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DOE OSTI2019

High entropy alloys: A focused review of mechanical properties and deformation mechanisms

The high-entropy alloy (HEA) concept was based on the idea that high mixing entropy can promote formation of stable single-phase microstructures. During the past 15 years, various alloy systems have been explored to identify HEA systems with improved property combinations, leading to an extraordinary growth of this field. In the large pool of alloys with varying characteristics, the first single-phase HEA with good tensile properties, the equiatomic CrMnFeCoNi alloy has become the benchmark material, and it forms the basis of much of our current fundamental understanding of HEA mechanical behavior. As the field is evolving to the more broadly defined complex concentrated alloys (CCAs) and the available data in the literature increase exponentially, a fundamental question remains unchanged: how special are these new materials? In the first part of this review, select mechanical properties of HEAs and CCAs are compared with those of conventional engineering alloys. This task is difficult because of the limited tensile data available for HEAs and CCAs. Additionally, the wider suite of mechanical properties needed to assess structural materials is woefully lacking. Nonetheless, our evaluations have not revealed many HEAs or CCAs with properties far exceeding those of conventional engineering alloys, although specific alloys can show notable enhancements in specific properties. Consequently, it is reasonable to first approach the understanding of HEAs and CCAs through the assessment of how the well-established deformation mechanisms in conventional alloys operate or are modified in the presence of the high local complexity of the HEAs and CCAs. The second part of the paper provides a detailed review of the deformation mechanisms of HEAs with the FCC and BCC structures. For the former, we chose the CrMnFeCoNi (Cantor) alloy because it is the alloy on which the most rigorous and thorough investigations have been performed and, for the latter, we chose the TiZrHfNbTa (Senkov) alloy because this is one of the few refractory HEAs that exhibits any tensile ductility at room temperature. As expected, our review shows that the fundamental deformation mechanisms in these systems, and their dependence on basic physical properties, are broadly similar to those of conventional FCC and BCC metals. The third part of this review examines the theoretical and modeling efforts to date that seek to provide either qualitative or quantitative understanding of the mechanical performance of FCC and BCC HEAs. Since experiments reveal no fundamentally new mechanisms of deformation, this section starts with an overview of modeling perspectives and fundamental considerations. Next, the review turns to the evolution of modeling and predictions as compared to recent experiments, highlighting both successes and limitations. Finally, in spite of some significant successes, important directions for further theory development are discussed. Overall, while the individual deformation mechanisms or properties of the HEAs and CCAs are not, by and large, “special” relative to conventional alloys, the present HEA rush remains valuable because the compositional freedom that comes from the multi-element space will allow exploration of whether multiple mechanisms can operate sequentially or simultaneously, which may yet lead to the creation of new alloys with a spectrum of mechanical properties that are significantly superior to those of current engineering alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Modifications to Solar Titan-130 Combustion Systems for Efficient, High Turndown Operation

