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Issue Resolution During the Development of the Performance Assessment for the Savannah River Site Saltstone Disposal Facility - 20125

In 2019, Savannah River Remediation developed a revision to the performance assessment (PA) on behalf of the U.S. Department of Energy (DOE) Savannah River Operations Office (SR) for the near-surface disposal of low-level waste at the Savannah River Site (SRS) Saltstone Disposal Facility (SDF). Soluble waste from SRS Tank Farms undergoes salt processing to remove cesium and other high-activity constituents. The low-activity decontaminated salt solution (DSS) is then immobilized by mixing it into a cementitious waste form known as saltstone. After mixing, the saltstone is poured into leak-tight concrete vaults, known as saltstone disposal units (SDUs), where the waste form cures. By the time of facility closure, the SDF is expected to consist of 15 SDUs with a combined capacity of 1.06 E+09 L (280 Mgal) of cured saltstone. The facility operates under a Disposal Authorization Statement from DOE and a permit from the South Carolina Department of Health and Environmental Control (SCDHEC). Since the start of operations in 1990, the SDF has received almost 6.7 E+07 L (18 Mgal) of DSS, resulting in the safe disposal of 2.7 E+16 Bq (7.3 E+05 Ci) of activity. Due to the radioactive decay of short-lived contaminants, the total remaining activity in the disposed waste is estimated to be approximately 1.4 E+16 Bq (3.9 E+05 Ci), as of September 2018. The Disposal Authorization Statement requires a demonstration that the system of engineered and natural features of the disposal facility will limit releases from the facility and be protective of human health and the environment for at least the next 1,000 years. The long-term performance of the facility was evaluated under the requirements of the DoE's Radioactive Waste Management Manual (US DOE Manual 435.1-1). Simulations were performed to demonstrate that the disposal facility would meet performance objectives specified in the manual. The evaluation was based on numerical models that simulate the releases of contaminants from the saltstone waste form. Contaminants were transported through groundwater and air pathways to points of assessment to evaluate compliance (i.e., 100 m from the SDUs). In addition, the potential consequences of an inadvertent human intrusion (IHI) were also evaluated. A number of issues were overcome during the development of these simulations. These issues were identified as part of internal technical reviews. Simulations are developed by people and people make mistakes, so the internal technical review process is a vital step in PA development. Specific examples of resolved issues include a unit-conversion error, an inappropriate definition for a model boundary condition, a model time-stepping issue, and an error in the calculation for the buildup of contaminants in soil. Actions taken to address these issues resulted in an improved product with a better supported technical basis and more defensible results. The identification and correction of these issues are discussed. By understanding these issues, model developers and technical reviewers working on PAs in the future may avoid repeating these types of mistakes. Transparency with respect to these mistakes builds trust between waste management sites, regulators, and stakeholders. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

FTIR instrumentation to monitor vapors from Shuttle tile waterproofing materials

The Space Shuttle Thermal Protection System (TPS) tiles and blankets are waterproofed using DimethylEthoxySilane (DMEX) in the Orbiter Processing Facilities (OPF). DMES has a Threshold Limit Value (TLV) for exposure of personnel to vapor concentration in air of 0.5 ppm. The OPF high bay cannot be opened for normal work after a waterproofing operation until the DMES concentration is verified by measurement to be below the TLV. On several occasions the high bay has been kept closed for up to 8 hours following waterproofing operations due to high DMES measurements. In addition, the Miran 203 and Miran 1 BX infrared analyzers calibrated at different wavelengths gave different readings under the same conditions. There was reason to believe that some of the high DMES concentration readings were caused by interference form water and ethanol vapors. The Toxic Vapor Detection Laboratory (TVDL) was asked to test the existing DMES instruments and identify the best qualified instrument. In addition the TVDL was requested to develop instrumentation to ensure the OPF high bay could be opened safely as soon as possible after a waterproofing operation. A Fourier Transform Infrared (FTIR) spectrophotometer instrument developed for an earlier project was reprogrammed to measure DMES vapor along with ethanol, water, and several common solvent vapors. The FTIR was then used to perform a series of laboratory and field tests to evaluate the performance of the single wavelength IR instruments in use. The results demonstrated that the single wavelength IR instruments did respond to ethanol and water vapors, more or less depending on the analytical IR wavelength selected. The FTIR was able to separate the responses to DMES, water and ethanol, and give consistent readings for the DMES vapor concentration. The FTIR was then deployed to the OPF to monitor real waterproofing operations. The FTIR was also used to measure the time for DMES to evaporate from TPS tile under a range of humidity conditions in controlled laboratory tests. The combination of laboratory and field tests with the FTIR instrument demonstrated superior sensitivity, ability to reject interference from water and ethanol vapors, ruggedness to be transported from the lab to the OPF and set up without special procedures or degradation of performance. The multiple component vapor analysis algorithm was developed at KSC and incorporates automatic baseline correction and shape fitting of the spectra. The analysis for DMES, TetraMethylDiSiloxane (TMDS), ethanol, methanol, isopropanol, and baseline parameters uses 161 points per sample at 4 cm(exp -1) resolution, and processes an eight scan sample every ten seconds. The standard deviation of the measurements is 0.013 ppm and the upper linear limit is 125 ppm DMES. Based on successful demonstration of capabilities we produced three mobile instrument carts to be used in each OPF to support future waterproofing operations. The design and building of the 'DMES Carts' were accomplished in Fiscal year 1995.

Mattson, C. B.↗

Benchmarking the Performance of Neuromorphic and Spiking Neural Network Simulators

Software simulators play a critical role in the development of new algorithms and system architectures in any field of engineering. Neuromorphic computing, which has shown potential in building brain-inspired energy-efficient hardware, suffers a slow-down in the development cycle due to a lack of flexible and easy-to-use simulators of either neuromorphic hardware itself or of spiking neural networks (SNNs), the type of neural network computation executed on most neuromorphic systems. While there are several openly available neuromorphic or SNN simulation packages developed by a variety of research groups, they have mostly targeted computational neuroscience simulations, and only a few have targeted small-scale machine learning tasks with SNNs. Evaluations or comparisons of these simulators have often targeted computational neuroscience-style workloads. In this work, we seek to evaluate the performance of several publicly available SNN simulators with respect to non-computational neuroscience workloads, in terms of speed, flexibility, and scalability. We evaluate the performance of the NEST, Brian2, Brian2GeNN, BindsNET and Nengo packages under a common front-end neuromorphic framework. Our evaluation tasks include a variety of different network architectures and workload types to mimic the computation common in different algorithms, including feed-forward network inference, genetic algorithms, and reservoir computing. We also study the scalability of each of these simulators when running on different computing hardware, from single core CPU workstations to multi-node supercomputers. Our results show that the BindsNET simulator has the best speed and scalability for most of the SNN workloads (sparse, dense, and layered SNN architectures) on a single core CPU. However, when comparing the simulators leveraging the GPU capabilities, Brian2GeNN outperforms the others for these workloads in terms of scalability. NEST performs the best for small sparse networks and is also the most flexible simulator in terms of reconfiguration capability NEST shows a speedup of at least 2x compared to the other packages when running evolutionary algorithms for SNNs. The multi-node and multi-thread capabilities of NEST show at least 2x speedup compared to the rest of the simulators (single core CPU or GPU based simulators) for large and sparse networks. We conclude our work by providing a set of recommendations on the suitability of employing these simulators for different tasks and scales of operations. We also present the characteristics for a future generic ideal SNN simulator for different neuromorphic computing workloads.

