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DOE OSTI2023

The cosmic web around the Coma cluster from constrained cosmological simulations

Galaxy clusters in the Universe occupy the important position of nodes of the cosmic web. They are connected among them by filaments, elongated structures composed of dark matter, galaxies, and gas. The connection of galaxy clusters to filaments is important, as it is related to the process of matter accretion onto the former. For this reason, investigating the connections to the cosmic web of massive clusters, especially well-known ones for which a lot of information is available, is a hot topic in astrophysics. In a previous work, we performed an analysis of the filament connections of the Coma cluster of galaxies, as detected from the observed galaxy distribution. In this work we resort to a numerical simulation whose initial conditions are constrained to reproduce the local Universe, including the region of the Coma cluster to interpret our observations in an evolutionary context. We detect the filaments connected to the simulated Coma cluster and perform an accurate comparison with the cosmic web configuration we detect in observations. We perform an analysis of the halos’ spatial and velocity distributions close to the filaments in the cluster outskirts. We conclude that, although not significantly larger than the average, the flux of accreting matter on the simulated Coma cluster is significantly more collimated close to the filaments with respect to the general isotropic accretion flux. This paper is the first example of such a result and the first installment in a series of publications which will explore the build-up of the Coma cluster system in connection to the filaments of the cosmic web as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Investigations Towards Ultra-Low Cost Nb 3 Sn SRF Fabrication via Melt Casted Bronze Route Processing

Here, a novel approach to fabricating Nb 3 Sn SRF cavities and other RF components using an ultra-low-cost melt casting fabrication process has been investigated. This simple, low cost melt casting technique has the potential to be used to fabricate nearly any superconducting Nb3Sn structure using either the Bronze Route (BR), Internal Tin (IT), External Tin (ET) processes as well as normal conducting pure copper (Cu) cavities. Most of the heat treated samples that were examined using SEM/EDX seemed to show a reasonable correlation of T c onset and transition width (ΔT c ) of the ingots initial/starting Sn content to the desired stoichiometric Nb 3 Sn phase, where the lower starting Sn content coupons resulted in lower T c 's with broader transition widths and the higher starting Sn coupons resulted in higher T c 's with narrower ΔT c ’s. The best samples had T c onsets ~17-18 K and ΔT c 's < 2 K. Two samples were further tested for RF surface resistance (R s ) and Quality Factor (Q) at JLAB. Here, these RF measurements were performed at 7.4 GHz using a calorimetric technique and showed two transitions, one at ~ 8 K and another at ~ 14 K; values of R s were at least two orders of magnitude higher than similar high quality Nb 3 Sn films directly deposited substrates by JLAB and with another superconducting transition close to the superconducting transition temperature of niobium. Substantial improvements in the processing variables ranging from higher quality of the initial ingots with higher Sn content, to better electropolishing and reaction heat treatment regimens will be necessary to realize improved RF performance metrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Tritium Breeding Ratio Evaluation of Solid Breeder Concepts for the FESS-FNSF

This paper presents a parametric study of the Fusion Energy System Studies-Fusion Nuclear Science Facility’s (FNSF’s) tritium breeding performance for several solid breeder concepts, neutron multiplying materials, and blanket materials, assuming volume fractions based on the most recent FNSF design as a realistically representative fusion facility. In this study, we initially surveyed the tritium breeding ratio (TBR) of several solid breeder concepts by employing a simplified but efficient one-dimensional (1-D) infinite cylinder reduced-order model (ROM). Parametric studies were performed with the ROMs for the full range of breeder-to-multiplier ratios to identify the optimum mixture compositions for each breeder type that would lead to a maximum TBR. These optimized breeder-multiplier combinations were then homogenized with FNSF blanket component materials to estimate their impacts on the TBR. Subsequently, as a validation step for the optimal designs, TBR calculations were performed using a more realistic modified 1-D ROM with inner and outer breeding regions, as well as with a fully detailed 22.5-deg three-dimensional (3-D) sector of the FNSF to assess the impact of geometry details on the TBR. The differences between the two 1-D models were negligible, while the ROMs were able to correctly predict trends and identify the maximum and minimum TBR cases, as well as show consistent biases relative to the results produced by the full 3-D, 22.5-deg sector for specific breeder/multiplier combinations. Solid breeder concepts such as Li 2 O, Li 4 SiO 4 , and Li 8 ZrO 6 outperformed all others in this study in terms of TBR performance when combined with all the neutron multiplier materials selected. Here, an underlying goal of this study was to develop and improve rapid and reliable ROMs to aid designers during parametric optimizations of highly complex and computationally expensive fusion models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Physics-Informed Machine Learning for Epidemiological Models

