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Data Summarization and Inference at Scale

This is the final report for the DOE ASCR grant SC-0022260, Data Summarization and Inference at Scale, PI: Alex Pothen, Purdue University. The goal of the project was to solve data-intensive and compute-intensive problems in the physical sciences, engineering, information science, data science, etc. by designing and implementing new algorithms that could work with a subset of the data. The four subgoals were: (a) The solution of problems where the data is too large to be stored in the memory of a computer. In this streaming model of computation, the data arrives as a stream of elements to the computer, each element is processed as it arrives, and a decision is made to discard the data or to store it; only a small subset of the data proportional to the size of the output solution is stored, and when all the data has been streamed, a solution to the problem is computed from the stored subset. (b) The use of machine learning methods to compute solutions to data-intensive problems. The use of GPUs is critical to obtain high performance on machine learning tasks, but their memory sizes are smaller relative to that of CPUs. For large-scale problems, the data is sampled many times, and small samples are used with repetition, for robustness, to compute solutions to inference tasks. This sampling reduces the memory required to solve the problem, but attention is needed to avoid slow convergence to the solutions, and reduced accuracy of inference. We propose submodular optimization, Large Language Models, and physics-informed neural networks to enable GPU computations here. (c) Modeling and visualization of high-dimensional data using interpretable features. Clinical proteomic data sets from immunology for the detection of cancer and other diseases are temporal and high-dimensional, and algorithms for visualizing these data sets using clinically interpretable features are lacking. We propose methods that compute distances based on the optimal transportation problem and graph edit distances to address this problem. We also propose the use of optimal transport-based distances, spatial statistics, and network structure to classify image data sets, We apply these algorithms to electron micrographs of the peripheral nervous system in the digestive tract. (d) The design of data-intensive algorithms on emerging architectures, specifically, noisy, intermediate-scale quantum (NISQ) devices. Quantum computers offer the possibility of exploring large solution spaces due to the principle of superposition, but current quantum computers are limited by few qubits, short coherence times due to noise, poor interconections among the qubits, etc. We propose the use of the divide and conquer paradigm to solve large-scale problems, wherein collections of small subproblems are solved on the quantum devices, and the solutions to the subproblems are integrated into a solution for the original problem on a classical computer.

97 MATHEMATICS AND COMPUTING↗

Final Report: Optimal Model Complexity in Geological Carbon Sequestration: A Response Surface Uncertainty Analysis

The critical component of a risk assessment study in evaluating GCS is an analysis of uncertainty in CO2 modeling. In such analyses, direct numerical simulation of CO2 flow and leakage requires many time-consuming model runs. Alternatively, analytical methods have been developed which allow fast and efficient estimation of CO2 storage and leakage, although restrictive assumptions on formation rock and fluid properties are employed. In this study, an intermediate approach is proposed based on the Design of Experiment and Response Surface methodology, which consists of using a limited number of numerical simulations to estimate a prediction outcome as a combination of the most influential uncertain site properties. The methodology can be implemented within a Monte Carlo framework to efficiently assess parameter and prediction uncertainty while honoring the accuracy of numerical simulations. The choice of the uncertain properties is flexible and can include geologic parameters that influence reservoir heterogeneity, engineering parameters that influence gas trapping and migration, and reactive parameters that influence the extent of fluid/rock reactions. The method was tested and verified on modeling long-term CO2 flow, non-isothermal heat transport, and CO2 dissolution storage by coupling two-phase flow with explicit miscibility calculation using an accurate equation of state that gives rise to convective mixing of formation brine variably saturated with CO2. All simulations were performed using three-dimensional high-resolution models including a target deep saline aquifer, overlying caprock, and a shallow aquifer. To evaluate the uncertainty in representing reservoir permeability, sediment hierarchy of a heterogeneous digital stratigraphy was mapped to create multiple irregularly shape stratigraphic models of decreasing geologic resolutions: heterogeneous (reference), lithofacies, depositional environment, and a (homogeneous) geologic formation. To ensure model equivalency, all the stratigraphic models were successfully upscaled from the reference heterogeneous model for bulk flow and transport predictions (Zhang & Zhang, 2015). GCS simulation was then simulated with all models, yielding insights into the level of parameterization complexity that is needed for the accurate simulation of reservoir pore pressure, CO2 storage, leakage, footprint, and dissolution over both short (i.e., injection) and longer (monitoring) time scales. Important uncertainty parameters that impact these key performance metrics were identified for the stratigraphic models as well as for the heterogeneous model, leading to the development of reduced/simplified models at lower characterization cost that can be used for the reservoir uncertainty analysis. All the CO2 modeling was conducted using PFLOTRAN – a massively parallel, multiphase, multi-component, and reactive transport simulator developed by a multi-laboratory DOE/SciDAC (Scientific Discovery through Advanced Computing) project (Zhang et al., 2017, in review). Within the uncertainty analysis framework, increasing reservoir depth were investigated to explore its effect on the uncertainty outcomes and the potential for developing gravity-stable injection with increased storage security (Dai et al., 20126; Dai et al., 2017, in review). Finally, to accurately model CO2 fluid-rock reactions and resulting long-term storage as secondary carbonate minerals, a modified kinetic rate law for general mineral dissolution and precipitation was proposed and verified that is invariant to a scale transformation of the mineral formula weight. This new formulation will lead to more accurate assessment of mineral storage over geologic time scales (Lichtner, 2016).