97 MATHEMATICS AND COMPUTING↗

U.S. Industrial and Commercial Motor System Market Assessment Report Volume 1: Characteristics of the Installed Base

Motor systems are an integral part of our industrial and commercial facilities. They provide the motive force behind the fans, pumps, compressors, chillers, and conveyors in these facilities. Given their centrality to any facility’s operations, they are a critical energy end use to understand, particularly when developing technologies and policies to meet sustainability goals, improve productivity, and enhance resilience. In the late 1990s, the U.S. Department of Energy (DOE) conducted two seminal studies to better understand the installed stock and energy savings opportunities of industrial and commercial motor systems. In the industrial sector, The United States Industrial Electric Motor Systems Market Opportunities Assessment used primary data collected through onsite assessments and led to a greater understanding of the installed base of motor systems, their characteristics, and the opportunities for energy savings (U.S. Department of Energy, 2002). Notable findings included the following: Industrial motor systems consumed 679 billion kilowatt-hours (kWh) in 1994, representing 23 percent of U.S. electricity consumption. Cost-effective energy efficiency measures could result in 62-104 billion kWh of energy savings annually. Sixty-two percent of the energy savings potential was from fan, pump, and compressor end use equipment. Nearly half of motor system electricity consumption was attributable to approximately 3,500 facilities, or 1.5 percent of U.S. manufacturing facilities. Opportunities for Energy Savings in the Residential and Commercial Sectors with High Efficiency Electric Motors provided an evaluation of the installed stock of motor driven equipment in U.S. commercial and residential buildings and opportunities for utilization of high efficiency motors and variable speed technologies (Arthur D. Little, 1999). Notable findings included the following: Commercial motor systems consumed 343 billion kWh in 1995, with refrigeration and space conditioning constituting 93 percent of the total. Cost-effective energy efficiency measures could result in 51 billion kWh of energy savings annually. Due in no small part to these seminal studies, motor system technologies and usage characteristics have changed drastically since the late 1990s. Greater awareness of cost-effective strategies for reducing motor system electricity consumption have been developed and deployed. This includes several software tools, literature, and utility and government programs promoting energy efficiency improvements in motor driven systems. Additionally, several rounds of energy efficiency standards have been enacted, resulting in improved installed motor efficiency. The cost of variable speed drives has dropped substantially, and combined with utility rebate programs, has led to their greater adoption. Further, since these results were published, the U.S. manufacturing sector has undergone a massive transformation. Due to global competition, some sectors have relocated operations overseas. Others have brought operations onshore to avail low cost and abundant natural gas. Additionally, automation and robotics have pervaded the entire sector. Consequently, these two reports likely do not represent the current state of motor driven systems in U.S. industrial and commercial facilities. As cited in recent studies, the lack of current information on motor system electricity consumption and use characteristics limits the ability to conduct analysis on energy savings potential, develop technologies to address energy and productivity gaps, and develop programs to promote energy efficiency practices and technologies for motor systems (International Energy Agency, 2007; UNIDO, 2010; McKane and Hasanbeigi, 2011; Waide and Brunner, 2011). Specifically, the lack of information affects a range of stakeholders: Governments must rely on outdated information when setting research agendas, developing policies, and designing energy efficiency programs and offerings. Utilities and energy efficiency programs cannot identify the current market needs or potential impact when designing rebate and energy efficiency programs. Electric grid planners cannot identify motor system usage characteristics when developing plans to support the resilience of the electric grid. Manufacturers of motors, motor driven equipment, and drives are hampered when developing technologies to meet the needs of their market. Motor system end users are limited in their ability to identify energy saving opportunities within their own facilities because they do not have reliable benchmark information. In response to the lack of current information and analysis on industrial and commercial motor systems, the DOE initiated an update to these two studies. Launched in 2016 and led by Lawrence Berkeley National Laboratory (LBNL), the Motor System Market Assessment (MSMA) provides an updated, more comprehensive assessment of the installed stock of motor systems in both the industrial and commercial sectors, a review of the supply chains supporting motor and drives in the U.S., and the performance improvement opportunity available from using best available technologies and maintenance and operation practices. The outcomes of the MSMA are documented in three U.S. Industrial and Commercial Motor System Market Assessment reports, with this report being the first listed: 1. Volume 1: Characteristics of the Installed Base (this report) documents the findings on the installed base of motor systems in the U.S. industrial and commercial sectors. Quantification of energy savings potential is not documented in this report but in Volume 3. 2. Volume 2: Motors and Drives Supply Chain Review reviews the state of supply chains for motors and drives installed in U.S. industrial and commercial facilities, focusing on advanced motor and drive technologies and their constituent materials. 3. Volume 3: Energy Savings Opportunity analyzes the energy performance improvement opportunity for the installed base of U.S. industrial and commercial motor systems. This report has been prepared as a reference for motor system stakeholders. It provides factual information as could be best determined by the assessment results and avoids speculating on any findings.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Engineered Barrier System R&D and International Collaborations – LANL (FY20): Spent Fuel and Waste Disposition

