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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Integration Methods for High-Density Integrated Electric Drives (Final Technical Report)

The project goal was to research, design and fabricate high-power-density, high-performance SiC power electronic modules for motor drive inverters in electric vehicles (EVs) to enable the subsequent motor drive to achieve a power density of 100 kW/l. EVs use electric motors instead of internal combustion engines as the prime mover, and their core components are semiconductor-based power electronic modules. Efficient power electronic modules play a vital role in power conversion systems. The performance of power modules directly affects the energy efficiency and overall performance of electric vehicles. Therefore, it is particularly important to develop power modules with high power density and high electrical performance that will perform reliably under EV environmental conditions. To achieve these goals, advanced electronic packaging technologies are required. This report describes a 5-year effort to integrate key aspects surrounding the basic power devices into the module itself to increase power density. These include sensing and sensing readout circuits, gate driver circuits, and two-sided cooling solutions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Lanthanide Separations through Helicate Self-Assembly

Skyrocketing demand for rare-earth elements makes their isolation and reuse from electronic waste an increasingly attractive alternative to mining. Typically, the capture of individual lanthanides from mixtures requires the iterative design of complex, macrocyclic ligands, a sometimes successful but often laborious process. Here we show that the self-assembly of rare-earth ions with a ditopic ligand, L d , results in the selective incorporation of smaller lanthanides and gives rise to impressive separation factors. Comparison to a monotopic ligand, L m , shows that the separation performance of ditopic L d critically depends on the presence of two adjacent binding sites. Isothermal titration calorimetry (ITC) experiments show that the selectivity of L d for smaller ions is thermodynamically driven and provide evidence of positive cooperativity among the two binding sites of L d . The simplicity of the separation procedure reported here, requiring only 1 min of sonication in methanol, shows the potential applicability of this approach to real-world separations. Here, by achieving efficient rare-earth separations in small, synthetically facile helicates, this work shows the promise of self-assembly as a mechanism to drive metal separations.

Alcohols↗
DOE OSTI2024

High-throughput chemical imaging for optimizing biofuel synthesis using synthetic biology (Final Technical Report)

Fatty acids can be produced biosynthetically in microbes and these compounds can serve as precursors to biodiesels and other high value oleochemicals. However, progress on engineering fatty acid biosynthesis, and biofuel synthesis more generally, has been hindered by current quantification methods that are either indirect or not amenable to high-throughput or single-cell resolution screening. In this project, we assembled an interdisciplinary team with complimentary expertise in synthetic biology and microscopy, metabolic engineering, and chemical imaging to address these challenges. We used chemical imaging to directly measure lipid biosynthesis in Escherichia coli engineered to produce fatty acids, obtaining detailed single-cell resolution measurements. We deployed stimulated Raman scattering (SRS) microscopy in concert with multiplexed genome engineering and gene circuit design strategies from synthetic biology to optimize production of fatty acids. These results provided novel insight into cell-to-cell heterogeneity present in biofuel production strains. In addition, we introduced new chemical imaging methods which are label-free and do not require fluorescent reporters. These efforts were complemented by other studied developing foundational tools for regulation and control, which offer excellent potential for advancing researchers’ ability to rapidly design, build, and test strains for enhanced biofuel synthesis.