The project team of Southwest Research Institute® (SwRI®), Solar Turbines Incorporated (Solar), the Electric Power Research Institute (EPRI), the University of California, Irvine (UCI), and the Georgia Institute of Technology (Georgia Tech) investigated methods to allow higher efficiency part-load operation of a Solar Titan 130 gas turbine. The objective was to develop a low-emission combustion system capable of sustaining combustion and avoiding lean blowout during high turndown operation, which would allow the gas turbine to operate as efficiently as possible at part load. Currently, electric utility markets are beginning to experience substantial increases in renewable energy generation. Some of these renewable energy sources have highly variable output in an uncontrolled manner. In order to maintain grid stability, there is a need for power plants to ramp up power to the grid rapidly to make up for drops in renewable generation. This is often termed spinning reserve, but the size of this reserve may need to increase as renewable penetration into the electric utility market increases. Small combined heat and power (CHP) power plants provide a promising option for meeting this spinning reserve requirement. In order to operate in spinning reserve while still meeting the heat requirements for the CHP, the gas turbine needs to operate efficiently at very low loads. Efficient, high turndown operations in this engine are limited by the lean flammability limit of the premixed combustion system. This project sought enhance the lean operability range of the Titan 130 combustor. First, the project team participated in a brainstorming activity and ultimately selected two concepts to explore: fuel augmentation with hydrogen (H2) to improve the stability at lean operating conditions and modifications to the fuel nozzle to improve the emissions performance at lean operating conditions. Analytical and laboratory investigations were accomplished by UCI to investigate the efficacy of H2 addition at improving lean blow out (LBO) limits and the resulting emissions. These investigations used a variety of chemical reactor network (CRN) and CFD models, validated against laboratory data, to model the impact of H 2 and inform the experimental efforts accomplished by SwRI and Solar. Ultimately, both the CRN and CFD models yielded generally good agreement with the experimental data below a particular temperature threshold. Atmospheric tests of a full-scale T130 annular combustor were performed at SwRI facilities in San Antonio, Texas, to investigate the use of H 2 addition. For these tests, the T130 combustion system remained largely unchanged; minor modifications were performed to the fuel ducting to allow for the safe use of H 2 . The test ultimately demonstrated that the addition of H 2 to the fuel mixture significantly increased the AFR ratio at which the combustor could operate. This improvement to the LBO limit should allow for less use of compressor bleed and less throttling needed by the inlet guide vanes (IGV). This in turn could result in more efficient operation of the gas turbine at lower load points. The second modification explored in this work was a direct modification to the T130 injector. The project team hypothesized that modifications to the pilot of the T130 injector could provide lower emissions at high turn-down operations. These modifications were manufactured and explored by the team at Solar. High pressure rig tests, originally slated to occur at SwRI, were ultimately accomplished by Solar to maintain overall project budget and mitigate cost growth attributable to supply chain issues and inflation. The pressurized rig tests ultimately showed that the SwRI Project No. 18.24153 - DE-EE0008415 Page 2 Final Technical Report January 24, 2024 modifications did not significantly alter the performance of the combustion system at the high turn-down conditions; both the modified injectors and the baseline configuration exhibited elevated emissions comparted to the full-load operating condition. A final set of studies performed by EPRI investigated the benefit-cost of flexible CHP as well as a grid interconnection study for the California Independent System Operator (CAISO) grid. These studies considered: traditional CHP with no spinning reserve available for on-demand grid support, 50% flexible CHP where 50% of the machine’s capacity is consumed by on-site baseload operations while providing an additional 50% capacity for on-demand grid support, and 70% flexible CHP where 70% of capacity is consumed on-site by baseload operations and 30% is available for on-demand grid support. In all cases, the analyses showed a benefit-to-cost ratio greater than unity implying a positive net present value for all configurations. However, the traditional CHP showed the most economic benefit. These results are sensitive to several factors, many of which are not fully known and may vary over time. Thus site owners must be convinced that taking up the increased costs and risks from flexible CHP would be worth implementing. As the grid in California and across the country transition to incorporate larger renewable energy generation, flexible CHP can provide much needed operating reserves and dispatchability. Alternative fuel options, such as hydrogen blending and biofuels, may also lower carbon intensities of CHP. Flexible CHP should be examined in the evolving market to understand innovative business models, changes market rules and services, and new technologies.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

One-Step Ahead Prediction of Thermal Mixing Tee Sensors with Long Short Term Memory (LSTM) Neural Networks

High-temperature advanced reactors under development, such as sodium fast reactors (SFR) and molten salt cooled reactors (MSCR), are expected to offer lower levelized cost of energy (LCOE) compared to existing light water reactor (LWR’s). In the existing light water reactors (LWR’s), operation and maintenance (O&M) expenses constitute the largest fraction of the total operating cost. Some of the O&M costs are related maintenance of sensors which can fail due to exposure to harsh environment in a reactor. The O&M costs of Advanced Reactor (AR)’s are expected to constitute a significant fraction of the total cost as well, because of high temperature and radiation level in AR are likely to cause material fatigue and premature failure of sensors and components. The O&M costs in AR’s could be reduced through integration of advanced informatics of performance-related sensors into a digital twin designed for reactor monitoring. For example, machine learning (ML) could be employed for real-time validation and correction of performance-related sensors, and reducing the number of performance-related physical sensor units through virtual sensing. As part of the effort, we investigate real-time validation of thermal hydraulic sensors through one-step ahead forecasting of sensor values using long short-term memory (LSTM) recurrent neural networks (RNN). The sensors are installed in a flow loop containing a thermal mixing tee, which is a common experimental model to study thermal fatigue in a thermal hydraulic loop. In addition, nonlinear transients generated in a thermal mixing tee constitute a good challenge data set for training and validation of ML algorithms. Sensors in this study include thermocouples, flow meters, and optical fibers for distributed temperature sensing. In one experiment, measurement data sets were obtained for a loop was filled with water, and in another experiment, measurements were performed on a loop filled with liquid metal Galinstan. We have also conducted preliminary investigation of one-step ahead prediction of fiber optics-based distributed temperature sensing with LSTM networks. In predicting fiber-based temperature measurements, we treated each gauge pitch of the fiber as an independent sensor. Accuracy of one-step ahead forecasting was estimated by calculating root mean square error (RMSE) for the test segment of time series of each sensor. RMSE’s for temperature sensors in water loop were, for the most part, lower than for the same sensors in Galinstan loop. The RMSE’s for flow meters were similar for both loops. The RMSE’s for distributed temperature measured with the fiber optic sensor were similar to those of the point sensors. Results of this study demonstrated the capability of LSTM one-step ahead forecasting with RMSE comparable to uncertainty in sensor measurements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Final Targeting Strategy for the Sloan Digital Sky Survey IV Apache Point Observatory Galactic Evolution Experiment 2 North Survey