58 GEOSCIENCES↗

Department of Energy - Oak Ridge Operations and URS - CH2M Oak Ridge LLC. Partnering Framework for the Cleanup of the East Tennessee Technology Park, Oak Ridge, Tennessee, USA - 12348

The cleanup and re-industrialization of the East Tennessee Technology Park (ETTP) hinges on a collaborative working relationship between the cleanup contractor and the U.S. Department of Energy's (DOE)-Oak Ridge Office (ORO). A Partnering Framework document was signed on June 30, 2011, with an ultimate goal of completing the contract scope of work ahead of schedule and under budget. This partnering process was the first time that DOE and its contractor, jointly developed and signed such an agreement before the contractor assumed management responsibilities of the Site. A strong desire of both parties to utilize a partnering approach in the performance of their respective responsibilities is evident. The Partnering Framework was modeled after a partnering process employed by the California Department of Transportation, Division of Construction. This partnering process has been used successfully by the California Department of Transportation and its major contractors for many years with great success. The partnering process used at ETTP was a phased approach. First, a Partnering Framework document was developed and signed June 30, 2011, by the Partnering Sponsors, the two leaders of the ETTP cleanup and re-industrialization project, the DOE-ORO Assistant Manager for Environmental Management and the contractor's President and Program Manager. In this way the partnering process could begin when the contactor assumed ETTP Site management responsibilities on August 1, 2011. The Partnering Framework then set the stage for the second phase of the partnering process which would be development of the Partnering Agreement and the kick-off of the first of a number of facilitated Partnering Workshops. Key elements of the Partnering Framework document include: (1) a statement of commitment which affirms the desire of both parties to work collaboratively toward the cleanup and re-industrialization of the ETTP Site; (2) a vision which describes both parties ultimate goal of safe, efficient cleanup, and (3) an implementation section which describes how the partnering process will be conducted, as well as how disputes will be managed. The signed Partnering Framework and Partnering Agreement provide the needed foundation of the safe and cost-effective cleanup and re-industrialization of the ETTP Site. The benefits of partnering have already been observed as the Partnering Teams effectively addressed a number of early contract and project challenges such as funding reductions and progress in resolving Material Differences. Based, in part of the successes achieved as a result of the partnering between UCOR and DOE-ORO, UCOR and DOE-ORO are extending this partnering approach to a number of the ETTP Site stakeholders. For example, DOE-ORO, UCOR and CROET signed a Partnering Agreement on November 3, 2011. This Partnering Agreement affirms the parties' commitment to work collaboratively to re-industrialize the ETTP Site. Both DOE-ORO and UCOR are looking to extend this partnering approach with other Site stakeholders such as its employees, its subcontractors, the Oak Ridge National Laboratory and the Y-12 Security Complex in the future. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Effects of Heterogeneities on Seismic Wave Propagation in the Climax Stock

The Comprehensive Nuclear Test-Ban Treaty requires the ability to detect low-yield (less than 150kton) nuclear events. This kind of monitoring can only be done seismically on a regional scale (within 2000km). At this level, it is difficult to distinguish between low-yield nuclear events and non-nuclear events of similar magnitude. In order to confidently identify a nuclear event, a more detailed understanding of nuclear seismic sources is needed. In particular, it is important to know the effects of local geology on the seismic signal. This study focuses on P-wave velocity in heterogeneous granitoid. The Source Physics Experiment (SPE) is currently performing low-yield tests with chemical explosives at the Nevada National Security Site (NNSS). The exact test site was chosen to be in the Climax Stock, a cretaceous granodiorite and quartz-monzonite pluton located in Area 15 of the NNSS. It has been used in the past for the Hard Hat and Pile Driver nuclear tests, which provided legacy data that can be used to simulate wave propagation. The Climax Stock was originally chosen as the site of the SPE partly because of its assumed homogeneity. It has since been discovered that the area of the stock where the SPE tests are being performed contains a perched water table. In addition, the stock is known to contain an extensive network of faults, joints, and fractures, but the exact effect of these structural features on seismic wave velocity is not fully understood. The SPE tests are designed to seismically capture the explosion phenomena from the near- to the far-field transition of the seismic waveform. In the first SPE experiment, 100kg of chemical explosives were set off at a depth of 55m. The blast was recorded with an array of sensors and diagnostics, including accelerometers, geophones, rotational sensors, short-period and broadband seismic sensors, Continuous Reflectometry for Radius vs. Time Experiment, Time of Arrival, Velocity of Detonation, and infrasound sensors. The focus of this study is two-fold: (1) the geophone array that was focused over the SPE shot and (2) a high-resolution seismic profile that was recently acquired at the field site. The geophone array was placed radially around the SPE shot in five directions with 100m spacing and out to a distance of 2 km. The high-resolution profile was about 475m in length with station and shot spacing of 5m using a 7000lb mini-vibe as a source. In both data sets, the first arrivals will be used to develop velocity models. For the geophone array, 1-D P-wave velocity models will be developed to determine an average apparent velocity of the Climax Stock. The high-resolution data will be used to develop a 2-D P-wave velocity model along the seismic profile. This is in an effort to elucidate the water table in more detail and provide additional information on the near-surface structure. These results will be used in the overall modeling effort to fully characterize the test bed and develop a physics-based model to simulate seismic energy from the SPE events.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

ASCR Cybersecurity for Scientific Computing Integrity - Research Pathways and Ideas Workshop

At the request of the U.S. Department of Energy's (DOE) Office of Science (SC) Advanced Scientific Computing Research (ASCR) program office, a workshop was held June 2-3, 2015, in Gaithersburg, MD, to identify potential long term (10 to +20 year) cybersecurity fundamental basic research and development challenges, strategies and roadmap facing future high performance computing (HPC), networks, data centers, and extreme-scale scientific user facilities. This workshop was a follow-on to the workshop held January 7-9, 2015, in Rockville, MD, that examined higher level ideas about scientific computing integrity specific to the mission of the DOE Office of Science. Issues included research computation and simulation that takes place on ASCR computing facilities and networks, as well as network-connected scientific instruments, such as those run by various DOE Office of Science programs. Workshop participants included researchers and operational staff from DOE national laboratories, as well as academic researchers and industry experts. Participants were selected based on the submission of abstracts relating to the topics discussed in the previous workshop report [1] and also from other ASCR reports, including "Abstract Machine Models and Proxy Architectures for Exascale Computing" [27], the DOE "Preliminary Conceptual Design for an Exascale Computing Initiative" [28], and the January 2015 machine learning workshop [29]. The workshop was also attended by several observers from DOE and other government agencies. The workshop was divided into three topic areas: (1) Trustworthy Supercomputing, (2) Extreme-Scale Data, Knowledge, and Analytics for Understanding and Improving Cybersecurity, and (3) Trust within High-end Networking and Data Centers. Participants were divided into three corresponding teams based on the category of their abstracts. The workshop began with a series of talks from the program manager and workshop chair, followed by the leaders for each of the three topics and a representative of each of the four major DOE Office of Science Advanced Scientific Computing Research Facilities: the Argonne Leadership Computing Facility (ALCF), the Energy Sciences Network (ESnet), the National Energy Research Scientific Computing Center (NERSC), and the Oak Ridge Leadership Computing Facility (OLCF). The rest of the workshop consisted of topical breakout discussions and focused writing periods that produced much of this report.