The United States Department of Energy’s Spent Fuel and Waste Disposition (SFWD) program is investigating the design and safety function of generic nuclear geologic repositories in a variety of geologic settings (salt, argillite, and crystalline rock). Different configurations and loadings of spent nuclear fuel and waste within disposal canisters are also being investigated, some of which have the potential to generate repository temperatures higher than previously considered (i.e., temperatures >100ºC) by foreign and domestic concepts. This report expands on engineered barrier material stability in a high temperature crystalline rock repository through high temperature hydrothermal experiments. Experiments were designed to develop engineered barrier system (EBS) concepts in a hightemperature crystalline environment in 1) bentonite-Grimsel Granodiorite interactions, 2) bentonite-cement reactions, and 3) interaction between waste canister materials and bentonite. Experiment results are applied to understanding long-term repository performance in terms of radionuclide isolation. One hydrothermal experiment was completed in the rocking autoclaves at LANL in FY-20: IEBS-6 (Grimsel Granodiorite + Wyoming bentonite + cured ordinary Portland cement + Grimsel Granodiorite synthetic groundwater, 250ºC/150 bar, 8 weeks). Several other experiments were planned but were delayed due to the COVID-19 pause in laboratory work. In addition, some characterization of the reaction products of experiments conducted in FY-20 was prevented by COVID-19. Mineral phase chemistry was not measured via electron microprobe analyses for IEBS-6. Quantitative X-ray diffraction results from IEBS-6 and HBT-1 were not completed. The missing analyses and discussion of the results will be included in next year’s report. New characterization that was completed includes scanning electron microscopy of reaction products from IEBS-6, quantitative X-ray diffraction results are presented from IEBS-1 through IBES-5, preliminary scanning electron microscope images and chemical analyses for IEBS-6, X-ray diffraction of the clay fraction from all experiments, measurement/imaging of mineral growth on the surface of steel coupons. Major observations pertaining to bentonite stability in a Grimsel Granodiorite environment include the stability of Na-montmorillonite at 250°C, the formation of trace CSH phases, and the formation of bentonite colloids on experiment cooling. The addition of a cured chip of Portland cement to the bentonite-Grimsel system results in slightly higher pH values and the formation of diverse secondary mineral phases that were not observed in the previous experiments (e.g., analcime, garronite, CSH phases). The new characterization efforts related to the interaction of stainless-steel coupons and bentonite clay focused on thickness and mineralogy of phases that formed at the steel surface. In Wyoming bentonite + Grimsel Granodiorite systems, newly formed minerals at the bentonitesteel coupon interface included alteration of the outermost steel edge to Fe,Cr-oxide phases, followed by Fe-rich phyllosilicates (Fe-saponite, chlorite) and interbedded Fe,Cr,Ni-sulfide phases (pentlandite). Hydrothermal experiments were completed to assess uranium-carbonate complexation at conditions relevant to high-temperature disposal. Autoclave solubility experiments were conducted at 150 to 250ºC with a range of carbonate and uranium concentrations. The experiment results were characterized via situ UV-Visible spectroscopy and synchrotron-based in situ XAS techniques. Results show a significant decrease in the stability of uranyl-carbonate complexes at temperatures above 100ºC along with the precipitation of uranium oxides. Further, at T > 200ºC, results show that uranyl-hydroxyl complexes control solubility of uranium instead of the previously predicted uranyl-carbonate species. These results are significant for understanding the mobility of uranium in the EBS, which will likely contain carbonate-rich fluids. International research efforts focused on three main areas: 1) participation in international conferences, 2) building collaborations with foreign repository programs, and 3) the initiation of an experimental program to complement the full-scale HotBENT test at the Grimsel test site. This experiment included Wyoming bentonite + low carbon steel + Grimsel Granodiorite synthetic groundwater and was run at the planned maximum temperature of the HotBENT test (200°C). Complete characterization of reaction products was hindered by disruptions to laboratory work but will be reported in the next FY. The experimental results obtained in FY-20 continue to document the wide-ranging effects of bulk composition and pressure-temperature conditions in the mineralogical and geochemical evolution of a high-temperature repository environment. Concepts developed will be used to inform models of long-term material stability in a generic crystalline rock-hosted repository.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development and implementation of an in situ high-resolution isotopic microscope for measuring metabolic interactions in soil mesocosms (Final Report)

Many of our planet’s ecosystems rely on the activities of soil microbial communities. These microbes have significant and wide-ranging effects: they metabolize carbon and other nutrients, interact with plants and fungi, and perform other processes important to soil health. However, our ability to directly observe the enzymatic and metabolic activities of microbes within soil is currently limited, not only by the complexity of soil microbial communities themselves, but also by the lack of experimental tools to study them and their molecular interactions in situ. These challenges hinder our understanding of the life-sustaining processes of biomass decomposition and the manner in which it contributes to the movement of freed carbon within soil ecosystems. Here we aimed to develop a novel ultrahigh-resolution isotopic microscope that combines complementary imaging modalities to gain insights into metabolic cycling in soil. This final report covers both the portion of this work that was initially completed at the University of North Carolina at Chapel Hill from 2018 to 2019 (as award DE-SC0019012) and then from 2020 to 2022 (2023 in NCE) at the University of Massachusetts Chan Medical School. This goal was to build an integrated platform consisting of fluorescence microscopy, Raman microspectroscopy, and nanospray desorption electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (nanoDESI-FTICR-MS) to directly investigate microbial activities and molecular transformations occurring in soil by exploiting the use of both fluorescent labels and stable isotope probing. Specifically, our instrument was conceived as integrating: (A) fluorescence detection to localize soil microbes, identify bacteria taking up polysaccharides, and monitor gene expression of enzymes involved in decomposition; (B) Raman microspectroscopy to determine which microbes incorporate decomposition products into their biomass, as well as which decomposers are metabolically active; and (C) nanoDESI-FTICR-MS imaging to spatially probe, in real-time, the metabolites in the surrounding area, which we expect will reveal the distributions of the products of the enzymatic breakdown of polysaccharides, as well as specialized metabolites acting as cell-cell signals between decomposers. To enable these measurements, we exploited fluorescence-based probes to map the microbes that are enzymatically active (per A) and utilized stable isotope-labeled substrates to visualize both the microbial and molecular fate of decomposed biomass (B and C, respectively). To accomplish our goal, we combined the expertise of a multidisciplinary group of scientists to pursue the construction of this microscope and to investigate scientific questions that would be facilitated by such a capability. We aimed to employ this spatially informative, high-resolution isotopic microscope to visualize the critical steps of biomass degradation and the molecular fate of other environmentally relevant substrates within soil mesocosms. Accordingly, this technology will enhance our understanding of the microbial and metabolic interactions occurring within soil communities that are relevant to carbon degradation and other soil processes. The instrument has been developed and housed at EMSL, where it will be available to the entire EMSL User Base, enabling a variety of related DOE-relevant systems to be interrogated in the future by diverse scientific research groups.