The Apache Point Observatory Galactic Evolution Experiment 2 (APOGEE-2) is a dual-hemisphere, near-infrared (NIR), spectroscopic survey with the goal of producing a chemodynamical mapping of the Milky Way. The targeting for APOGEE-2 is complex and has evolved with time. In this paper, we present the updates and additions to the initial targeting strategy for APOGEE-2N presented in Zasowski et al. (2017). These modifications come in two implementation modes: (i) “Ancillary Science Programs” competitively awarded to Sloan Digital Sky Survey IV PIs through proposal calls in 2015 and 2017 for the pursuit of new scientific avenues outside the main survey, and (ii) an effective 1.5 yr expansion of the survey, known as the Bright Time Extension (BTX), made possible through accrued efficiency gains over the first years of the APOGEE-2N project. For the 23 distinct ancillary programs, we provide descriptions of the scientific aims, target selection, and how to identify these targets within the APOGEE-2 sample. The BTX permitted changes to the main survey strategy, the inclusion of new programs in response to scientific discoveries or to exploit major new data sets not available at the outset of the survey design, and expansions of existing programs to enhance their scientific success and reach. After describing the motivations, implementation, and assessment of these programs, we also leave a summary of lessons learned from nearly a decade of APOGEE-1 and APOGEE-2 survey operations. Finally, a companion paper, F. Santana et al. (submitted; AAS29036), provides a complementary presentation of targeting modifications relevant to APOGEE-2 operations in the Southern Hemisphere.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Accelerated Materials Deployment in Advanced Nuclear Power Plants

The purpose of this report is to begin the development of a maximally efficient process for licensing and deploying new materials in Advanced Non-Light-Water Reactors (ANLWRs). Some new materials that are to be used in some new plants are seen as possibly introducing risks, because our understanding of those new materials’ behavior in the conditions generated by some novel plant designs is less complete than our understanding of the behavior of materials with long use histories in existing designs. In these cases, an approved code/standard or a code case to support the use of these materials in the novel design’s safety case may not exist for the regulator to utilize as part of the licensing determination. This circumstance creates the potential for an extremely long licensing process for new designs using new materials. The present strategy is to show how to manage these risks proactively, in such a way as to permit licensing decisions to be made in a timely manner, based on this risk management process. The present report outlines the gaps in the current codes to support deployment and use of novel materials and begins the development of the necessary risk management framework that is focused on the subject materials issues; it is based on risk-informed in-service surveillance practices, carried out in such a way as to compensate for current limitations in our state of knowledge. This development will enable licensing and deployment of the subject materials, conditional on the proactive surveillance process to be established. While this report is occasioned by limitations in our knowledge of certain materials issues that may arise in advanced designs, in-service surveillance is always done in order to compensate for a lack of knowledge: if we knew that components were not already failed and not trending toward failure, we would not perform surveillance, even in current-generation plants (except that prescriptive requirements would force us to do so). What is different about the surveillance program discussed here is that the issues are newer and the relevant experience base is less complete, so the surveillance presently contemplated may need to measure new things and/or measure them more often than has been traditional for surveillance coupons. The present report is devoted to the risk management framework and applies American Society of Mechanical Engineers Boiler and Pressure Vessel Code Section XI, Division [1] to establish the structure of a protocol for carrying out the necessary surveillance. These documents are generic: they do not tell us how often to surveille, or what to surveille, or what to measure, but rather how to determine those things, given certain technical inputs. The Regulatory Development R&D Program [2] is currently developing the companion supporting technical basis for the materials surveillance technology that, when completed and validated, can be used by owner/operator and NRC to implement a materials degradation management program for ANLWRs. This report also outlines salient points of discussion, positive potential outcomes, and potential concerns from industry and the USNRC. These aspects of the report intend to inform future work to develop a proposed technical process for adoption by the industry and endorsement by the USNRC to allow developers to propose a risk informed and conservative approach for the use of materials where operating experience/data and codes and standards may not exist for use of a novel material in an operating reactor environment. Additionally, such a technology could be leveraged to potentially reduce part of the upfront materials data requirements from ongoing long-term materials testing so that early action on license application could be undertaken by NRC, in parallel with the continuation of long-term data collection. This could accelerate the schedule for a first-of-a-kind ANLWR deployment or a nth-of-a-kind new materials insertion for established ANLWR designs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Thermal Reservoir Networks for Modularly Expandable Thermal Microgrids