97 MATHEMATICS AND COMPUTING↗

Data Intensive Architecture for Scalable Cyber Analytics

Cyber analysts are tasked with the identification and mitigation of network exploits and threats. These compromises are difficult to identify due to the characteristics of cyber communication, the volume of traffic, and the duration of possible attack. In this paper, we describe a prototype implementation designed to provide cyber analysts an environment where they can interactively explore a month’s worth of cyber security data. This prototype utilized On-Line Analytical Processing (OLAP) techniques to present a data cube to the analysts. The cube provides a summary of the data, allowing trends to be easily identified as well as the ability to easily pull up the original records comprising an event of interest. The cube was built using SQL Server Analysis Services (SSAS), with the interface to the cube provided by Tableau. This software infrastructure was supported by a novel hardware architecture comprising a Netezza TwinFin® for the underlying data warehouse and a cube server with a FusionIO drive hosting the data cube. We evaluated this environment on a month’s worth of artificial, but realistic, data using multiple queries provided by our cyber analysts. As our results indicate, OLAP technology has progressed to the point where it is in a unique position to provide novel insights to cyber analysts, as long as it is supported by an appropriate data intensive architecture.

Olsen, Bryan K.↗

Transitioning from Cobalt-60 to X-Ray or E-Beam for Medical Sterilization: Filling Data and Education Gaps

The Office of Radiological Security (ORS) within the U.S. DOE’s National Nuclear Security Administration (NNSA) is charged to “work with government, law enforcement, and businesses across the globe to protect radioactive sources used for medical, research, and commercial purposes; remove and dispose of disused radioactive sources; and reduce the global reliance on high activity radioactive sources through the promotion of viable non-radioisotopic alternative technologies.” In this effort, the NNSA/ORS, along with the Office of Defense Nuclear Nonproliferation R&D, has been working with government and private entities that utilize gamma-ray irradiators in areas that include blood irradiation, radiotherapy, biology research, well logging, and radiation processing to consider alternative technologies that do not depend upon radioactive materials. In the medical device industry, nearly 50% of products are sterilized with ethylene oxide, 40.5% with cobalt-60 gamma-rays, 4.5% with electron-beam (e-beam), and <1% with X-ray.(1,2) The cobalt-60 irradiation facilities use an estimated 150 MCi of isotope to sterilize approximately 200 million cubic feet of product annually.(3) Due to growing safety regulations governing cobalt-60 use, continued advancements in e-beam and X-ray accelerator technology, and the greater irradiation durations and costs for cobalt-60 irradiation compared to e-beam and X-ray, switching to these non-radionuclide modalities is increasingly economically competitive. However, this breakdown of 40.5% cobalt-60 and 5.5% accelerator for product sterilization illustrates the difficulty that market forces and industry players have had in overcoming barriers in transitioning to non-nuclide alternatives. Besides those associated with construction of new e-beam and X-ray facilities, significant financial and regulatory obstacles are also associated with the irradiation and comprehensive testing of product constituent polymers and elastomers. The standards associated with product material performance testing are the Association for the Advancement of Medical Instrumentation (AAMI) Technical Information Report 17 (TIR 17), and its referenced American Society for Testing and Materials (ASTM) polymer testing standards. In the study now underway, and the subject of this article, the NNSA/ORS provided R&D funding to the Pacific Northwest National Laboratory (PNNL) in partnership with university researchers, leading medical product manufacturers, accelerator manufacturers, and contract sterilizers. The resulting Team Nablo (in memory of Sam Nablo) includes individuals representing PNNL, Becton Dickinson (BD), Johnson & Johnson, Stryker, Texas A&M University (TAMU), Steri-Tek, Mevex, Ion Beam Applications (IBA), and Sterigenics. The goals of this study are to 1) Identify specific polymer and/or elastomer-based medical products that are currently sterilized with gamma-rays, and for which there are data gaps and would be of greatest industry impact, 2) Work with relevant ASTM subcommittees for guidance and for potential standard revision, 3) Work with an appropriate Food & Drug Administration (FDA) office for potential collaboration on a guidance document for device manufacturers, 4) Measure the physical effects that product materials exhibit when they are given sterilization-level radiation doses from cobalt-60, e-beam or X-ray, and determine whether these effects would preclude the use of e-beam or X-ray for sterilization, 5) Communicate the resulting scientific datasets and findings via industry conferences, peer-reviewed journals, and relevant trade magazines, and 6) Post the resulting datasets on a publicly accessible website, which can be built on in future years. The end objective is to identify technical barriers preventing the adoption of X-ray and e-beam technologies, and share the results to encourage X-ray and e-beam adoption where feasible.

sterilization, alternate technologies, gamma, X-ra↗

Powering the Blue Economy: Progress Exploring Marine Renewable Energy Integration With Ocean Observations

The blue economy is a dynamic and rapidly growing movement that captures the interplay between economic, social, and ecological sustainability of the ocean and encompasses numerous maritime sectors and activities (e.g., commerce and trade; living resources; renewable energy; minerals, materials, and freshwater; and ocean health and data). The demand for ocean data to inform scientific, risk reduction, and national security needs is leading to a large increase in the number of deployed ocean observation and monitoring systems, most of which require increased power. Because ocean observation systems are often placed in remote locations, they primarily rely on energy storage (or in some cases in situ energy generation) to power instruments and equipment, which imposes limits on sampling rates, deployment times, and spatiotemporal resolution of data. The U.S. Department of Energy Water Power Technologies Office is exploring the potential for marine renewable energy (MRE) devices (largely wave and tidal energy converters) to provide power to support multiple blue economy opportunities. A portion of these opportunities focus on power at sea markets for providing power in off-grid and offshore locations to support a variety of ocean-based activities, including ocean observation and navigation, underwater vehicle charging, marine aquaculture, marine algae farming, and seawater mining. Initially, research has focused on better understanding how and where MRE can provide a consistent source of reliable power to extend ocean observing missions, including operation of autonomous underwater vehicles. Online surveys as well as phone and inperson interviews were conducted with experts in the field of ocean observing systems and observatories to gather end-user requirements, determine energy needs, identify opportunities for codevelopment, and pinpoint constraints for MRE to meet those needs. The surveys and interviews provided feedback on the potential for powering devices and vehicles using MRE, including identifying common themes and challenges that will inform foundational research and development steps needed to advance the integration of MRE with ocean observing systems. In most cases, additional power generation on the order of watts was identified as significantly beneficial to enhancing ocean observations capabilities.