59 BASIC BIOLOGICAL SCIENCES↗

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗

NASA's Efforts to Commercialize Communications Services for Mission in Near-Earth Space

The National Aeronautics and Space Administration (NASA) Space Communications and Navigation (SCaN)Program enables high speed, robust, secure and cost-effective space communications and navigation services to current and future science and exploration missions. Consistent with National Space Policy, NASA is pursuing the use of demonstrated commercial services for all its future near-Earth requirements through a flexible, multi-provider approach that minimizes risks to the user missions and ensures costs to user missions are reasonable. Progress toward this goal is advancing in multiple key areas including direct to Earth (DTE), space-based relay, technology investments, required spectrum regulatory changes and mission engagement and infusion. The transition to commercial DTE services is already underway, with a target for transition by 2024. The primary functions to execute SCaN’s DTE strategy include increasing commercial service allocations by leveraging current commercial network providers and enabling seamless onboarding of additional providers into the network. Furthermore, moving away from government DTE services will allow operational costs to be optimized. A more gradual approach is planned for the transition to commercial space-based relay services to allow for demonstration and operationalization of commercial services for future users by 2030. In June of 2022, six American SATCOM vendors were awarded a combined $278.5 million through Funded Space Act Agreements (FSAAs) for the first cycle of demonstration and validation activities. The end-to-end service capabilities being targeted are based on existing NASA mission operational needs. Accordingly, each company has proposed a technical approach to lower costs, increase flexibility, and improve performance for a broad range of missions. Successful user mission transition to commercial services, both DTE and space-based relay, are dependent on the technologies and capabilities that address gaps in commercial capability. NASA is investing in technology development and pursuing a new strategic approach to the creation or adoption of space communications standards to move the agency toward a commercial paradigm. Wideband and multi-lingual user terminals are being developed to bridge differences in industry services. Building on ground demonstrations completed in 2021, the Johns Hopkins Applied Physics Lab (APL) will be flight testing a multi-lingual wideband terminal (payload) and demonstrating connectivity to both government and commercial relay services. NASA holds a leadership role in multiple civil space standards bodies and international coordination groups to ensure that standards supporting interoperability are developed with defined functions, interfaces, and performance. However, to successfully meet commercialization objectives, NASA seeks to collaborate with industry, and as applicable adopt or adapt to commercially defined standards. As such, NASA joined the 3rd Generation Partnership Project (3GPP) as an official member in 2021 to advocate for the inclusion of space missions as a unique user segment in future 5G non-terrestrial networks, and to better understand the scope of 3GPP releases and implications for space users. Further, engagement in Spectrum regulatory bodies is being undertaken to augment existing space-Earth and inter-satellite frequency allocations available for both government and commercial space systems. This paper addresses the recent progress toward NASA’s commercial space communications transition objectives and how key challenges are being navigated.

Gregory W Heckler↗

Can the United States Maintain Its Leadership in High-Performance Computing? - A report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR Office

The United States (U.S.) is no longer the unambiguous leader in the vitally important field of high performance computing (HPC). Japan, the European Union (EU), and China have fielded systems that are on par with our fastest supercomputers. The supply chain for everything from semiconductors to scientific software is globally distributed. Yet our economic future and security depend critically on our ability to innovate faster than our competitors, and the speed of innovation depends increasingly on large-scale computational science and engineering and thus HPC. How should the United States respond to this challenge? This report seeks to initiate a new and potentially transformative national discussion on this vital question. The Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR) program is well-positioned to make informed, targeted decisions about where the United States should cooperate and where it should compete in the global market for scientific exploration and discovery. By setting its sights on problems critical to our nation and the world, by establishing productive new collaborations, and by making strategic investments, ASCR can restore and maintain U.S. scientific leadership in the critical areas described in this report while strengthening our research infrastructure and training a large, diverse cohort of scientists. In doing so, ASCR and its scientists will pave the way for a secure and prosperous future for America. For more than 30 years, the ASCR program has provided the HPC and networking capabilities and expertise needed to support DOE’s mission to advance the national, economic, and energy security of the United States. The program now faces the challenge of developing and deploying the next generation of HPC systems and technologies, as well as supporting the application of HPC and artificial intelligence (AI) technologies to a wide range of scientific and engineering research problems. Through its research and development efforts, the ASCR program must also advance the state of the art in HPC and accelerate the pace of scientific discovery and technological innovation. Fulfilling this promise will require significantly increased investments, as well as innovative policies and programs. This subcommittee is aware that we are making recommendations and calls for action at a time when federal resources are limited. We understand that a wide range of competing priorities must be balanced by the nation’s leaders and that there is a need to leverage resources in new ways and seek efficiencies in facilities and operations. However, we must not let these realities limit our imagination or silence our advocacy. The ASCR program is a key part of the U.S. research infrastructure and an important component of economic growth and U.S. competitiveness. ASCR has a responsibility to pursue its mission, including advanced scientific computing, applications of AI technologies, and the required advanced research facilities, with determination and enthusiasm. To fulfill the scientific enterprise’s responsibility to the nation, the ASCR program must not only develop and publish a clear vision with an associated list of goals, priorities, and recommendations but also demonstrate scientific leadership by consistently securing long-term funding. This will allow the program to build on its achievements to date, to realize its ambitious vision, and to make lasting contributions to the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Modernization of Technical Requirements for Licensing of Advanced Non-Light Water Reactors: Risk-Informed and Performance-Based Evaluation of Defense-in-Depth Adequacy

This document supports the work contained in Nuclear Energy Institute (NEI) 18-04 “Risk-Informed Performance-Based Technology Inclusive Guidance for Advanced Reactor Licensing Basis Development” Revision 0. NEI 18-04 presents a modern, technology-inclusive, risk-informed, and performance-based (TI-RIPB) process for selection of Licensing Basis Events (LBEs); safety classification of structures, systems, and components (SSCs) and associated risk-informed special treatments; and determination of defense-in-depth (DID) adequacy for non-LWRs. The NEI guidance document provides one acceptable means for addressing the aforementioned topics as part of demonstrating a specific design provides reasonable assurance of adequate radiological protection. This report provides the framework and associated methodology guidelines and discussion for establishing, then evaluating, confirming, and documenting the adequacy of defense-in-depth (DID) for advanced non-light-water reactor technologies. It was developed as part of the Licensing Modernization Project led by Southern Company and cost-shared by the United States Department of Energy and has benefited from considerable NRC formal reviews and public workshops. The methodology converts the DID philosophy into a structured process that is implementable, embraces existing United States and international definitions and philosophies of DID that set the foundation for the process. It builds on the DID framework developed in the Department of Energy Next Generation Nuclear Plant Project and earlier works on this subject. The approach to establishing DID adequacy involves the incorporation of DID attributes into the plant capabilities and programmatic elements of DID. The integrated evaluation of DID adequacy includes both quantitative elements to incorporate risk-informed and performance-based (RIPB) considerations and qualitative elements that address uncertainties and limitations in the quantitative models and supporting data. Demonstration of DID adequacy ensures that there are multiple layers of defense for risk-significant challenges to the design and that the plant capabilities and programs that support each layer are provided in a manner that minimizes dependencies among these layers. The focus of this report is assurance of DID adequacy with respect to protection of the public from radiological exposures resulting from accidental releases of radioactive material. While other hazards are not specifically addressed, this methodology is expected to be beneficial for determining DID adequacy for them as well. Risk-informed evaluation of DID considers the integrated performance of all plant SSCs and associated programs to manage daily operational activities, transients, and accidents, including the evaluation of strategies for accident prevention and mitigation. The RIPB LBE scenario methodology used in this evaluation defines the challenges to the plant safety features included in the plant design basis and beyond, and the scope of all deterministic and probabilistic safety evaluations. By examining event sequences across the whole spectrum of LBEs, a systematic assessment of DID can be accomplished.