The Department of Defense (DoD) faces the substantial challenge of cost-effectively retrofitting one to two installations per month, each comprising approximately 1,000 buildings, to improve resilience, reduce energy consumption, and enhance energy supply security. Achieving these objectives requires optimal system selection and effective risk mitigation during system integration. To address this need, we introduce Platform-Based Design (PBD), a structured, hierarchical methodology adapted from other industrial sectors to the domain of energy system retrofits. We demonstrate the effectiveness of PBD through a techno-economic feasibility study comparing geothermal-coupled thermal energy networks (TENs) with conventional energy systems for heating, cooling, and powering 17 buildings at Joint Base Andrews (JBA) in Maryland. Our analysis illustrates that the PBD approach enables rigorous, data-driven, sequential decision making, resulting in a family of Pareto-optimal systems, among which the TEN emerged as the most promising solution. The selected TEN design integrates geothermal borefields, heat recovery heat pumps, photovoltaic (PV) arrays, and battery storage. Compared to the baseline system – gas heating combined with air-source chillers – the proposed TEN reduces annual imported energy by 74% and peak electricity demand by 45%, achieves a levelized cost of energy of $\$0.210$/kWh, and substantially enhances resilience. Life-cycle costs increase by approximately 6%, and initial investment costs are about 2.5 times higher than the baseline. However, if central plant infrastructure, district loops, and utility-scale PV and battery systems are privately funded and operated, the initial investment would fall below the baseline system cost. Critical to achieving these significant performance improvements were detailed nonlinear dynamic simulations coupling geothermal heat transfer, energy system operation, and realistic feedback control logic. These simulations identified essential design modifications and control strategy refinements that substantially reduced energy use, peak demand, and compressor shortcycling, thereby improving durability and reliability—issues that would have been significantly more expensive to resolve during operation. Additionally, the verification step highlighted sensitivities to key design parameters that could reduce initial investment by approximately $\$2$ million and reduce annual life-cycle costs more than $\$300,000$. We recommend adopting the PBD methodology for future feasibility studies and TEN pilot projects to gain valuable operational experience. Furthermore, we recommend that DoD invest in transferring and scaling the PBD methodology to other installations. This entails developing standardized computational frameworks and component libraries as well as training industry in conducting PBD. Such investments would enable rapid, robust, reliable, and cost-effective retrofits, supporting DoD’s ambitious energy system modernization goals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Optimizing spin dressing sensitivity for the nEDMSF experiment

nEDMSF aims to measure the neutron electric dipole moment (d n ) with unprecedented precision. In this paper we explore the experiment's sensitivity when operating with an implementation of the critical dressing method in which the angle between the neutron and Helium-3 spins (ϕ 3n ) is subjected to a square modulation by an amount ϕ d (the “dressing angle”). Several parameters can be tuned to optimize sensitivity. We find roughly 10% improvement over a previous estimate, resulting primarily from the addition of a waiting period between the π/2 pulse that initiates d n -driven ϕ 3n growth and the start of ϕ3n modulation. We find negligible further improvement by allowing ϕ d to vary continuously over the course of a run, and no degradation resulting from the addition of an in situ background measurement into each ϕ3n modulation sequence. A complete simulation confirms a 300 live-day sensitivity ofσ = 1.45×10 -28 e ·cm. At this level of sensitivity, σ ϕ3n0 = 1 mrad precision on the initial n/ 3 He angle difference is not negligible.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

CFL Optimized Forward–Backward Runge–Kutta Schemes for the Shallow-Water Equations