One challenge of using compartmental SEIR models for public health planning is the difficulty in manually tuning parameters to capture behavior reflected in the real-world data. This team conducted initial, exploratory analysis of a novel technique to use physics-informed machine learning tools to rapidly develop data-driven models for physical systems. This machine learning approach may be used to perform data assimilation of compartment models which account for unknown interactions between geospatial domains (i.e. diffusion processes coupling across neighborhoods/counties/states/etc.). Results presented here are early, proof-of-concept ideas that demonstrate initial success in using a physically informed neural network (PINN) model to assimilate data in a compartmental epidemiology model. The results demonstrate initial success and warrant further research and development.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

PDRD Project 19039 - All metal vacuum scroll pump development for tritium

Currently the United States relies on a single source, foreign company, Eumeca (formerly Normetex) for the supply of an all metal vacuum scroll pump to process tritium. This “one of a kind”, all metal, vacuum scroll pump utilizes no “wetted”, polymeric materials that degrade prematurely when exposed to tritium. U.S. based vacuum scroll pump suppliers typically utilize a polymer, Teflon®, as a tip seal material at the edge of the scroll impellers for proper pump function. Teflon® is known to degrade within a relatively short time frame (approximately 1 year) when continually exposed to tritium gas. This degradation results in “flaking” of the Teflon® material which results in particulate contamination of the process gas stream. While filtration of the particulate is possible, doing so requires additional maintenance which is costly in a glovebox environment. In addition, filtration can degrade pumping system performance as particulate collects in the filter media over time. To date, all of the well established U.S and European based vacuum scroll pump manufacturers have been uninterested in developing an all metal vacuum scroll pump that does not use a polymeric scroll tip seal. This position is taken as the vacuum scroll pump manufacturers do not see a large enough market to make it profitable for them to develop and market an all metal vacuum scroll pump. In the mid 2000s, one company, Air Squared, Inc., a small Original Equipment Manufacturer (OEM) specializing in design and fabrication of custom scroll vacuum pumps and compressors, was willing to pursue the effort. The first design effort incorporated Vespel® as a polymeric tip seal material. Results of this effort led to realizing the affect that the Met-Bel MB-601 metal bellows pump has on performance when used as a backing pump for an all metal vacuum scroll pump without a scroll tip seal. As a result, Air Squared subsequently designed an all metal vacuum scroll pump without a tip seal material for evaluation. Although the initial, all metal version of the Air Squared pump was found deficient in regard to scroll impeller stiffness, which resulted in scroll contact, general design and pump performance was verified to be adequate. SRS PDRD Project 19039 was launched in 2019 as a 3rd attempt with Air Squared, Inc. in regard to development of an all metal vacuum scroll pump for consideration as an equivalent to the Eumeca/ Normetex pump. The effort specified 300 series stainless steel for the scroll impellers, all metal sealing, and design to meet tritium throughput and ultimate vacuum requirements. In addition, a 60 psig design pressure rating requirement was specified for the pump containment boundary. The 3rd generation Air Squared pump has been designed, fabricated, and has received preliminary testing. Preliminary testing has indicated proper leak tightness and pump performance. However, work continues regarding development of a pumping chamber containment bellows that can be subjected to 66 psig without damage to the bellows. Work will continue in 2020 and 2021 to pursue a pumping chamber containment bellows that meets the pressure rating requirement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Fate of supernova progenitors in massive binary systems