42 ENGINEERING↗

SMEX-Lite Modular Solar Array Architecture

For the most part, Goddard solar arrays have been custom designs that are unique to each mission. The solar panel design has been frozen prior to issuing an RFP for their procurement. There has typically been 6-9 months between RFP release and contract award, followed by an additional 24 months for performance of the contract. For Small Explorer (SMEX) missions, with three years between mission definition and launch, this has been a significant problem. The SMEX solar panels have been sufficiently small that the contract performance period has been reduced to 12-15 months. The bulk of this time is used up in the final design definition and fabrication of flight solar cell assemblies. Even so, it has been virtually impossible to have the spacecraft design at a level of maturity sufficient to freeze the solar panel geometry and release the RFP in time to avoid schedule problems with integrating the solar panels to the spacecraft. With that in mind, the SMEX-Lite project team developed a modular architecture for the assembly of solar arrays to greatly reduce the cost and schedule associated with the development of a mission- specific solar array. In the modular architecture, solar cells are fabricated onto small substrate panels. This modular panel (approximately 8.5" x 17" in this case) becomes the building block for constructing solar arrays for multiple missions with varying power requirements and geometrical arrangements. The mechanical framework that holds these modules together as a solar array is the only mission-unique design, changing in size and shape as required for each mission. There are several advantages to this approach. First, the typical solar array development cycle requires a mission unique design, procurement, and qualification including a custom qualification panel. With the modular architecture, a single qualification of the SMEX-Lite modules and the associated mechanical framework in a typical configuration provided a qualification by similarity to multiple missions. It then becomes possible to procure solar array modules in advance of mission definition and respond quickly and inexpensively to a selected mission's unique requirements. The solar array modular architecture allows the procurement of solar array modules before the array geometry has been frozen. This reduces the effect of procurement lead-time on the mission integration and test flow by as much as 50%. Second, by spreading the non-recurring costs over multiple missions, the cost per unit area is also reduced. In the case of the SMEX-Lite procurement, this reduction was by about one third of the cost per unit area compared to previous SMEX mission-unique procurements. Third, the modular architecture greatly facilitates the infusion of new solar cell technologies into flight programs as these technologies become available. New solar cell technologies need only be fabricated onto a standard-sized module to be incorporated into the next available mission. The modular solar array can be flown in a mixed configuration with some new and some standard cell technologies. Since each module has its own wiring terminals, the array can be arranged as desired electrically with little impact to cost and schedule. The solar array modular architecture does impose some additional constraints on systems and subsystem engineers. First, they must work with discrete solar array modules rather than size the array to fit exactly within an available envelope. The array area is constrained to an integer multiple of the module area. Second, the modular design is optimized for space radiation and thermal environments not greatly different from a typical SMEX LEO environment. For example, a mission with a highly elliptical orbit (e.g., Polar, SMEX/FAST) would require thicker coverglasses to protect the solar cells from the more intense radiation environment.