09 BIOMASS FUELS↗
DOE OSTI2021

Site 300 (Facility ID N-472) Toxic Emissions Inventory Plan

The Air Toxics "Hot Spots" Information and Assessment Act (AB 2588 or the “Act”) was enacted in September 1987. Under the Act, stationary sources are required to report the types and quantities of certain toxic substances their facilities routinely release into the air. AB 2588 is designed to provide information to state and local agencies and to the general public on the extent of airborne emissions from stationary sources and the potential public health impacts of those emissions. The San Joaquin Valley Air Pollution Control District (the District) is mandated by the State to implement AB 2588. On March 6, 2015, The State Office of Environmental Health Hazard Assessment (OEHHA) adopted changes to the Air Toxics Hot Spots Program Guidance Manual for the Preparation of Health Risk Assessments. These revisions were designed to incorporate three technical support documents and to provide enhanced protection of children as required under state law (SB 25, Escutia, 1999). Due to these recent changes, and the corresponding potential increases in calculated health risk, the District notified LAWRENCE LIVERMORE NATL SECURITY, LLC that we must be re-evaluated under AB 2588. Pursuant to the Air Toxics "Hot Spots" Information and Assessment Act of 1987, we have prepared a comprehensive, site-specific Toxics Emissions Inventory Plan. The plan specifies in detail how LAWRENCE LIVERMORE NATL SECURITY, LLC will inventory our facility's emissions of all toxic substances on the list of substances subject to the Act. The plan provides a comprehensive and detailed description of the methods that will be used to quantify air releases or potential air releases of listed substances from all points of release. The plan also includes quantification methods which result in accurate and comprehensive characterization of releases and comply with all applicable requirements of the “Hot Spots” regulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Lawrence Livermore National Security, LLCSite 300: Toxic Emissions Inventory Plan for ABA 2588 California Air Toxics "Hot Spots" Information and Assessment Act of 1987 (Revision 3.0)

The Air Toxics "Hot Spots" Information and Assessment Act (AB 2588 or the “Act”) was enacted in September 1987. Under the Act, stationary sources are required to report the types and quantities of certain toxic substances their facilities routinely release into the air. AB 2588 is designed to provide information to state and local agencies and to the general public on the extent of airborne emissions from stationary sources and the potential public health impacts of those emissions. The San Joaquin Valley Air Pollution Control District (the District) is mandated by the State to implement AB 2588. On March 6, 2015, The State Office of Environmental Health Hazard Assessment (OEHHA) adopted changes to the Air Toxics Hot Spots Program Guidance Manual for the Preparation of Health Risk Assessments. These revisions were designed to incorporate three technical support documents and to provide enhanced protection of children as required under state law (SB 25, Escutia, 1999). Due to these recent changes, and the corresponding potential increases in calculated health risk, the District notified LAWRENCE LIVERMORE NATIONAL SECURITY, LLC that we must be re-evaluated under AB 2588. Pursuant to the Air Toxics "Hot Spots" Information and Assessment Act of 1987, we have prepared a comprehensive, site-specific Toxics Emissions Inventory Plan. The plan specifies in detail how LAWRENCE LIVERMORE NATIONAL SECURITY, LLC will inventory our facility's emissions of all toxic substances on the list of substances subject to the Act. The plan provides a comprehensive and detailed description of the methods that will be used to quantify air releases or potential air releases of listed substances from all points of release. The plan also includes quantification methods which result in accurate and comprehensive characterization of releases and comply with all applicable requirements of the “Hot Spots” regulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Advanced Airfoil Cooling Schemes to Increase Efficiency in Gas Turbines for Combined Heat and Power Applications

This report describes a three-year interdisciplinary effort funded by the U.S. Department of Energy’s (DOE) Energy Efficiency and Renewable Energy/Advanced Manufacturing Office (EERE/AMO) to promote market penetration of combined heat and power (CHP) technologies. Prior studies have shown the technical potential for CHP in the United States is much larger than the current deployment of CHP systems. A large portion of the technical potential CHP market aligns with small (<20 MWe) gas turbines. CHP systems are an attractive alternative to reduce greenhouse gas (GHG) emissions. For example, CHP systems can reduce GHG emissions by 30–40% relative to a conventional boiler and power configuration. These GHG emission reductions are “avoided emissions” which means no CO 2 separation or sequestration is required. This report describes an effort to use additive manufacturing (AM) technologies and advanced airfoil cooling designs to increase the turbine inlet temperature by 100 °C for small gas turbines typically used in CHP systems. At the beginning of this effort, baseline performance data for small gas turbines was not available, and the potential benefits of cooling system improvements were not quantified in the available literature.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Status Report on Regulatory Criteria Applicable to the Use of Artificial Intelligence (AI) and Machine Learning (ML)