ABSTRACT How massive stars end their lives depends on the core mass, core angular momentum, and hydrogen envelopes at death. However, these key physical facets of stellar evolution can be severely affected by binary interactions. In turn, the effectiveness of binary interactions itself varies greatly depending on the initial conditions of the binaries, making the situation much more complex. We investigate systematically how binary interactions influence core–collapse progenitors and their fates. Binary evolution simulations are performed to survey the parameter space of supernova progenitors in solar metallicity binary systems and to delineate major evolutionary paths. We first study fixed binary mass ratios ($q=M_2/M_1$ = 0.5, 0.7, and 0.9) to elucidate the impacts of initial mass and initial separation on the outcomes, treating separately Type Ibc supernova, Type II supernova, accretion-induced collapse (AIC), rapidly rotating supernova (Ibc-R), black hole formation, and long gamma ray burst (long GRB). We then conduct 12 binary population synthesis model calculations, varying the initial condition distributions and binary evolution parameters, to estimate various supernova fractions. We obtain a Milky Way supernova rate $R_{\rm SN} = (1.78$–$2.47) \times 10^{-2} \, {\rm yr}^{-1}$ which is consistent with observations. We find the rates of AIC, Ibc-R, and long GRB to be $\sim 1/100$ the rate of regular supernovae. Our estimated long GRB rates are higher than the observed long GRB rate and close to the low luminosity GRB rate, although care must be taken considering our models are computed with solar metallicity. Furthering binary modelling and improving the inputs one by one will enable more detailed studies of these and other transients associated with massive stars.

Astronomy & Astrophysics↗

DOE OSTI2023

The role of international collaboration in the United States geologic disposal research program

Abstract. More than a decade ago, the United States disposal program discontinued all research activities focused on the unsaturated fractured tuff formation at Yucca Mountain as the geologic disposal site for spent fuel and high-level radioactive waste. A new research and development (R&D) program was initiated to provide a sound technical basis for alternative disposal options across clay, crystalline, and salt rocks. The goals of this broad program were (and still are) to (1) increase confidence in the robustness of generic disposal concepts, (2) develop the science and engineering tools needed to support disposal concept implementation, and (3) conduct R&D on the direct disposal of existing dual-purpose (storage and transportation) canisters. Recognizing the benefits of international collaboration toward the common goal of safely and efficiently managing the back end of the nuclear fuel cycle, the program emphasized international cooperation as an effective strategy for sharing information and knowledge. In a multi-laboratory effort coordinated by Lawrence Berkeley National Laboratory, the United States Department of Energy (DOE) program established formal and informal cooperation partnerships with several international initiatives and institutions and developed a number of collaborative R&D activities in important research areas, such as engineered barrier integrity, near-field perturbations, radionuclide transport, performance assessment, and methods for characterization and monitoring of engineered and natural barriers. This presentation gives an overview of these R&D activities, with a specific focus on activities that improve our current understanding of the coupled thermal–hydrological–mechanical–chemical (THMC) processes occurring in engineered and natural barriers. We start with a brief review of selected international collaboration initiatives and then describe a few specific collaboration projects. We focus specifically on such studies that use experimental data sets provided by international research cooperation for joint modeling work to increase confidence in performance-relevant predictions of coupled processes. Overall, the focus on international collaboration has allowed deep engagement of US researchers with the international waste management R&D community in terms of best practices, new scientific advances, state-of-the-art simulation tools, new monitoring and performance confirmation approaches, and lessons learned. The joint R&D with international researchers, worldwide sharing of knowledge and experience, and access to relevant data and experiments from a variety of host rocks have helped our researchers to significantly improve their understanding of the current technical basis for disposal in a range of potential host rock environments. International collaboration also provides ample opportunity for training and educating junior staff that are well suited to move the United States disposal research program forward into the next decades, a promising avenue for developing a next-generation workforce of disposal scientists.