Lyons, John↗

Monitoring Airspace Complexity and Determining Contributing Factors

The national airspace has evolved over many years to accommodate increased traffic demand [1] while simultaneously maintaining one of the safest forms of transportation [2], [3]. One of the reasons for this success is the ability of the system and the operators to adapt and accommodate to situations that routinely disrupt optimal operations. These situations may include: adverse weather, delays, early arrivals, equipment outages, and other factors that are outside the operators ability to control. These factors can lead to states where automation is unable to properly handle these issues and therefore air traffic controllers and pilots have to intervene, ultimately increasing communication between operators resulting in higher workload. As controller workload increases to handle sub-optimal operating conditions this can be viewed as an increase in complexity. The reasoning for this is because humans are now required to make tactical decisions in response to external factors, resulting in a departure from the strategic plan where operations would be more efficiently managed. Human operators control airspace complexity under rigid regulations that are constantly changing. The airspace is divided into sectors and the number of aircraft assigned to each controller is limited for safe handling. There has been past work that devised airspace complexity metrics in commercial aviation and related these metrics to controller workload (e.g., [4],[5]). The upper bounds on the system load are pre-determined. Such bounds on complexity make for a safe system, but the system cannot scale and adapt to autonomous, dense, and heterogeneous traffic, including the many types of Unmanned Aerial Vehicles (UAVs) envisioned to be added to the operations. We hypothesize that, as traffic density and heterogeneity grow, and other key metrics change, there will be phase transitions at which the way traffic should be managed changes significantly [6]. We offer a method for in-time detection of contributing factors that lead to phase transitions, characterized by increased complexity. To the best of our knowledge, there is no tool similar to our proposed effort that identifies such contributing factors or precursor patterns. To define the scope we are proposing to measure complexity from the viewpoint of the Terminal Radar Approach Control Facilities (TRACON) controller’s perspective. In particular we are analyzing arrivals into KSFO. With safety as the top concern for airspace operators, it is important to recognize that as density and heterogeneity grow, the focus of the system will change. Times of the day when the airspace has low density and heterogeneity, the flights will follow more efficient paths where the aircraft move on established routes that are more or less directly to the destination. However, when density and heterogeneity increases, the system will begin changing focus to avoiding conflicts and collisions and route the flights in a more flexible way. Higher flexibility requires more communication and coordination between controllers and pilots which the current automation is unable to handle. This paper proposes a novel approach that monitors airspace complexity at multiple scales, uses a Machine Learning-based tool that predicts when operations will transition to a regime of greater complexity, and identifies actions that can reduce the complexity while still maintaining efficient and safe operations. We demonstrate our proposed approach using data from multiple complementary sources. This includes, but is not limited to: historical aircraft surveillance data from NASA’s Sherlock Data Warehouse [7], METAR weather data, and airport configuration data from Aviation System Performance Metrics (ASPM). The surveillance data flight paths are sampled at a variable sample rate — increasing as the aircraft approaches the airport. This is due to how Sherlock manages flight track stitching between different radar facilities which have different sampling rates. The weather and performance data are logged at defined intervals throughout the day at a courser refresh rate. In addition to the logged data and metrics, we leverage pre-defined Standard Terminal Arrival Routes (STARs) procedures to characterize the path of each flight. Each flight files for one of these routes in the flight plan well before entering the terminal airspace, and approximately follows the route until it leaves the STAR, typically on the final fix of a runway transition. However, most flights do not always fly the full STAR procedure to completion [8], but the majority do adhere to the fixes within the common route of the procedure. Our approach leverages fixes in the common route of each of the STARs to build a reference path to the airport. This allows us to characterize the flight paths in what we are defining as the “maneuvering area” (the airspace between the STAR and before the flight is lined up on the runway’s final approach) to determine how off nominal the flights are to calculate its complexity score. Determining airspace complexity is a concept that does not have a concrete answer. In designing this metric, we consider what increases the workload for the air traffic controllers. Consequently more specialized vectoring maneuvers results in higher workload. Accordingly, we start with a theory: each flight has a direct path it takes from the STAR’s common route to the final approach’s outer marker fix for the flight’s landing runway. It is important to note that the direct path is only used as a reference. If the majority of the flights have a large consistent offset as compared to other routes it does not necessarily mean that those flights have higher complexity. We are merely building a distribution based on this direct path for that particular STAR and runway pair to determine the normal mode of operations for that route. Flights that are in the upper tail of these distributions will result in higher complexity scores and flights that fly in the median will represent the normal mode of operations and therefore will have lower complexity scores. Since flights following each STAR route take different paths to the airport, we have a different distribution for each STAR route and therefore can model these distributions to compute a complexity score from their respective normalized distributions. To evaluate the effectiveness of our proposed airspace complexity metric we will compare against an established approach based on trajectory clustering [9]. This unsupervised learning technique consists of the following steps: (1) identify the general maneuvering areas (waypoints) by performing $\kappa$-means or DBSCAN clustering on locations where aircraft frequently turn based on the surveillance radar track data, (2) map flight trajectories onto sequences of waypoints, and (3) cluster the sequences based on their common subsequences. From a high-level perspective, this baseline model learns nominal operations in the airspace through the sequence of waypoints that are representative of where aircraft change direction and defines deviations from the nominal operations as “complex.” Therefore, more deviations from the nominal operations correspond to higher complexity values. For our validation, we re-implemented this technique and tune model hyper-parameters to correctly detect waypoints for the arrival traffic into the San Francisco bay area. We will compute the complexity measure over a one-year period using our proposed technique as well as the baseline. Our validation will be based on each technique’s ability to detect a set of undesirable outcomes (e.g., go-arounds, holding patterns, average time in the airspace, etc.). Since our current complexity metric is derived from the offset from the direct reference path, it’s important to understand what causes these offsets. In many of the flights with high offset distance, flights performing holding patterns and S turns can be observed. These maneuvering tactics are utilized to add distance between the aircraft and the destination runway to prevent multiple flights from having conflicting arrival times. In order to predict a rise in complexity (or the precursor to complexity), it’s necessary to be able to identify these potential conflicts (which in turn, result in higher offsets). To do this, we define a “representative flight” for each STAR route and runway pair. This flight is approximately the path the flight would take if there was a clear path with no other flights in the airspace — including the time remaining to the airport. We first identify the flights for a given STAR runway pair using the offset to the reference path distributions that fall between the 44-55 percentiles. This yields the flights that conform to the most normal mode of operation. Each of these flights is partitioned based on the percent complete from the entry point into the maneuvering areas from 0\% – 100\% complete. Then for each percent “bin”, we take the median value of the flight’s latitude/longitude coordinates, airspeed, and (non causal) time remaining to the airport to construct a lookup table for each percent complete bin on a given route. As a flight enters the maneuvering area, we can find the estimated arrival time of a flight to the airport by finding the closest point to the representative path’s percent complete bin (relative to the flight’s current position at any snapshot in the airspace) and therefore retrieve the corresponding remaining time left on the “representative path”. We assume that the flight will follow the representative path to completion when deriving these estimates. We can then compare these estimated arrival times against other flights for the same snapshot in time to identify potential conflicts. If more flights are estimated to arrive within a tolerance window than there are runways available, then we have a potential conflict. We can use this derived measure along with other factors expected to add disruption to the operation such as weather and runway configuration changes as an input to machine learning tools to detect precursors that increases in our complexity measure. This novel method will assist in uncovering insights into the contributing factors that lead to increased complexity that may allow for in-time responses to avoid reaching a high complexity state in the airspace.

complexity↗

High Resolution X-ray Imaging

NAG5-5020 covered a period of 7.5 years during which a great deal of progress was made in x-ray optical techniques under this grant. We survived peer review numerous times during the effort to keep the grant going. In 1994, when the grant started we were actively pursuing the application of spherical mirrors to improving x-ray telescopes. We had found that x-ray detectors were becoming rapidly more sophisticated and affordable, but that x-ray telescopes were only being improved through the intense application of money within the AXAF program. Clearly new techniques for the future were needed. We were successful in developing and testing at the HELSTF facility in New Mexico a four reflection coma-corrected telescope made from spheres. We were able to demonstrate 0.3 arcsecond resolution, almost to the diffraction limit of the system. The community as a whole was, at that time, not particularly interested in looking past AXAF (Chandra) and the effort needed to evolve. Since we had reached the diffraction limit using non-Wolter optics we then decided to see if we could build an x-ray interferometer in the laboratory. In the lab the potential for improved resolution was substantial. If synthetic aperture telescopes could be built in space, then orders of magnitude improvement would become feasible. In 1998 NASA, under the direction of Dr Nick White of Goddard, started a study to assess the potential and feasibility of x-ray interferometry in space. My work became of central interest to the committee because it indicated that such was possible. In early 1999 we had the breakthrough that allowed us build a practical interferometer. By using flats and hooking up with the Marshall Space Flight Center facilities we were able to demonstrate fringes at 1.25keV on a one millimeter baseline. This actual laboratory demonstration provided the solid proof of concept that NASA needed. As the year progressed the future of x-ray astronomy jelled around the Maxim program. Maxim is a set of two major x-ray astronomy missions based on the concepts I developed and demonstrated under this SR&T grant. The first Maxim is to image the sky at 100 micro-arcsecond resolution. That is one thousand times higher resolution than Hubble. The full Maxim has the ultimate goal of imaging the event horizon of a black hole in an active galactic nucleus (ALAN). This will require 0.1 micro-arcsecond resolution - one million times higher than Hubble! Nonetheless, using the techniques developed under this grant, it has become possible. Maxim Pathfinder is now in the NASA planning for a new start in approximately 20 10. The full Maxim is carried as a vision mission for the post 2015 timeframe. Finally, this grant is the evolved version of the SR&T grant we carried during the 1980s and up to 1994. At that point in time this grant was also working on x-ray optics, but concentrating on x-ray spectroscopy. The techniques developed by 1990 were not chosen for use on Chandra or XMM-Newton because they were too new. During the last year, however, the Constellation-X mission recognized the need for better spectroscopy techniques and tapped our expertise. We were able to support the initial work on Con-X through this program. It now appears that the off-plane mount will be used in Con-X, increasing performance and decreasing cost and risk.