marine renewable energy, powering the blue economy↗

Performance Evaluation of AG-1 FC HEPA Filters and Medium in Nuclear Complex Facilities - 20434

High Efficiency Particulate Air (HEPA) filters are credited as the final barrier against the release of radioactive aerosol contamination in nearly every operating U. S. Department of Energy (DOE) and National Nuclear Security Agency (NNSA) nuclear facility. The Institute for Clean Energy Technology (ICET) at Mississippi State University maintains a research program that studies various aspects of these components of containment systems and seeks to answer key questions from across the industry. This programmatic overview will include results from recent and ongoing studies, including a study on filter design and performance envelope, degradation due to aging or fatigue, fire event impact on HEPA filters, and accelerated aging of medium and component parts. ICET has completed a study helping to define the threshold for combined elevated temperature and relative humidity resistance of separator style and separator-less style HEPA filters that are used in DOE complexes. The study provides experimental data that considers elevated temperature, elevated relative humidity (RH), and target differential pressure (dP) in an attempt to gain a better understanding or more comprehensive insight into the operating envelope of different configurations of ASME (American Society for Mechanical Engineers) AG-1 Section FC filters. Test variables including air temperature ranges of 48.88 deg. C, 54.44 deg. C, or 60 deg. C (120, 130, or 140 deg. F); air RH ranges including 60-70%, 80%, or 90+% with initial filter dP of either 497.68 Pa, 746.52 Pa, or 995.36 Pa (2 inches water column (in. w. c.), 3 in. w. c., or 4 in. w. c.) included for full bracketing of each set of conditions. A study examining the effects of aging and fatigue on nuclear grade HEPA filters and medium elucidates the physical properties of media along with testing of new and aged ASME AG-1 HEPA filters. In addition to performing autopsies of the tested, aged filters to help better understand the service life of their performance, newly designed accelerated aging chambers allow new medium to undergo accelerated aging and exposure treatments. Evaluation of degradation in physical properties and functionality requires a high population of aged filters of different ages, designs, manufacturers, and operational histories. The limited availability of this population and the impropriety of looking solely at formulations and components from past years requires experimental design that will provide foresight into future filter performance. This undertaking therefore involves not only properties analysis of aged medium from different operational histories, ages, designs, and manufacturers, but also prescience in analytical goals via accelerated aging studies of newly manufactured media. A more complete understanding of the mechanisms of degradation from past formulations as well as current and future formulations is possible. Accelerated Aging of newly manufactured media utilizes exposure treatments based on the Arrhenius equation to artificially age medium and therefore glimpse into the future. Evaluation of current media properties This testing allows for the comparison of performance and durability of new filters under upset or design basis conditions with aged filters that were in service under ambient conditions and other aged filters retained in storage. Susceptibility of HEPA filters to the effects of combustion byproducts, heat, and water is also being studied in an attempt to gain understanding on the prevention of filter failures during fire events in nuclear facilities. ICET seeks to determine the effect of filter performance due to smoke loading using characterized smoke from variable fuel compositions, geometries, and loads; the smoke capacity of various filters with different burning conditions, heat release rates and transport, as well as mass transport from the air stream will be studied in low flow containment systems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Characterization of a spectroscopic detector for application in x-ray computed tomography

Recent advances in cadmium telluride (CdTe) energy-discriminating pixelated detectors have enabled the possibility of Multi-Spectral X-ray Computed Tomography (MSXCT) to incorporate spectroscopic information into CT. MultiX ME 100 V2 is a CdTe-based spectroscopic x-ray detector array capable of recording energies from 20 to 160 keV in 1.1 keV energy bin increments. Hardware and software have been designed to perform radiographic and computed tomography tasks with this spectroscopic detector. Energy calibration is examined using the end-point energy of a bremsstrahlung spectrum and radioisotope spectral lines. When measuring the spectrum from Am-241 across 500 detector elements, the standard deviation of the peak-location and FWHM measurements are ±0.4 and ±0.6 keV, respectively. As these values are within the energy bin size (1.1 keV), detector elements are consistent with each other. The count rate is characterized, using a nonparalyzable model with a dead time of 64 ± 5 ns. This is consistent with the manufacturer’s quoted per detector-element linear-deviation at 2 Mpps (million photons per sec) of 8.9% (typical) and 12% (max). When comparing measured and simulated spectra, a low-energy tail is visible in the measured data due to the spectral response of the detector. If no valid photon detections are expected in the low-energy tail, then a background subtraction may be applied to allow for a possible first-order correction. If photons are expected in the low-energy tail, a detailed model must be implemented. A radiograph of an aluminum step wedge with a maximum height of about 20 mm shows an underestimation of attenuation by about 10% at 60 keV. This error is due to partial energy deposition from higher-energy (> 60 keV) photons into a lower-energy (~60 keV) bin, reducing the apparent attenuation. A radiograph of a PTFE cylinder taken using a bremsstrahlung spectrum from an x-ray voltage of 100 kV filtered by 1.3 mm Cu is reconstructed using Abel inversion. As no counts are expected in the low energy tail, a first order background correction is applied to the spectrum. The measured linear attenuation coefficient (LAC) is within 10% of the expected value in the 60 to 100 keV range. Below 60 keV, low counts in the corrected spectrum and partial energy deposition from incident photons of energy greater than 60 keV into energy bins below 60 keV impact the LAC measurements. This report ends with a demonstration of the tomographic capability of the system. The quantitative understanding of the detector developed in this report will enable further study in evaluating the system for characterization of an object’s chemical make-up for industrial and security purposes.