Birkholzer, Jens T.↗

DOE OSTI2022

The impact of infill percentage and layer height in small-scale material extrusion on porosity and tensile properties

We report material extrusion additive manufacturing is prone to introducing porosity within the structure due to the layer-by-layer construction using elliptical beads of material. This open porosity ultimately plays a role in determining the mechanical properties of printed parts. The shape, size, and amount of porosity within a printed part is influenced by a variety of factors, including nozzle diameter, infill percentage, layer height, raster orientation, and print speed. While several studies have investigated these and other parameters’ effects on mechanical performance and porosity, better understanding the interconnected relationships is crucial in balancing the various input parameters to achieve maximum strength. This work initially examined the influence of key print parameters (infill percentage and layer height) on the internal porosity of a printed Acrylonitrile Butadiene Styrene (ABS) part. Then, the print parameters and internal porosity were statistically correlated to final mechanical properties. Porosity was further classified as either open or closed to differentiate between connected voids in the mesostructure from isolated voids within the material itself. Mechanical performance increased with an increasing density and infill percentage, displaying a 224 % increase in elastic modulus and a 150 % increase in ultimate tensile strength. The contribution of layer height was found to be conditional upon the infill percentage.

3D Printing↗

DOE OSTI2024

Novel Microbial Routes to Synthesize Industrially Significant Precursor Compounds

Ethylene is the most widely employed organic precursor compound in industry. The potential to impact ethylene formation via recently discovered microbial processes is tenable using plentiful CO2 feedstocks. The overall long-term objective of this project was to develop an industrially compatible microbial process to synthesize ethylene in high yields. The key objective of this project was to fully define and initially characterized a recently discovered and genetically regulated anaerobic pathway to produce high levels of ethylene called the Dihydroxyacetone Phosphate - Ethylene Pathway in phototrophic bacteria. This was addressed through the following specific aims: 1. Fully probe the catalytic potential of all enzymes of the DHAP ethylene pathway and determine the regulatory mechanism of DHAP-ethylene pathway gene expression. 2. Discover effective and active ethylene enzymes encoded in cultured and uncultured organisms from anoxic environments. 3.Model the thermodynamics and kinetics of ethylene synthetic pathways to guide engineering efforts in integrating best performing DHAP-ethylene pathway enzymes into model bacteria chassis for enhance ethylene yields. Through this project we discovered the initially missing genetic and enzyme component of the DHAP-ethylene pathway that directly synthesized ethylene and other important industrial compounds like methane and ethane from specific substrates. We uncovered and partially characterized a nitrogenase-like reductase that functions in DHAP-ethylene pathway specifically and in methionine synthesis in general. This nitrogenase-like system is called the Methylthio-Alkane Reductase (MAR) for its ability to cleave volatile organic sulfur compounds into methanethiol (CH3-SH) for methionine synthesis and a hydrocarbon byproduct. Key to the DHAP-ethylene pathway, MAR is the essential enzyme that cleaves 2-methylthioethanol (CH3-S-CH2-CH2-OH) into ethylene. Coordinately, we uncovered that the MAR genes and genes associated with conversion of methanethiol (CH3-SH) to methionine are under genetic control of a LysR Type Transcriptional Regulator called SalR, whose activity is dependent upon the amount of sulfate available to the cell. When sulfate as the preferred sulfur source for cell growth drops below 200 micromolar, SalR become active for expressing the MAR and methionine biosynthesis genes to enable the cell to grow from volatile organic sulfur compounds and make ethylene. Metabolic thermos-kinetic modeling revealed that these MAR reactions for ethylene and other hydrocarbon production are highly thermodynamically favorable and are one of the largest driving forces for ethylene production by the DHAP-ethylene pathway for high ethylene yields. Modeling also indicated that a key aldolase and to a lesser extent an isomerase of the DHAP-ethylene pathway for production of the ethylene precursor, 2-methylthioethanol, also would increase ethylene yields. Through metagenomic mining and gene synthesis by the JGI DNA synthesis program, over 500 aldolase and isomerase homologs were synthesized and screened. From this, variants were uncovered with substantially higher activity that increased ethylene yields 5-fold via the aldolase reaction and 1.5-fold via the isomerase reaction. Each of these elements that increase ethylene production were integrated together via plasmid under appropriate gene promoter elements in the phototrophic bacterium, Rhodospirillum rubrum, resulting in at least 3 orders of magnitude increase in ethylene yield from carbon dioxide feedstock.