Cash, Webster↗

Hydrogen Leak Modeling for Development of Smart Distributed Monitoring Under Unintended Releases

Hydrogen is a versatile and clean energy carrier that can be produced from various renewable sources such as wind, solar, and hydropower. Hydrogen has the potential to play a crucial role in decarbonizing industrial processes that are currently reliant on fossil fuels and provide long-duration and/or seasonal energy storage to enable electricity decarbonization. Hydrogen can also be used as a fuel for fuel cell vehicles, providing a zero-emission alternative to traditional internal combustion engines. DOE launched the Hydrogen Energy Earthshot (Hydrogen Shot) in June 2021 to reduce the cost of clean hydrogen by 80% to $1 per 1 kilogram in 1 decade ("1 1 1"). While promising, Hydrogen is highly-flammable, and in the presence of oxygen, it can form explosive mixtures. . Therefore, understanding leak scenarios is essential to evaluate and mitigate the safety risks associated with potential hydrogen leaks. An increased understanding of leak behavior, and having tools to model leaks, can help assess how hydrogen would disperse in different environments, influencing emergency response plans and safety measures, and identify potential issues with materials and design systems that can withstand the challenges posed by hydrogen. Recently, researchers have attempted to study hydrogen leaks for development of risk management strategies. However, the focus has been on closed or semi-closed spaces like storage rooms, vehicles, garages, and fueling stations - all promising locations for future hydrogen infrastructure. In this presentation, the modeling environment extends the span of research further by modeling hydrogen leak in an outdoor, open space. We will present the key challenges with modeling hydrogen leaks in an uncontrollable environment, how they were handled, and how modeling results informed sensor selection and placement. A Hydrogen research facility at the National Renewable Energy Laboratory (NREL) was used as a case study to model hydrogen leaks. In the future, Hydrogen wide area detection methodologies will be developed and tested at this site to monitor for unintended and operational hydrogen releases. The data generated from modeling will be used to develop a predictive model to detect hydrogen leak location based on concentration measured by sensors in this open space. Furthermore, the facility was also chosen because controlled hydrogen releases can be performed. A computational fluid dynamics (CFD) based modeling approach was taken to model hydrogen leak. The full-scale hydrogen facility was modeled with a large ambient domain. The electrolyzer at the facility can produce a controlled release rate of 27 kg-H2/hr. Site-specific atmospheric and weather condition data such as wind direction, wind speed at various altitudes, and temperature were used as inputs to the model. To capture the variability of weather conditions, a subset of the weather conditions experienced during daytime hours without precipitation over the course of three months was generated; using established data clustering techniques, a total of 100 condition sets were chosen. The results show statistical distributions and ranges of hydrogen concentrations at locations throughout the domain. These distributions are compared to experimental data from a constant mass flow, controlled hydrogen release at the facility. The stochastic wind conditions of the release make direct validation difficult, therefore, statistical comparison approaches were used. Wind conditions are found to significantly impact the release behavior, including direction and concentration. Sensor selection and placement is proposed for the facility and is now based on release behavior predicted for the facility given its weather patterns; this is much more informed than without the modeling results. The methodology and analysis procedure can be translated to other facilities using modified geometries and site-specific weather conditions. Hydrogen holds great promise as a renewable energy fuel, but ensuring safety in its production, storage, and use is paramount. Studying potential leak scenarios in an open space will help develop sensors to detect hydrogen on a large spectrum of concentration and eventually build a smart distributed monitoring system.

CFD↗

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗

Improving and Automating Building Model Data Exchange

There are many instances throughout a project’s lifecycle where there arises a need for quick and accurate risk assessment of building designs. For example, an unexpected design change during construction may necessitate structural engineers to perform a seismic risk assessment on analytical models of the updated building design using high fidelity structural analysis software, such as ANSYS or Abaqus. However, the efficiency of such workflows often depends upon the interoperability of architectural design software and structural analysis software. When the quality of this interoperability is lacking or even non-existent, the efficiency of virtual engineering workflows is hampered, which increases project costs. A McGraw Hill industry survey of professional users of Building Information Modeling (BIM) technologies found that there is high demand for BIM interoperability for structural analysis, but that the value/difficulty ratio is currently too low for practical use. There have been efforts by the academic community to facilitate model data exchange between the architectural design and structural analysis domains, but such solutions have not been widely adopted by industry, face technical challenges, and oftentimes are limited in applicability for users of various BIM software. Therefore, INL is developing capabilities to improve, automate, and generalize model data exchange between architectural BIM software (e.g., Revit) and structural analysis software (e.g., SAP2000, ANSYS). The goal is to help expedite and automate as much of the pre-processing step for creating analytical models in finite element analysis software as reasonably as possible. Such a "BIM-to-FEA" conversion tool should provide direct benefit to end-users through accuracy, automation, quick turn-around, and wide applicability. To generalize the application of this BIM-to-FEA conversion tool and increase its useability among the many different commercial BIM software currently used by industry, the program is being developed with the concept of openBIM. OpenBIM is the application of non-proprietary, open data standards that allow for BIM model data exchange in a format that is accessible, retainable, and useable for all users. The most widely used open, non-proprietary data exchange format for BIM is the Industry Foundation Classes (IFC) schema. IFC is developed by buildingSMART international and is ISO certified (ISO 16739-1:2018). The BIM-to-FEA conversion tool is being developed for compatibility with typical commercial building designs of steel framed structures. The tool is currently capable of importing architectural BIM data of framed building structures, recognizing and extracting the aspects of the model that are required for structural analysis, adjusting the connectivity of frame members, and finally exporting to an analytical model stored in the IFC format. The exported IFC analytical model can then be imported into various openBIM compliant software, such as SAP2000. Such capabilities have already been tested on commercial software, as shown above, and continue to be improved. Work is underway to test the conversion on various commercial BIM software, develop a user-friendly interface, incorporate the program into the broader DeepLynx data warehouse project being developed by INL, and to eventually open-source the tool for the benefit of the community. Future development of the tool envisions the ability for efficient iterative risk assessment of generative building designs, all within a workflow utilizing open-source tools. One such open-source tool will be MOOSE, an advanced finite element analysis tool developed at INL. The conversion tool will also branch out from typical commercial building designs and will aim to incorporate nuclear construction. The aim will be to convert both structural and non-structural components of nuclear facilities, such as curved concrete containment structures and piping systems, respectively.