36 MATERIALS SCIENCE↗

A Higher Fidelity Cost Analysis of Wind and Uranium from Seawater Acquisition symbiotic Infrastructure

The vastness of the worlds oceans makes the low concentration of naturally existing uranium, 3.3 ppb, appealing as a recoverable natural resource. Although ample uranium is available currently through conventional means, uranium from seawater is a widely studied topic due to the long term security it can assure the nuclear fuel cycle. It is important to mention that seawater uranium is not meant to act as a direct competitor to terrestrial uranium, but instead create a cost ceiling that provides economic stability and potential savings. Additionally, seawater uranium could circumvent some of the environmental impacts associated with recovery of any land based resource. The system currently studied by a nation-wide consortium of national lab and university partners involves the passive recovery of uranium using polymer based adsorbents. High Density Polyethylene fibers undergo a radiation induced graft co-polymerization process involving amidoxime, to attract uranium, and a polar co-monomer to increase hydrophilicity. After further chemical conditioning adsorbent fibers are braided into 60 meter strands for marine deployment. Braids are moored to the ocean floor for the duration of their soaking campaign. After sufficient seawater exposure they are winched up so the adsorbed uranium may be eluted off the braids. This deployment and elution process is repeated multiple times before the adsorbent's ultimate disposal, where its lifetime is dictated by the degradation it suffers with each re-cycle. Previous economic analyses have identified the adsorbent production and mooring as the most expensive components of the recovery process. Therefore, a later publication by Picard et al. proposed an alternative deployment method in an effort to reduce seawater uranium production cost. The Wind and Uranium from Seawater Acquisition symbiotic Infrastructure (WUSABI) couples uranium recovery with off shore wind to reduce mooring capital cost. The uranium harvesting structure attached to the underwater base of the wind turbine supports elution tanks and an adsorbent pulley system. This allows for a nearly autonomous mooring and elution procedure as adsorbent is in constant motion, reaching the elution tanks at the end of its soaking campaign. Although the original publication did include a short economic section, further analysis was carried out to provide a higher fidelity production cost estimate for uranium recovered by this system. Sufficient detail was provided regarding the capital and operating costs of the novel uranium harvesting units. The adsorbent production and uranium elution and purification steps however were estimated by simpler methods, for example applying a previously reported cost for producing a unit mass of adsorbent. This methodology, although satisfactory for the zeroth-order approximation desired in the original publication, overlooks many of the complexities and feedbacks embedded in the full cost model, which are necessary to provide a more accurate estimate. Perhaps more importantly, given the constant updates regarding adsorbent synthesis and performance this value quickly become outdated. Syncing an improved estimate for the WUSABI harvesting units with the existing economic analysis for adsorbent production and elution, which evolves in tandem with the technology, provides a more robust production cost estimate that will remain current over time. In addition to the updates and higher level of detail provided in this independent analysis, consistency in methodology allows for accurate comparison of uranium production costs across recovery methods. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

Model America: Data and Models for every U.S. Building

The 5-year goal of the “Model America” concept was to generate a model of every building in the United States. This data repository delivers on that goal with "Model America v1". Oak Ridge National Laboratory (ORNL) has developed the Automatic Building Energy Modeling (AutoBEM) software suite to process multiple types of data, extract building-specific descriptors, generate building energy models, and simulate them on High Performance Computing (HPC) resources. For more information, see AutoBEM-related publications (bit.ly/AutoBEM). There were 125,715,609 buildings detected in the United States. Of this number, 122,146,671 (97.2%) buildings resulted in a successful generation and simulation of a building energy model. This dataset includes the full 125 million buildings. Future updates may include additional buildings, data improvements, or other algorithmic model enhancements in "Model America v2". This dataset contains OSM and IDF zip files for every U.S. county. Each zip file contains the generated buildings from that county. The .csv input data contains the following data fields: 1. ID - the Unique Building Identifier (UBID), generated using the Pacific Northwest National Laboratory (PNNL) BuildingID framework 2. Centroid - building center location in latitude/longitude (from Footprint2D) 3. Footprint2D - building polygon of 2D footprint (lat1/lon1_lat2/lon2_...) 4. State_abbr - state name 5. Area - estimate of total conditioned floor area (ft2) 6. Area2D - footprint area (ft2) 7. Height - building height (ft) 8. NumFloors - number of floors (above-grade) 9. WWR_surfaces - percent of each facade (pair of points from Footprint2D) covered by fenestration/windows (average 14.5% for residential, 40% for commercial buildings) 10. CZ - ASHRAE Climate Zone designation 11. BuildingType - DOE prototype building designation (IECC=residential) as implemented by OpenStudio-standards 12. Standard - building vintage This data is made free and openly available in hopes of stimulating any simulation-informed use case. Data is provided as-is with no warranties, express or implied, regarding fitness for a particular purpose. We wish to thank our sponsors which include Oak Ridge National Laboratory (ORNL) Laboratory Directed Research and Development (LDRD), U.S. Dept. of Energy’s (DOE) Building Technologies Office (BTO), Office of Electricity (OE), Biological and Environmental Research (BER), and National Nuclear Security Administration (NNSA). Update (September 23, 2025): We corrected the ID field in all state-level.csv input files to ensure one-to-one consistency with the corresponding .osm and .idf output files. The schema and file structure are unchanged; only the values in the ID column were modified. No files were added or removed, and the .zip bundles (containing .osm / .idf) are unchanged. The corrected .csv inputs were re-extracted in March 2025 from the original data generated ~ 2021 (Theta supercomputer runs), and published here to align input IDs with model outputs. Update (September 6, 2026): The Model America dataset was updated to replace the previous building ID field with the Unique Building Identifier (UBID), using the Pacific Northwest National Laboratory (PNNL) BuildingID framework. UBIDs provide standardized, location-based identifiers for individual building footprints and improve interoperability with other building and geospatial datasets. The data files containing the previous building identifiers were updated to include UBIDs. This update standardizes building identification; the underlying Model America building characteristics and energy simulation results were not recomputed as part of this update.