10 SYNTHETIC FUELS↗

DOE OSTI2023

Deep learning-enabled natural language processing to identify directional pharmacokinetic drug–drug interactions

Background. During drug development, it is essential to gather information about the change of clinical exposure of a drug (object) due to the pharmacokinetic (PK) drug-drug interactions (DDIs) with another drug (precipitant). While many natural language processing (NLP) methods for DDI have been published, most were designed to evaluate if (and what kind of) DDI relationships exist in the text, without identifying the direction of DDI (object vs. precipitant drug). Here we present a method for the automatic identification of the directionality of a PK DDI from literature or drug labels. Methods. We reannotated the Text Analysis Conference (TAC) DDI track 2019 corpus for identifying the direction of a PK DDI and evaluated the performance of a fine-tuned BioBERT model on this task by following the training and validation steps prespecified by TAC. Results. This initial attempt showed the model achieved an F-score of 0.82 in identifying sentences as containing PK DDI and an F-score of 0.97 in identifying object versus precipitant drugs in those sentences. Discussion and conclusion. Despite a growing list of NLP methods for DDI extraction, most of them use a common set of corpora to perform general purpose tasks (e.g., classifying a sentence into one of several fixed DDI categories). There is a lack of coordination between the drug development and biomedical informatics method development community to develop corpora and methods to perform specific tasks (e.g., extract clinical exposure changes due to PK DDI). We hope that our effort can encourage such a coordination so that more “fit for purpose” NLP methods could be developed and used to facilitate the drug development process.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Small Punch Testing of Molybdenum-99 Targets

Northstar Medical Radioisotopes is developing an accelerator-based method to produce 99 Mo, which is a parent isotope of the commonly used 99m Tc medical isotope. The Mo targets being designed for the accelerator will be produced from enriched 100 Mo, also known as aMo . Pressed and sintered powder feedstock is used to fabricate aMo targets, producing 29 mm disk-shaped targets. The targets are subjected to 1–6 days in line of an electron beam with subsequent dissolution of the disk to retain the 99 Mo, which decays to 99m Tc at radio-pharmacies. The press and sinter method is advantageous because the inherent porosity produced by this method enables increased surface area and therefore increased flow of dissolution media, decreasing the dissolution time and reducing the need for a highly acidic media. Although porosity aids in dissolution, it reduces the mechanical strength and ductility. Targets require good mechanical integrity when subjected to the conditions in the accelerator. Therefore, Northstar is seeking methods to rapidly test disk samples after fabrication to assure mechanical performance metrics are achieved. This report details the design and testing of a small punch test (SPT) that accommodates the 29 mm disk. Initial data were used to relate the SPT data to tensile properties, such as the yield strength (YS), ultimate tensile strength (UTS), and total elongation to failure. Although the SPT has been established as a somewhat reliable method for testing metallic materials, few studies have applied the SPT to refractory materials such as Mo. Based on tensile testing performed at Oak Ridge National Laboratory on different Mo samples, correlation between the Mo tensile and SPT properties could be performed, establishing a standard calibration that could be applied to other Mo samples. To test the efficacy of the SPT with Mo, multiple different disk batches were fabricated under different conditions (e.g., pressure, lubricant) with commercially available pure Mo powder. Generally, only a UTS could be well defined because the press and sinter disks failed under brittle fracture, making it difficult to determine the YS and elongation. Compared with disks fabricated with aMo powder, the aMo samples underperformed their pure nat Mo counterparts. This report summarizes the current status of the SPT, but further evaluation is needed before it can be applied as a reliable quality assurance tool.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