Although the interest in the use of artificial intelligence (AI) and machine learning (ML) in nuclear energy is increasing rapidly, at present their implementation is limited. This rapid increase in interest is not surprising considering that implementing AI and ML technology would allow for continuous monitoring, facilitate the implementation of predictive maintenance with optimized staffing plans, enable automation and autonomy opportunities that could drastically reduce fixed operation and maintenance costs, and provide training for operations and maintenance. Other industries are using AI for construction, and in the nuclear arena AI could provide great benefit in decommissioning activities. The ability of AI and ML to operate in real time vastly increases their potential impact. Before AI can be used in design, operations, or as a regulatory tool, the specifics on the regulations applicable to the use of AI for nuclear power applications need to be established. The difficulty is that the specific use cases will dictate the applicability of regulations. For example, even within the application domain associated with operations, the regulations might vary if the AI is used to create a virtual reference for plant operations or is used for training, optimization of maintenance intervals, prioritization of maintenance activities, etc. Different still is if the AI is to be used for design or setting technical specifications, which will introduce additional requirements. US Nuclear Regulatory Commission (NRC) licensing reviews are based on an applicant’s design meeting its performance assessment based on (1) safety goals and objectives, (2) deterministic and/or probabilistic analysis of accident scenarios, and (3) quantitative assessment of design alternatives against the safety goals and objectives using accepted engineering tools, methodologies, and performance criteria. The current regulatory framework does not explicitly address AI or autonomous control. However, as implementing AI technology will require the use of a digital platform, it must meet the requirements of an instrumentation and control (I&C) system. The regulatory requirements for AI, which will be incorporated into the I&C system, will be very dependent on how it is used (i.e., its functionality, safety classification, etc.). The licensing process is primarily risk-based with the identification of components and systems as nonsafety, important to safety, or safety related. A risk-informed approach allows further gradation of components and systems based on risk metrics such as core damage frequency or large early release fractions. Thus, the use cases and the risk categorization of impacted systems and components will determine the regulatory requirements. Regardless of how AI is used it presents new opportunities for risk-informing operating, maintenance, and regulatory decisions. Trustworthiness, transparency, and the ability to validate and verify the results will be paramount in showing that the systems and plant still meet their performance requirements. This report describes the results of research to identify regulatory implications of AI technologies and their uses. Specifically, this report reviews current regulatory guidance relevant to the application of AI for design (including design changes or new designs including advanced reactors), construction, operations, training, maintenance, research, testing, and as a regulatory tool. AI can be automated at different levels from purely informative purposes to autonomous controls. The focus of this review included determination of constraints on the application of AI technology, identification of any regulatory gaps or uncertainties, and clarification of anticipated technical basis information likely to be important for regulatory acceptance of these technologies. Currently, any use of AI at nuclear power plants is focused on nonsafety-related applications. The NRC and other regulatory bodies are evaluating providing guidance to address gaps rather than create new regulations to address the use of AI and ML. This approach seems to be the best to encourage AI development without adding regulatory uncertainty.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