54 ENVIRONMENTAL SCIENCES↗

MCNP6 Study of Spatial Fidelity Required for ROC Curve Convergence

The detection of special nuclear material at ports and borders is one of the primary missions of the Department of Homeland Security's (DHS) Domestic Nuclear Detection Office (DNDO). In support of this mission a large-scale modeling and simulation effort has been undertaken with the goal of providing a comprehensive tool-kit that addresses the complexity of problems involved with developing and maintaining technologies deployed to global nuclear detection architecture (GNDA) nodes. An important objective of DNDO's mission is to characterize detector system performance before deployment. In the effort to support this mission, the latest version of MCNP has been used to perform detectability studies of highly enriched uranium (HEU) to populate a database that will be used for the tool-kit. The characterization method used in the implementation of the database is the receiver operating characteristic (ROC). A ROC curve shows the limits of detectability of a given system as well as an overall metric of the efficacy of a detection system. This is accomplished by comparing total detector count distributions to the count distribution produced by background alone. For an in-depth explanation of the theory behind the MCNP production of ROC curves please refer to the paper, 'How To Use The Receiver Operating Characteristic Tally Option in MCNP6'. Building a useful database requires an expansive parameter space. The current tool-kit use nine parameters, which if varied with just 5 options each, results in nearly two million simulations to run. Depending on the set of parameters these simulations can take a few hours or a few weeks to complete. This computational cost necessitates the use of scaling algorithms to interpolate between the data contained in the database. The tool-kit employs a discrete event method to simulate the movement and detector response of special nuclear material (SNM) through a GNDA node. Given the nature of a discrete event simulation, constant motion of SNM must be split up in to discrete spatial detection points. The fidelity required of the spatial splitting to achieve a properly converged answer is investigated here for a neutron detection system. The detector used was a SNAP-3 neutron detector in front of a sphere of SNM in the presence of background radiation. A parameter study has been performed to determine the spatial fidelity required for ROC curve convergence for moving objects in a discrete event simulator. It appears that 5 points is the minimum number of detection points with 7 points needed for one of the parameter sets. The convergence worsens with increases to detection length but appears to improve with increasing detector distance. These results will help future work involving quantifying the accuracy based on given tolerances and parameters. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Assessment of CO 2 Storage Resources in Depleted Oil and Gas Fields in the Ship Shoal Area, Gulf of Mexico

The Gulf of Mexico is one of the most important regions in the United States for energy resources and infrastructure. Gulf of Mexico federal offshore oil and gas production accounts for 17% of total U.S. crude oil production and 5% of total U.S. gas production (EIA Gulf of Mexico Fact Sheet). This region presents an excellent combination of high need and significant opportunity for large scale geologic storage of CO 2 . The Ship Shoal Area is located about 20 miles offshore Louisiana within the Gulf Coast federal waters. Miocene and Pliocene sediments in the Ship Shoal Area are proven to provide excellent and secure traps for oil and gas. The Ship Shoal Area contains a large number of depleted oil and gas fields either currently abandoned, or planned for abandonment by 2025, which may provide very significant potential CO 2 storage capacity. GeoMechanics Technologies conducted a comprehensive research project to better characterize Neogene sediments in the Ship Shoal Area for high volume CO 2 storage. The data generated from literature, well data, well log, and formation evaluation were input into Rockwork 16 geologic software to create a detailed geologic model for the Ship Shoal study area. The geologic grids were then fed into TOUGH2, the gas migration model software and FLAC 3D, the geomechanical model software. The fluid flow modeling for both the Miocene and Pliocene simulation from both Block 107 and Block 84 indicated that Pliocene and Miocene are a good reservoir for the CO 2 sequestration. Thirty years of CO 2 injection (at a rate of 1 million metric tons CO 2 per year) and 30 years of observation simulations were run with the fluid flow modeling. The 3D geomechanical modeling for Ship Shoal Block 107 and Block 84 were developed to evaluate induced surface deformation and potential fault reactivation after 30 years CO 2 injection at base of Pliocene and at upper Miocene injection locations. Evaluation results indicate low to no risks for fault slips or fault reactivation. Twelve well bores and 76 well bores for Ship Shoal Blocks 84 and 107 respectively were reviewed for their cement history. Most wells (57 out of 76 and 7 out of 12 wells in Ship Shoal Block 107 and 84 respectively) have good integrity. Nineteen and 5 wells (in Ship Shoal Block 107 and 84 respectively) with no top plug, incomplete cement or Plug and Abandonment information are given yellow cautionary indicators. These cautionary wells may provide leakage paths of CO 2 through the well bores to the USDWs. Using our Quantitative Risk & Decision Analysis Tool (QRDAT) for caprock integrity evaluation, we compared Ship Shoal’s risk to that of In Salah, Sleipner, Kevin Dome, Loudon, Illinois Industrial CCS and Wilmington Graben. We found the risk at the Ship Shoal Blocks 84 and 107 fields are similar to the known CO 2 active sequestration sites, but lower than the Wilmington Graben turbidities offshore California studied site. The risk of natural seismicity in the Gulf of Mexico is relatively low. Geomechanics Technologies has documented the top 25 CO 2 emission sources within the close proximity of the Ship Shoal Block 84 and 107 fields. All the offshore and onshore pipelines have been digitized and can be viewed in an interactive website (http://www.geomechanicstech.com/shipshoal.html). We also performed a feasibility study on the potential for converting existing oil or gas pipelines for CO 2 transport. There are abandoned, idled and retired onshore and offshore pipelines. However, there is no standard specification for maximum pipeline pressures needed for CO 2 transport. It is a function of design, materials, and testing provided; thus it will be the responsibility of the pipeline operator to correctly determine, maintain and operate within the limits of the pipelines. There are a few transit corridors extending from onshore Louisiana (Cailou Bay) to offshore trunk-lines. The cost for constructing a pipeline has increased about 46% from 2015 to an average cost of $5,064,046 per mile in 2016. We use the NETL CO 2 storage resource mass estimate to calculate the potential resources for Ship Shoal Block 84 and 107 fields using the depleted oil and gas reservoir volume and sand volume generated from our geologic modeling. The estimated storage resource results are greater when using the sand volumes derived through geologic modeling than the oil and gas reservoir data. The difference is due to the depleted oil and gas reservoir information not accounting for the water-flooded sand located below the oil/gas-water contact or unproductive sand units. Resource calculation using the sand volume obtained through geologic modeling overestimate the storage capacity as the model accounts for all sand within the formation, not just the interconnected sand.