In Situ Synthesis of Graphene-Coated Silicon Monoxide Anodes from Coa-Derived Humic Acid for High-Performance Lithium-Ion Batteries

Silicon monoxide (SiO) is attaining extensive interest amongst silicon-based materials due to its high capacity and long cycle life; however, its low intrinsic electrical conductivity and poor coulombic efficiency strictly limit its commercial applications. Here low-cost coal-derived humic acid (HA) is used as a feedstock to synthesize in-situ graphene-coated disproportionated SiO (D-SiO@G) anode with a facile method. HRTEM and XRD confirm the well-coated graphene layers on an SiO surface. Scanning Transmission X-ray Microscopy (STXM) and X-ray Absorption Near-Edge Structure (XANES) spectra analysis indicate that the graphene coating effectively hinders the side-reactions between the electrolyte and SiO particles . As a result, the D-SiO@G anode presents an initial discharge capacity of 1937.6 mAh g -1 at 0.1 A g -1 and an initial coulombic efficiency (ICE) of 78.2%. High reversible capacity (1023 mAh g -1 at 2.0 A g -1 ), excellent cycling performance ( 72.4% capacity retention after 500 cycles at 2.0 A g -1 ), and rate capability (774 mAh g -1 at 5 A g -1 ) results are substantial. Full coin cells assembled with LiFePO 4 electrodes and D-SiO@G electrodes display impressive rate performance. These results indicate a promising potential for practical use in high-performance lithium-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Comparative Analysis of HEATNETS for Geothermal Network Performance: Preprint

Thermal energy networks (TENs), also known as 5th generation district energy systems, or more specifically geothermal networks when exchanging heat with geothermal boreholes, are an important technology for decarbonization. In these networks an ambient loop connects buildings and thermal sources, such as a borehole field, to exchange energy and maintain a desired loop temperature. Water-source heat pumps are used at the buildings to connect to the ambient or thermal loop to meet to the building heating and cooling loads and maintain comfort. A semi-transient, reduced-order technical model and techno-economic model, called HEATNETS, has been developed at NREL that captures the flow of energy around a TEN. In this work, a comparison of the HEATNETS technical model and a well-known coding platform used for modeling geothermal networks, TRNSYS, has been completed for a proposed geothermal network as a verification process. Hourly data provided from the TRNSYS simulation included building loads, pumping power, heat pump power, temperature entering and leaving the borehole field, and mass flow rates. The hourly borehole temperatures were used to create a linear regression model utilized in HEATNETS to estimate the borehole field heat exchange. The building loads and mass flow rates were direct inputs to HEATNETS while the pumping power, heat pump power, borehole temperatures, and coefficients of performance were all simulated and calculated by HEATNETS, allowing for direct comparison of the thermal energy transfer, rather than also comparing control systems responses. HEATNETS considers the full process from design inputs to economic outputs and can provide modeling options for high-level initial system design and operational optimization. This study shows that HEATNETS, while not intended to replace other modeling tools, can be a unique modeling tool for the performance of a full geothermal network system.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

An Evaluation and Qualification of U.S.-Based Research Reactors for Irradiation Capabilities Supporting Advanced Nuclear Systems

