they can detect any surface changes related to the earthquake sequence facilitates opportunities for direct signature comparison of surface change from explosions at one location, which has never previously been performed. Comparing the surface change signatures from a co-located and depth-equivalent earthquake and an explosion could help to advance remote sensing event discrimination techniques. This report summarizes the work completed toward this ambitious goal.

42 ENGINEERING↗
DOE OSTI2023

SIDIS-RC EvGen: A Monte-Carlo event generator of semi-inclusive deep inelastic scattering with the lowest-order QED radiative corrections

SIDIS-RC EvGen is a C++ standalone Monte-Carlo event generator for studies of semi-inclusive deep inelastic scattering (SIDIS) processes at medium to high lepton beam energies. In particular, the generator contains binary and library components for generating SIDIS events and calculating cross sections for unpolarized or longitudinally polarized beam and unpolarized, longitudinally or transversely polarized target. The structure of the generator incorporates transverse momentum-dependent parton distribution and fragmentation functions, whereby we obtain multi-dimensional binned simulation results, which will facilitate the extraction of important information about the three-dimensional nucleon structure from SIDIS measurements. In order to build this software, we have used recent elaborate QED calculations of the lowest-order radiative effects, applied to the leading order Born cross section in SIDIS. Here, in this paper, we provide details on the theoretical formalism as well as the construction and operation of SIDIS-RC EvGen, e.g., how we handle the event generation process and perform multi-dimensional integration. We also provide example programs, flowcharts, and numerical results on azimuthal transverse single-spin asymmetries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

GENESPACE R Package (GENESPACE) v1.0

In short, the GENESPACE pipeline conducts analysis of orthology networks, constrained within syntenic regions. Since analyses are limited to local tests conducted within syntenic blocks, GENESPACE is agnostic to ploidy, duplicated regions, inversions or other whole-genome chromosomal complexities that are common across many evolutionary lineages. This advantage allows for evolutionary tests in polyploids (e.g. switchgrass, manuscript in review), species with ancient, but retained whole-genome duplications (e.g. pecan, manuscript in prep), high levels of tandem array proliferation (e.g. eukalypts, manuscript in review) and many other factors that can confound comparative genomic analyses. The major advances of GENESPACE are three-fold: First, this is the first R package to integrate visualization and analysis of large-scale comparative genomics. R, which offers a high-level environment for graphical and statistical exploration of data, is often speed- and memory-limited and not used for computationally intensive tasks such as comparative genomics. The highly efficient C++ scripts used in GENESPACE (via data.table) permit a much faster and computationally lightweight implementation of comparative genomics than is currently available. Second, the pipeline itself is novel. To the best of our knowledge, no other program accomplishes synteny-constrained and ploidy-agnostic comparative genomics. Since nearly all plants and many animals have a history of whole-genome duplications, this is a major and necessary advance to the field. Third, GENESPACE offers high-level and intuitive multi-genome graphical outputs. The dotplots and 'riparian' plots produced herein, which are produced entirely through original R code, are publication-ready and easily customizable.

Schmutz, Jeremy↗
DOE OSTI2024

Control And Optimization Modular Modeling Application For Nuclear Deployment

The purpose of the COMMAND code is to provide a flexible, scalable tool for use in developing, integrating, and testing the technologies necessary for achieving autonomous operations of advanced nuclear reactors. The code enables users to efficiently implement custom simulations and experiments by combining key methods from different software modules. These modules are focused on: modeling and simulation tools, such as nuclear simulation tools used for high-fidelity modeling (e.g., Reactor Excursion and Leak Analysis Program [RELAP5-3D] and Monte Carlo N-Particle [MCNP]); machine learning and optimization tools (e.g., anomaly detection and data-driven modeling techniques); advanced control in its digital, high-performance, and supervisory control forms (e.g., proportional integral derivative (PID) control and model predictive control (MPC); and integration with hardware through industrial communication protocols. To ensure flexibility and scalability, COMMAND was designed to be both modular—the software “pieces” all inherit from generic building blocks and can be combined and connected to create complicated simulations—and high performing—designed for parallel processing, enabling simulations and experiments to take advantage of multi-core computers, servers, and nodes. The code is written in the Python programming language due to the language's popularity, active community, and open-source and cross-platform nature. Maintaining consistency with other simulation tools used within the nuclear energy community, users implement simulations and experiments through text input files, which define components, parameters, connections, etc., through lines of text. Given that COMMAND is written in Python, these input files are native Python scripts, and so use the standard Python structure and formatting. This also enables users to take advantage of Python's extensive package library to develop custom capabilities for their specific use cases.