02 PETROLEUM↗

Pre-Shot Simulations of Near-Field and Far-Field Ground Motion for the Source Physics Experiment (SPE) Explosions at the Climax Stock, Nevada National Security Site: SPE3

The Source Physics Experiment (SPE) is designed to improve ground motion prediction capabilities for underground nuclear testing through the development of new physics-based models together with validation via new chemical explosion data. The SPE shots consist of different size and depth chemical explosions in a granite borehole at the Climax Stock on the Nevada National Security Site (NNSS). The third shot in the series (SPE3) will be the same size (1000 kg TNT equivalent) and depth (45 m canister centroid) as the previous shot (SPE2). The main purpose of the SPE3 is to investigate the effects of the damage zone caused by the SPE2 chemical explosion on the SPE3 explosion, keeping all other parameters (e.g. size, depth, explosive type) the same. This SPE3 pre-shot report addresses progress made in simulation of the expected wavefield in the both the near- and the far-field. In this report we consider the far-field to be where seismic wave motion can be characterized by elastic or visco-elastic approximations, in contrast to the near-field where other, often non-linear effects, play a major role. The current simulations build on previous work from the SPE1 and SPE2 shots. The simulations are intended to highlight differences between SPE2 and SPE3 using a variety to approximations intended to mimic the expected effect of the damage zone. The simplest physics of damage zone effects suggest changes in the source region material properties (density, velocity), and in the yield strength (coupling) of the rock, should both impact the far-field signal. We can illustrate this in a simplistic way for P-waves in Figure A using the empirical Mueller-Muphy (1971) far-field explosion model (MM). First if the SPE2 explosion-induced damage reduces velocities and densities without affecting the yield strength or coupling, then by energy conservation the amplitudes for SPE 3 would increase as shown in the top of Figure A. Similarly if the explosion induced damage increased density (say by compacting pore space) the amplitude would decrease. This impedance effect, where the product of the density, wave-velocity, and ground-velocity squared is conserved, is well known. The second and harder effect to quantify, are changes in the energy coupling or yield strength. In the simple MM model this is represented by the coupling factor between cavity radius and yield. If we assume the granite was slightly weakened by SPE2 such that the cavity radius increases slightly then the overall amplitudes of SPE3 decrease relative to SPE2 as shown in the bottom of Figure A. In reality both effects, may exist due to the damage zone, and furthermore we know they are interrelated in complex ways. For S-waves we expect even more complex effects due to motion on joints and faults. For this reason we are developing physics-based near field simulation models coupled to far-field propagation codes to predict the overall effects of changes in the source emplacement region on observed signals. Near-field simulations have been performed using the Eulerian code (GEODYN). An ensemble model, calibrated to match records from past large-scale nuclear events is used. Both 2D axisymmetric (no faults) and fully three-dimensional GEODYN calculations (with /without faults) were conducted in which the damage zones sustained by SPE2 are retained as the initial condition for the SPE3 calculations. The results indicate that the waveform peak amplitudes are slightly decayed since the ensemble model includes no softening mechanism. The pulse widths are reduced, indicating the energy is dissipated more by the damage zone as expected. The dominant motions calculated in all the scenarios are spherically symmetric and non-spherical components are small as seen for the SPE2 calculations. The arrival time of the SPE3 waveform at the boreholes is shorter than SPE2 due to compaction during the previous explosion. As shown in the SPE 1 and 2 observations shear waves are generated, indicating the potential contributions from the induced motion on distributed joints. The effects of joints are evaluated using the Lagrangian hydrocode (GEODYN-L), which was benchmarked against the GEODYN calculations for the ensemble model. A new granite model calibrated for samples from the SPE site is used. The new model includes effects of poroelasticity and water saturation and may be scaled allowing application to both small and large scales. Parametric tests were performed to evaluate the effect of joints within the granite and the results demonstrate that in situ joints introduce anisotropy and significant tangential motions.

58 GEOSCIENCES↗

Alternating Direction Decomposition with Strong Bounding and Convexification (ADDSBC) for Solving Security Constrained AC Unit Commitment Problems

This project aims to develop efficient and robust computational methods for solving the security-constrained unit commitment and alternating current optimal power flow problem (SC-UC-ACOPF). The SC-UC-ACOPF problem is at the center of the short-term operation of the U.S. Power Grid. It is solved every week, every day, and every 10 minutes to plan for the optimal action of electricity generation and consumption by minimizing the generation cost and maintaining power system reliability against potential disruptions of equipment failures. In mathematical terms, SC-UC-ACOPF is a challenging large-scale mixed-integer nonlinear optimization model. This means that the decisions involve both discrete variables, e.g. the turning on and off of generators and switching of transmission lines and transformers, and continuous decisions, e.g. the amount of energy generated by each generator and the power flows in the power grid. The physics of the power flow is described by nonlinear equations involving real and reactive power and bus voltages. Another key feature is the large number of contingencies, i.e. the system needs to stay reliable in face of failure of any one equipment, such as transmission lines and generators. The U.S. power grids are extremely complicated and large scale with more than 5,000 generators, 50,000 buses, and 100,000 high-voltage transmission lines, making the SC-UC-ACOPF a very large-scale computation challenge. The research developed in this project aims to solve the SC-UC-ACOPF problems in the three timescales, i.e. weekly, daily, and every 10-min. The proposed computational methods are built on a principled algorithmic approach of decomposition and penalization. More specifically, the algorithm develops spatial and temporal decomposition by exploiting the strong temporal coupling and weak spatial coupling of the UC problem and the complementary feature, i.e. weak temporal coupling and strong spatial coupling of the ACOPF problem. The algorithm also leverages recent progresses in strong convex relaxation of ACOPF. A unique feature of the proposed approach is that it generates a valid, global upper bound on the optimal maximum profit. In this way, a global optimality gap is available to measure the quality of the solution. To further speed up computation, the research team has developed a plethora of effective heuristics to strengthen the iterative penalty-based decomposition framework. For instance, a heuristic is developed to construct inner approximations of the time coupling constraints within the time decoupled problems. Contingencies are pre-screened and low-rank matrix computation is exploited to find the almost unique solution to each contingency. A novel heuristic for line switching is proposed and tested with positive impacts on instances where line switching is beneficial. Taking a systematic approach and carefully handling every detail of the problem pays off. The TIM-GO’s performance throughout the trials and the final event was stellar. TIM-GO garnered the second highest total prize money and is ranked in the top three positions across all categories of comparison.