Irradiation experiments are a prerequisite for evaluating nuclear reactor system designs, analyzing the performance of these systems, and obtaining licenses. Likewise, irradiation facilities are necessary for producing the radioisotopes used in industrial and medical applications. Recent developments in modeling and simulation capabilities and advancements in computational resources have further enabled the design of irradiation experiments for evaluating radiation-induced phenomena and determining nuclear fuel, material, and system design and safety criteria pertaining to both normal and accident scenarios. These computational tools and models require comprehensive experimental datasets acquired under prototypic radiation conditions—for exploring material and system performance under the uniquely harsh environments found in nuclear reactors—to enable verification and validation for qualification and licensing purposes. However, qualification of irradiation experimental facilities, primarily research and test reactors (RTRs), necessitates that their performance be evaluated based on the irradiation environment (e.g. flux, power, testing capabilities) using an appropriate scoring matrix. Although many university campus RTRs are available for research and development (R&D) activities and initiatives, this study focuses on evaluating and qualifying the irradiation facilities (mostly RTRs) within the United States that are suitable for advanced nuclear fuel, material, and system irradiation experiments aimed at establishing operational-performance limits and informing component and fuel designs so as to improve operational efficiencies and mitigate proliferation vulnerabilities, as well as for radioisotope production aimed at multipurpose applications. As a result, the findings of the present study support the acceleration of nuclear fuel and material qualifications, thus hastening new and advanced nuclear energy system demonstrations and radioisotope production efforts by using extended R&D.

irradiation experiment↗

DOE OSTI2021

Vadose and Saturated Zone Flow and Transport Model Package Report for the Active Trenches of the Low-Level Burial Grounds, Hanford Site, Washington

This model package report (MPR) documents the development of the integrated vadose and saturated zone flow and transport model developed for the performance assessment of Trenches 31 and 34 in the low-level burial grounds (LLBGs). This modeling capability is intended for use in addressing the analysis requirements outlined in DOE O 435.1, Chg 1, Radioactive Waste Management1. The overall objective of the modeling effort is to provide a basis for making informed disposal decisions pertinent to Trenches 31 and 34. The purpose of the MPR is to document the development of the three-dimensional numerical vadose zone and saturated flow and transport model test case and evaluate its adequacy to support the LLBG performance assessment. The purpose is not to present results for DOE 435.1 decision making. The use of the model to perform base case and sensitivity analysis for the LLBG performance assessment, including inputs and results, is documented separately in subsequent environmental calculation files. This report discusses the development and translation of the conceptual model for flow and contaminant transport into the LLBG performance assessment three-dimensional numerical flow and transport model evaluated using the Subsurface Transport Over Multiple Phases (STOMP©) simulator. The development of representative geologic framework is described along with the implementation of waste release models used to represent contaminant release from waste disposed in the trenches. The report also provides the technical basis for specific model parameters and boundary conditions, along with description of modeling assumptions. This MPR includes certain calculations that are necessary to demonstrate the soundness of the model. Results provided by the model include vadose zone and saturated zone flow fields, and estimates of the possible future concentration in groundwater of technetium-99 and iodine-129 as example test cases. As an evaluation of the test cases, the model estimates of current vadose conditions are compared to available and analogous field and laboratory data, and compared to the results from the original performance assessment model (WHC-EP-0645, Performance Assessment for the Disposal of Low-Level Waste in the 200 West Area Burial Grounds 2 ). The features, events, and processes applicable to vadose zone and saturated zone flow and transport model are identified, and representative initial estimates for various parameters are documented. Note that the parameter estimates presented in this MPR are for illustration purposes, and may or may not reflect values selected for eventual performance assessment. Several key topical discussions (i.e., basis for recharge estimates, basis for vadose zone modeling, basis for saturated zone model development, and calibration) are included, which serve as the groundwork for confidence building for the groundwater pathway modeling and results. Numerical simulation results based on an example test case are included to illustrate the use of the combined saturated-unsaturated model in performance assessment calculations. Sensitivity and uncertainty results are not included in this MPR. Those results will be included in future environmental calculation files. The inclusion of the trapezoidal trench geometry and construction details in the finite difference grid introduces some gross simplifications regarding the trench and liner systems. The model test case presented in this MPR includes the assumption that the trench liner system does not affect flow through or around the trenches after the liner system is assumed to fail. This MPR also includes results of other test cases that involve alternate assumptions about how to incorporate the hydraulic effects of the trenches into the vadose zone of the model. These alternate cases do not attempt to account for the presence of the liner system after its assumed failure either. None of these cases is considered to be the base case at this time. Analysis and alternate cases that attempt to account for the presence of the liner system in greater detail, and its effect on flow through and around it, are to be documented in subsequent environmental calculation files. Depending on the results of those analyses and alternate cases, the eventual base case may involve more detailed inclusion of the effects of the liner system hydraulics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Scaleup and Site-Specific Engineering Design for Global Thermostat Direct Air Capture Technology