RePED 250: Manufacturing and Market Analysis of High-Temperature Alternators

The novel repetitive pulsed electric drill 250 (RePED 250) has the potential to greatly lower the costs and drilling times of geothermal projects. This tool discharges electric pulses through hard rock formations, shattering the rock in tension and allowing it to be quickly removed. One hurdle in bringing this technology to market is the RePED 250 downhole alternator. This component is essential for supplying power to the electronic drilling tool. There are currently no downhole tools on the market that meet the RePED 250 alternator's high temperature and power requirements. This report focuses on the path to commercialization for this novel alternator technology being developed as part of the RePED 250 project. One aim of this work is to identify the geothermal market size for the RePED 250 alternator, as well as other potential markets for this technology outside of geothermal. The geothermal market is very small, with only approximately 13 wells drilled in the United States each year. The worldwide market is several times this size and growing each year. The ability of the RePED 250 technology to drastically reduce the cost of geothermal projects may also lead to an increase in this market size. Technology developed for the high-temperature, high-power RePED 250 alternator can also be used to create high-temperature and high-power motors. These motors and alternators will have potential applications in oil and gas drilling, a $300 billion dollar industry in the United States alone, as well as in more distant industries such as aircraft, weapon systems, space exploration, and electric vehicles. Other aspects of the RePED 250 alternator's path to commercialization are also analyzed, including the supply chain for production materials and potential manufacturing methods. The supply chain and manufacturing practices for low-temperature motors and alternators are well established and require relatively minor changes for the high-temperature and high-power RePED 250 alternator. Sourcing for high-temperature materials has been identified, as well as potential supply chain risks. These most notably include electrical steel and high-temperature samarium cobalt (SmCo) magnets. Overall, these risks are not expected to be significant at the likely manufacturing scale required for the RePED 250.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Hanford Waste Treatment Plant Effluent Management Facility Stack Effluent Monitoring: Sampling Probe Location Qualification Evaluation

The Hanford Tank Waste Treatment and Immobilization Plant Effluent Management facility (EMF) stack monitor location was qualified using the LV-S1 scale model stack as a baseline, augmented by the LB-S1 and LV-S2 scale model stacks to address the Direct Feed Low Activity Waste Effluent Management Facility Vessel Vent Process (DVP) injection into the main Active Confinement Ventilation (ACV) system duct. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale models and its sampling locations were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the EMF stack was performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of stack flow rates for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on the LV-S1 scale model test DV values, the corresponding stack flow rates for the EMF stack are as listed in Table S1. Table S1. Effluent Management Facility Stack Qualified Flow Range. Stack Parameter EM-1 Minimum Qualified Stack Flow (scfm) 781 Maximum Qualified Stack Flow (scfm) 53,432 The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack test at the EMF. Flow angle results were less than 5°; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition ranged between 2.2% COV and 4.3% COV, which were all within the range of the target % COV values from the scale model tests on the LV-S1, LB-S1, and LV S2 scale models. Based on these stack verification test results, the EMF filtered exhaust stack sampling location meets the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes each combination of ACV fan with the DVP exhausters. Further changes to the system configuration or operating conditions that are outside the qualified flow rates described in this report may require additional tests or analyses to determine compliance with the standard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Hanford Waste Treatment Plant LAB Facility Stack Effluent Monitoring: Sampling Probe Location Qualification Evaluation

The Waste Treatment Plant laboratory (LAB) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAB stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on these DV values, the corresponding stack flow rates for each of the LAB stacks are 625 to 47,237 scfm for LB-C2, 1,704 to 103,131 scfm for LB-S1, and 467 to 18,088 scfm for LB-S2. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAB facility. Flow angle results were primarily less than 10 degrees, except for the LB-C2 Fan A results, which were an average of 17.6 degrees; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition averaged between 1.5 and 3.5% COV, which were all within the range of the target %COV values from the scale model tests. Based on these stack verification test results, the three LAB filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan as well as dual-fan operations for LB-C2, each of the dual-fan operating conditions for LB-S1, and each single-fan operating condition for LB-S2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Hanford Waste Treatment Plant Low Activity Waste Facility Stack Effluent Monitoring - Sampling Probe Location Qualification Evaluation

The Hanford Tank Waste Treatment and Immobilization Plant low activity waste (LAW) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAW stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on these DV values, the corresponding stack flow rates for each of the LAW stacks are 815–55,758 scfm for LV-S1, 980–112,078 scfm for LV-S2, 264–22,901 scfm for LV-S3, and 981–79,832 scfm for LV-C2. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAW facility. Flow angle results were primarily less than 10°, except for one LV-S2 Fan A result, which was 13.2°; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition ranged between 1.5 COV and 9.2% COV, which were all within the range of the target % COV values from the scale model tests. Based on these stack verification test results, the four LAW filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan operating conditions for LV-S1 and LV-S2, dual-fan operations for LV-S3 at both the continuous air monitor and record sampler locations, and both the single-fan as well as the dual-fan operations for LV-C2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Hanford Waste Treatment Plant LAB Facility Stack Effluent Monitoring: Sampling Probe Location Qualification Evaluation