97 MATHEMATICS AND COMPUTING↗

Data-driven cyber attack detection and mitigation for decentralized wide-area protection and control in smart grids

Modern power systems have already evolved into complicated cyber physical systems (CPS), often referred to as smart grids, due to the continuous expansion of the electrical infrastructure, the augmentation of the number of heterogeneous system components and players, and the consequential application of a diversity of information and telecommunication technologies to facilitate the Wide Area Monitoring, Protection and Control (WAMPAC) of the day-to-day power system operation. Because of the reliance on cyber technologies, WAMPAC, among other critical functions, is prone to various malicious cyber attacks. Successful cyber attacks, especially those sabotage the operation of Bulk Electric System (BES), can cause great financial losses and social panics. Application of conventional IT security solutions is indispensable, but it often turns out to be insufficient to mitigate sophisticated attacks that deploy zero-day vulnerabilities or social engineering tactics. To further improve the resilience of the operation of smart grids when facing cyber attacks, it is desirable to make the WAMPAC functions per se capable of detecting various anomalies automatically, carrying out adaptive activity adjustments in time and thus staying unimpaired even under attack. Most of the existing research efforts attempt to achieve this by adding novel functional modules, such as model-based anomaly detectors, to the legacy centralized WAMPAC functions. In contrast, this dissertation investigates the application of data-driven algorithms in cyber attack detection and mitigation within a decentralized architecture aiming at improving the situational awareness and self-adaptiveness of WAMPAC. First part of the research focuses on the decentralization of System Integrity Protection Scheme (SIPS) with Multi-Agent System (MAS), within which the data-driven anomaly detection and optimal adaptive load shedding are further explored. An algorithm named as Support Vector Machine embedded Layered Decision Tree (SVMLDT) is proposed for the anomaly detection, which provides satisfactory detection accuracy as well as decision-making interpretability. The adaptive load shedding is carried out by every agent individually with dynamic programming. The load shedding relies on the load profile propagation among peer agents and the attack adaptiveness is accomplished by maintaining the historical mean of load shedding proportion. Load shedding only takes place after the consensus pertaining to the anomaly detection is achieved among all interconnected agents and it serves the purpose of mitigating certain cyber attacks. The attack resilience of the decentralized SIPS is evaluated using IEEE 39 bus model. It is shown that, unlike the traditional centralized SIPS, the proposed solution is able to carry out the remedial actions under most Denial of Service (DoS) attacks. The second part investigates the clustering based anomalous behavior detection and peer-assisted mitigation for power system generation control. To reduce the dimensionality of the data, three metrics are designed to interpret the behavior conformity of generator within the same balancing area. Semi-supervised K-means clustering and a density sensitive clustering algorithm based on Hierarchical DBSCAN (HDBSCAN) are both applied in clustering in the 3D feature space. Aiming to mitigate the cyber attacks targeting the generation control commands, a peer-assisted strategy is proposed. When the control commands from control center is detected as anomalous, i.e. either missing or the payload of which have been manipulated, the generating unit utilizes the peer data to infer and estimate a new generation adjustment value as replacement. Linear regression is utilized to obtain the relation of control values received by different generating units, Moving Target Defense (MTD) is adopted during the peer selection and 1-dimensional clustering is performed with the inferred control values, which are followed by the final control value estimation. The mitigation strategy proposed requires that generating units can communicate with each other in a peer-to-peer manner. Evaluation results suggest the efficacy of the proposed solution in counteracting data availability and data integrity attacks targeting the generation controls. However, the strategy stays effective only if less than half of the generating units are compromised and it is not able to mitigate cyber attacks targeting the measurements involved in the generation control.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Development of F and B Operation Strategy with LPSI and H-SIT

In the current nuclear power plants (NPPs), most of the critical safety functions are provided by many active safety systems. However, in order to meet the futuristic goals of safety, relying on these active safety systems alone does not seem to be viable. As passive system has a strength on the mitigation of station black out accident and it also contributes to increase the diversity of mitigation way, application of passive system becomes a paramount in the nuclear industry to enhance the nuclear plant safety. Recently, many researches for developing passive systems and operation strategies have been carried out in the nuclear field. General passive systems and strategies, however, have a critical limitation, especially for passive injection systems. As these systems use gravity as their driving force, it is difficult to inject coolant in a passive way in a high-pressure condition thus depressurization has to be preferentially performed to do passive injection. The problem is that depressurization inevitably causes the loss of core inventory thus it is not preferred in order to secure plant safety. Hybrid safety injection tank (H-SIT) system was newly suggested a few years ago to passively inject the coolant into the reactor coolant system (RCS) without depressurization in a high-pressure condition. The H-SIT system is planned to be integrated into advanced power reactor plus (APR+). Generally, the H-SIT system can inject water using the pressure from nitrogen gas as a conventional safety-injection tank in low-pressure accidents, such as large and medium-break loss of coolant accidents (LOCA). Additionally, the H-SIT system can also inject water using gravitational force in high-pressure accidents. If a high pressure accident occurs, the pressure of each H-SIT is equalized with pressure of pressurizer through equalizing pipes, thus allowing the H-SITs to inject water by gravitational force. In the target plant, four H-SITs are planned to be installed. Each has a 2.5 in diameter equalizing pipe and it can be operated manually. Long-term cooling of core is an ultimate goal of all mitigation actions for plant safety and feed and bleed (F and B) operation strategy is one of the long-term cooling strategies in conventional pressurized water reactor (PWR). The important point of F and B operation is that injection for feed operation is performed by only high pressure safety injection (HPSI) pump because operation of low pressure safety injection (LPSI) pump needs the depressurization and it causes core dry out. As H-SIT is passively operated in an accident situation, it was originally designed for mitigation of station black out accident. Besides, operator can use the H-SIT system same as high pressure injection pump in any accident situations. Thus, function of high pressure injection by H-SIT can be used for feed operation when HPSI pumps fail. If it is possible, H-SIT can make up the core during depressurization then LPSI pumps can be used for F and B operation. In this study, F and B operation strategy with LPSI and HSIT is developed. This is a new concept for the long-term cooling operation. If this strategy is applied, low pressure injection pump can be successfully used for F and B operation thus operator has the additional mitigation way. As this strategy make plant safe even though HPSI and PAFS are both failed, it can effectively enhance the plant safety. For this strategy two RCGVSs and two POSRVs are needed as a depressurization system for bleed operation and only one LPSI is enough for feed operation. H-SIT operation is also needed to make up core inventory during bleed operation. For this operation, four H-SITs have to be used to make up core safely. Based on the risk analysis using PSA method, if this strategy is applied, core damage frequency is 1.868 e-6 which declined 7 percent from original model. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