97 MATHEMATICS AND COMPUTING↗

Resolving the Issues with Flywheel Position Sensors

For the past few years, the Advanced Electrical Systems Branch here at NASA Glenn has been pursuing research in the area of flywheels. The purpose of these pursuits has been t o explore the potential for flywheels to replace current battery-powered systems in space. So far it has been learned that flywheels offer large momentum storage capacity, comparatively small volume, high durability, and near- complete discharge capabilities, all of which are advancements over the existing nickel hydrogen and nickel cadmium batteries. Another significant advantage of flywheels is the potential they offer for combining the function of attitude control with energy storage. During the summer of 2004, I worked with Dr. Barbara Kenny in the Advanced Electrical Systems Branch, supporting the work she is doing by analyzing and testing some new components for the new Generation-2 flywheel. To monitor the speed and angular position of the flywheel rotor, a once-around (OAR) signal along with a sensorless algorithm is used. The OAR signal is used for the magnetic bearings that keep the flywheel suspended for frictionless operation. The sensorless algorithm is used for the flywheel motor/generator control. The OAR is generated from position sensors that monitor a circular plate. The plate has a cut down the middle such that one half of the circle is on a slightly lower level than the other. Every half-turn, or 180, the sensors detect the "cut" on the plate, and trigger the OAR, telling the computer that the rotor has made half a revolution. This, however, doesn't provide needed detailed information about the angular position of the rotor, since it only provides a signal alert every half- revolution. This is enough information for the magnetic bearing control but is insufficient for the motor/generator control. A new resolver was designed such that it would give continuous angle information rather than the 180 degree information of the OAR. The new resolver has two separate observable pieces: a flat middle section to monitor vertical motion, and an angled section around the circumference, which, when observed from above, produces a sine-wave displacement through the entire 360" revolution. My first job when I arrived this summer was to calibrate the sensors that would be mounted on the inside of the flywheel casing to monitor the position (angular and vertical) of the shaft. After calibration, I used the sensors to evaluate voltage outputs created by position differences between two pairs of sensors on the angled portion of the resolver for eight different angular positions, moving the resolver vertically and laterally through its entire potential range of motion. The results of these tests will be used to determine the rotor angular (and axial) position from the sensor readings once the new flywheel unit is assembled. The sensorless algorighm mentioned above consists of two operations: the signal injection method and the back electro-motive force (EMF). The signal injection is meant to work at low speeds, while the back EMF algorithm is meant to work at higher speeds. Both work together to determine the correct estimate of rotor position and speed based on the measured motor/generator current. It was determined that we wanted to know exactly how accurate our estimation methods were, and so a resolver (a commercially available mechanical sensor mounted to the motor/generator shaft to measure rotor position and speed) and a "Resolver to Digital" (R2D) circuit board was purchased to make the comparison to the existing estimation. My work related to the R2D board has included the following: creating two connector cables (one to power the circuit and one to get readable output off the board), writing Simulink code to process the board's output, and building a dSpace panel to control and monitor the circuit. The next step in the process will be to perform tests to compare the estimated rotor position and speed from the sensorless algorithm to the actual rotor and speed from the resolver signal.

Fehrmann, Elizabeth A.↗

Holistic energy analysis method for thermal management architectures of data centers

Modern high-performance computing (HPC) data centers (DCs), particularly those supporting energy-intensive artificial intelligence (AI) workloads, face escalating thermal management challenges that degrade performance through thermal throttling and drive up cooling power consumption and operational costs. To address this challenge, many have developed a wide variety of thermal management solutions (single-phase, two-phase, direct, indirect, hybrid, and more) which attempt to cool HPC DCs effectively while attempting to minimize overall system power consumption. However, the analysis of these solutions and methods to effectively compare one with another is lacking. Overall power usage effectiveness (PUE) and total-power usage effectiveness (TUE) provide a metric to quantify power consumption but fail to identify components in the system which require further optimization. To address this, we propose a holistic analytical framework – the waterfall diagram (WFD) – which leverages a waterfall chart methodology, offering a comprehensive visualization of both the thermal management system loop and heat flow pathways from individual server components to the outdoor ambient. Use of the WFD enables graphical estimations of power efficiency and cooling performance across each component of a DC cooling system and complements Sankey-style energy flow visualizations by additionally resolving stage-wise temperature changes and incremental TUE contributions. The framework is used in conjunction with simulation-based approaches, to conduct a detailed pressure drop and flow distribution analysis aimed at identifying the optimal coolant distribution architecture for a single-phase direct-to-chip water-cooled DC, which serves as the baseline for subsequent WFD analysis. Among the evaluated architectures, the 3 U modular coolant distribution architecture is found to demonstrate the best performance, considering minimal pressure drop and uniform flow distribution. In addition, TUE is calculated for each cooling loop component based on its associated pressure drop and corresponding pumping power, which are integrated into the WFD. This correlation between TUE and local temperature offers immediate insight into the power efficiency and thermal performance contributions of individual components, facilitating further development and optimization. Examples of WFD applications are presented under varying thermal loads and ambient conditions, demonstrating reasonable cooling strategies. Notably, the 3 U modular architecture maintains a consistent chip case temperature of 85°C, achieving a TUE of 1.016 at ambient temperature of 47°C, and a TUE of 1.026 at ambient temperature of 52°C. The WFD methodology provides an efficient, holistic, and streamlined framework for DC thermal management architecture assessment and enables design optimization which is important for addressing the thermal-fluidic energy challenges of current and next-generation DCs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