Faber, Jacob [Idaho National Laboratory (INL), Ida↗
DOE OSTI2022

Post-closure Nuclear Criticality Safety Evaluations for Disposition of Criticality Control Overpacks at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) is a geological repository in southern New Mexico that provides for disposal of transuranic (TRU) wastes from atomic energy defense activities. The Sandia National Laboratories (Sandia) Report, Consideration of Nuclear Criticality When Disposing of Transuranic Waste at the Waste Isolation Pilot Plant, addresses nuclear criticality safety based on the projected inventory characteristics for the initial compliance certification application of WIPP in 1996. As the inventory, waste forms, and disposal package designs change, revised or new analyses are necessary to demonstrate acceptability for these configurations within the WIPP safety basis and compliance with 10,000-year post-closure standards of the US Environmental Protection Agency (EPA). Saylor and Scaglione evaluated criticality control overpacks (CCOs) in 2017 based on conservative assumptions for post-closure repository structural conditions with resulting effects on containers and container spacing, The Saylor and Scaglione evaluation of CCOs addressed a single waste configuration that represents the Surplus Plutonium Disposition Program’s dilute and dispose waste form and composition. This initial CCO study demonstrated that 50 grams of boron carbide (B 4 C) per CCO is sufficient to ensure post-closure criticality safety based on a well-mixed waste composition, and Oak Ridge National Laboratory (ORNL) subsequently determined that this amount of B 4 C does not require constraints on moisture or plastic present as moderator. The Saylor and Scaglione analysis conservatively assumes repository room closure that eliminates all space between fissile gram equivalent (FGE) 239 Pu masses. The close-packed array was selected based on limited availability of repository salt creep modeling results at that time. In 2019, Brickner provided additional evaluations for pipe overpack containers (POCs), building on the conservative basis provided by Saylor and Scaglione. Brickner’s 2019 analysis made use of new geomechanical data for post-closure spacing that rely on advances in repository modeling as documented in the work by Reedlunn and Bean. This current CCO evaluation for generic waste materials expands on earlier work performed at ORNL and includes evaluation of CCOs across a much broader range of possible waste compositions and geometries. This evaluation is intended to provide input for the required feature, event and process (FEP) screening to determine if post-closure criticality must be included as an event in the 10,000-year regulatory evaluation. As such, the approach to modeling post-closure criticality presented in this report has been coordinated with the Sandia team responsible for FEP screening. The resulting analysis supports disposition of fissile materials in the CCO containing up to 380 FGE 239 Pu and expands conditions acceptable for disposal of fissile material in CCOs. This evaluation builds on the methodology of Saylor and Scaglione and Brickner, using the most recently available geomechanical data for CCO spacing under salt creep compaction scenarios provided by Reedlunn and Bean. The broad range of fissile material configurations analyzed in this report are intended to account for configurations that may occur during the post-closure disposal time period, and it also includes waste configurations that are not physically possible to support analysis of conditions that influence neutron fluence.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

MTUQ: a framework for estimating moment tensors, point forces, and their uncertainties

SUMMARY We introduce MTUQ, an open-source Python package for seismic source estimation and uncertainty quantification, emphasizing flexibility and operational scalability. MTUQ provides MPI-parallelized grid search and global optimization capabilities, compatibility with 1-D and 3-D Green’s function database formats, customizable data processing, C-accelerated waveform and first-motion polarity misfit functions, and utilities for plotting seismic waveforms and visualizing misfit and likelihood surfaces. Applicability to a range of full- and constrained-moment tensor, point force, and centroid inversion problems is possible via a documented application programming interface, accompanied by example scripts and integration tests. We demonstrate the software using three different types of seismic events: (1) a 2009 intraslab earthquake near Anchorage, Alaska; (2) an episode of the 2021 Barry Arm landslide in Alaska; and (3) the 2017 Democratic People’s Republic of Korea underground nuclear test. With these events, we illustrate the well-known complementary character of body waves, surface waves, and polarities for constraining source parameters. We also convey the distinct misfit patterns that arise from each individual data type, the importance of uncertainty quantification for detecting multimodal or otherwise poorly constrained solutions, and the software’s flexible, modular design.

58 GEOSCIENCES↗