The overall goal of the project is completion of an initial design of a commercial-scale, Carbon Capture, Utilization, and Storage Direct Air Capture (CCUS-DAC) plant design at three different sites that captures a net of at least 100,000 tonnes per year (TPY) carbon dioxide (CO 2 ) from the atmosphere and considers compression and conditioning of the captured CO 2 for purpose of pipeline transportation to different geological formation sites for deep well injection and underground storage. In addition to the leading system consisting of a scaled-up Global Thermostat DAC unit, overall plant design includes a combined Heat and Power (CHP) unit integrated with a conventional liquid amine-based carbon capture system (90% capture) and compression facilities. These are considered balance of plant (BOP) systems and are required to provide low carbon-intensity steam and power to the DAC process. A second approach involving provision of DAC units modified to directly capture emissions from the CHP unit was initially assessed as an alternative and it was determined to be less mature than considered approach and not included in the scaled-up plant design efforts. Three geographically diverse continental United States locations were selected to better understand the effect of local/regional ambient conditions on scaled-up DAC system performance and project costs: Bucks, Alabama (hot wet climate), Odessa, Texas (dry hot climate), and Goose Creek, Illinois (mid continental climate). The team focused on initial engineering design activities, including the development of project design criteria, initiation of site-specific studies and investigations, completion of DAC system process and equipment design, and definition of balance of plant (BOP) engineering. The purpose of the activities were to develop Technoeconomic Analysis (TEA), Life-Cycle Analysis (LCA), and Environmental, Health, and Safety (EH&S) analysis, and Business Case Analysis (BCA) to validate that the project engineering and scale-up plans of the DAC systems, at each of the three distinct case studies considered, are technically, economically, and environmentally feasible for commercial-scale operation.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2022

Design of separate-effects In-Pile transient boiling experiments at the $\mathrm{TREAT}$ Facility

The cladding-to-coolant heat transfer during rapid power excursions, such as reactivity-initiated accidents, remains a crucial area of uncertainty in nuclear reactor safety. This uncertainty impacts the ability to accurately predict fuel performance behavior for these conditions. Improving our understanding of transient cladding-to-coolant heat transfer will enhance our ability to model design basis accidents and could increase design and improve safety margins for the current commercial fleet and advanced reactors. To address these issues, the Critical Heat Flux Static Environment Rodlet Transient Test Apparatus (CHF-SERTTA) experiment uses a novel approach with a borated stainless-steel heater rodlet that can replicate cladding temperatures experienced during a design-basis reactivity-initiated accident. The rodlet and experiment is instrumented to provide temperature and thermal-hydraulic conditions throughout the transient. The design of the rodlet allows for separate effect testing that eliminates complexities with a fuel and cladding specimen. We report the experiments have provided data that will be used to improve our understanding of boiling behavior, specifically critical heat flux, under transient conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Metallic Fuel Performance Analysis for the European Sodium Fast Reactor (ESFR-SIMPLE): Analysis of metallic fuel performance using SAS4A/SASSYS-1 $-$ MFUEL

The European Sodium Fast Reactor - Safety by Innovative Monitoring, Power Level flexibility and Experimental research (ESFR-SIMPLE) project was initiated in 2022 and includes assessment of a metallic-fueled version of the ESFR concept. Argonne National Laboratory (ANL) has been partnering with the ESFR-SIMPLE project to share its expertise on metallic fueled SFR designs and support some of its analysis. This report focuses on metallic fuel behavior analysis for ESFR-SIMPLE design conditions under base irradiation and transients (ULOF and UTOP).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