The Waste Treatment Plant laboratory (LAB) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack, and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAB stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing, determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. A practical range for the full-scale stack qualification uses the average DV through 6 DV from the scale model tests to compute the corresponding flow rates. Table S1 lists the operating flow rates along with the average and maximum qualified stack flow rates for each of the LAB facility stacks. For each stack, the operating flow is below the maximum qualified stack flow, which means that the scale model test results are acceptable for stack qualification. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be ≤20°. Second, the velocity uniformity at the full-scale stack must be ≤20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAB facility. Flow angle results were primarily less than 10°, except for the LB-C2 Fan A results, which were an average of 13.7°; all flow angle results were within the ≤20° criterion. The velocity uniformity results for each test condition averaged between 1.5 and 4.1% COV, which were all within the range of the target percent coefficient of variation values from the scale model tests. Based on these stack verification test results, the three LAB filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan as well as dual-fan operations for LB-C2, each of the dual-fan operating conditions for LB-S1, and each single-fan operating condition for LB-S2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Hanford Waste Treatment Plant Effluent Management Facility Stack Effluent Monitoring: Sampling Probe Location Qualification Evaluation

The Hanford Tank Waste Treatment and Immobilization Plant Effluent Management Facility (EMF) stack monitor location was qualified using a combination of scale model stacks to mitigate the risk of identifying that the sampling location does not meet the qualification criteria on the full-scale stack. The LV-S1 scale model stack was used as a baseline, augmented by the LB-S1 and LV-S2 scale model stacks to address the Direct Feed Low Activity Waste Effluent Management Facility Vessel Vent Process (DVP) injection into the main Active Confinement Ventilation (ACV) system duct. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling locations were geometrically similar to the actual stack, and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. The LV-S1, LB-S1, and LV-S2 scale model stack tests have met the criteria of the ANSI/HPS N13.1-1999 standard to demonstrate the stack sampling locations are well mixed. Verification tests of the EMF stack were performed at normal operating conditions. The minimum 1/6 DV value and the maximum 6 DV value from the scale model testing determine the range of stack flow rates for which the full-scale stack may be operated while remaining in compliance with the stack verification criterion. A practical range for the full-scale stack qualification uses the average DV through 6 DV from the scale model tests to compute the corresponding flow rates. Table S1 lists the operating flow rate along with the average and maximum qualified stack flow rate based on the LV-S1 scale model DV values. The operating flow is below the maximum qualified stack flow, which means that the scale model test results are acceptable for stack qualification. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be ≤20°. Second, the velocity uniformity at the full-scale stack must be ≤20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack test at the EMF. Flow angle results were <5°; all flow angle results were within the ≤20° criterion. The velocity uniformity results for each test condition ranged between 2.2% COV and 4.3% COV, all of which were within the range of the target % COV values from the scale model tests on the LV-S1, LB-S1, and LV S2 scale models. Based on these stack verification test results, the EMF filtered exhaust stack sampling location meets the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all planned fan operating configurations. This includes each combination of ACV fans with DVP exhausters. Further changes to the system configuration or operating conditions that are outside the qualified flow rates described in this report may require additional tests or analyses to determine compliance with the standard.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Pressure-Dependent Thermal Expansion Coefficient by a Diamond Anvil Cell

A thermal expansion coefficient (αp) is an essential thermophysical quantity for high-pressure research. The thermal expansion coefficient is the volume change over the temperature in an isobaric heating process. Although isobaric heating processes for diamond anvil cell (DAC) have been conducted by keeping the pressure constant during heating, pressure determination at high-temperature high pressure is debatable for decades long. In this paper, a revertible heating/cooling approach is presented, while its pressure determination at high-temperature high pressure is not required. We report a pressure-dependent thermal expansion coefficient of MgO at 9.5 GPa by reversible heating/cooling was determined by a DAC and its result matches the one collected by a large volume press, whose isobaric heating was conducted by manually adjusting its load/pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain

The binding affinity of nicotinoids to the binding residues of the a4ß2 variant of the nicotinic acetylcholine receptor (nAChR) was identified as a strong predictor of the nicotinoid’s addictive character. Using ab-iniito calculations for model binding pockets of increasing size comprising of 3, 6, and 14 amino acids (3AA, 6AA, and 14AA) that are derived from the crystal structure, the differences in binding affinity of 6 nicotinoids, namely nicotine (NIC), nornicotine (NOR), anabasine (ANB), anatabine (ANT), myosmine (MYO), and cotinine (COT) were correlated to their previously reported doses required for increases in intracranial self-stimulation (ICSS) thresholds, a metric for their addictive function. By employing the many body decomposition, the differences in the binding affinities of the various nicotinoids could be attributed mainly to the proton exchange energy between the Pyridine and non-Pyridine rings of the nicotinoids and the interactions between them and a handful of proximal amino acids, namely Trp156, Trpß57, Tyr100, and Tyr204. Interactions between the guest nicotinoid and the amino acids of the binding pocket were found to be mainly classical in nature, except for those between the nicotinoid and Trp156. The larger pockets were found to model binding structures more accurately and predicted the addictive character of all nicotinoids while smaller models, which are more computationally feasible, would only predict the addictive character of nicotinoids that are similar to nicotine. Here, the present study identifies the binding affinity of the guest nicotinoid to the host binding pocket as a strong descriptor of the nicotinoid’s addiction potential and as such it can be employed as a fast screening technique for the potential addiction of nicotine analogs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Radical Treatment of Haloacetonitriles in Aqueous Systems: A Kinetic Study

Haloacetonitriles (HANs) are important drinking water disinfection byproducts formed through the chlorination and chloramination of amino acids. Although HAN concentrations in treated water are usually lower than trihalomethanes, they are still of major concern due to their higher cyto- and genotoxicity. HANs undergo chemical transformations by hydrolysis on the hour to week time scales; however, for possible direct water reuse situations, their active removal using advanced oxidation/reduction processes (AO/RPs) may be required. We report here our systematic kinetic study of the four major AO/RP radiolysis species, oxidizing hydroxyl (·OH) and sulfate (SO 4 −· ) radicals and reducing hydrated electron (e aq − ) and hydrogen atoms (H · ) with five HANs (mono-, di-, and trichloroacetonitriles and mono- and dibromoacetonitriles) in water measured using electron pulse radiolysis techniques. At ambient temperatures and pH 1−7, significant reactivity was found for e aq − ( k = (1−5) × 10 10 M −1 s −1 ) and H · atoms ( k = (1 − 40 × 10 7 M −1 s −1 ), but only minimal oxidation by ·OH ( k = (0.6−10) × 10 7 M −1 s −1 ) and SO 4 −· ( k = (0.2−4) × 10 6 M −1 s −1 ) occurred. These data suggest that the large-scale AO/RP treatment of these contaminants will be effective for deaerated reducing systems, where the reductive electron-induced degradation of HANs will occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

UMLS users and uses: a current overview

Abstract The US National Library of Medicine regularly collects summary data on direct use of Unified Medical Language System (UMLS) resources. The summary data sources include UMLS user registration data, required annual reports submitted by registered users, and statistics on downloads and application programming interface calls. In 2019, the National Library of Medicine analyzed the summary data on 2018 UMLS use. The library also conducted a scoping review of the literature to provide additional intelligence about the research uses of UMLS as input to a planned 2020 review of UMLS production methods and priorities. 5043 direct users of UMLS data and tools downloaded 4402 copies of the UMLS resources and issued 66 130 951 UMLS application programming interface requests in 2018. The annual reports and the scoping review results agree that the primary UMLS uses are to process and interpret text and facilitate mapping or linking between terminologies. These uses align with the original stated purpose of the UMLS.

Amos, Liz↗