Abstract We present the formulation and optimization of a Runge–Kutta-type time-stepping scheme for solving the shallow-water equations, aimed at substantially increasing the effective allowable time step over that of comparable methods. This scheme, called FB-RK(3,2), uses weighted forward–backward averaging of thickness data to advance the momentum equation. The weights for this averaging are chosen with an optimization process that employs a von Neumann–type analysis, ensuring that the weights maximize the admittable Courant number. Through a simplified local truncation error analysis and numerical experiments, we show that the method is at least second-order in time for any choice of weights and exhibits low dispersion and dissipation errors for well-resolved waves. Further, we show that an optimized FB-RK(3,2) can take time steps up to 2.8 times as large as a popular three-stage, third-order strong stability-preserving Runge–Kutta method in a quasi-linear test case. In fully nonlinear shallow-water test cases relevant to oceanic and atmospheric flows, FB-RK(3,2) outperforms SSPRK3 in admittable time step by factors roughly between 1.6 and 2.2, making the scheme approximately twice as computationally efficient with little to no effect on solution quality. Significance Statement The purpose of this work is to develop and optimize time-stepping schemes for models relevant to oceanic and atmospheric flows. Specifically, for the shallow-water equations we optimize for schemes that can take time steps as large as possible while retaining solution quality. We find that our optimized schemes can take time steps between 1.6 and 2.2 times larger than schemes that cost the same number of floating point operations, translating directly to a corresponding speedup. Our ultimate goal is to use these schemes in climate-scale simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

AmeriFlux FLUXNET-1F US-Ton Tonzi Ranch

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-Ton Tonzi Ranch. This is the FLUXNET version of the carbon flux data for the site US-Ton Tonzi Ranch produced by applying the standard ONEFlux (1F) software. Site Description - The Tonzi Ranch is located on the lower foothills of the Sierra Nevada Mountains. The site is classified as an oak savanna woodland (Davis et al, 2016) and is situated on privately owned land. This site is representative of the oak savanna ecosystem that rings the Great Central Valley of California and inhabits the lower reaches of the Sierra Nevada foothills. This ecosystem is a natural laboratory for studying how ecosystem scale carbon and water fluxes respond to environmental change. The temperatures range between 0 and 40 C, the autumn, winter and spring are wet and cool, while the summer growing season is hot, dry and rainless. The overstory is dominated by blue oak trees (40% of total vegetation) with intermittent grey pine trees (3 trees/ha). Understory species include a variety of grasses and herbs, including purple false brome, smooth cat's ear, and rose clover. These two distinctive layers operate in and out of phase from one another. Growing season of the understory is confined to the wet season only, typically from October to early May. In contrast, the deciduous blue oak trees are dormant and leafless during the rainy winter months. The trees tend to leaf out in March and reach maximum LAI in April. During the rainless summers, the grasses in the understory die and the leaves experience soil moisture deficit stress References Davis, F., et al. (2016). "Oak woodlands." Ecosystems of California: 509–529.

Ma, Siyan↗

DOE OSTI2022

2021 Annual Report: Atmospheric Radiation Measurement

In fiscal year 2021 (FY2021), the COVID-19 pandemic continued to have an impact on activities within the Atmospheric Radiation Measurement (ARM) user facility. Travel was limited, which affected field activities and forced the continuation of virtual meetings. However, the ability to travel expanded significantly through the year, bringing some return to normalcy, and throughout the year, there was a great deal of activity dedicated to advancing the facility. Because of COVID, ARM twice delayed the TRacking Aerosol Convection interactions ExpeRiment (TRACER) in the Houston, Texas, area. Originally planned to launch in the spring, TRACER started October 1, 2021, one month after the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign began near Crested Butte, Colorado. ARM teams worked onsite and remotely to make sure both campaigns could launch on this new schedule that was set early in the year. Data from SAIL and TRACER will be critical to improving earth system models, each contributing to different sets of issues. SAIL measurements will provide insights into how precipitation forms and water travels through the Upper Colorado River Basin. TRACER scientists want to know whether tiny atmospheric particles can influence the severity of thunderstorms. In October 2020, the Multidisciplinary Drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition ended after 13 months. MOSAiC data from ARM and other organizations are already helping scientists better understand how ice, atmosphere, and ocean systems are connected in the central Arctic. This report discusses some early investigations from MOSAiC, along with other ARM campaigns and activities generating prolific research. In this report, you will also learn how research activities moved forward during the pandemic at ARM’s fixed-location atmospheric observatories. There were important science applications from measurements across the facility. ARM spent a significant amount of FY2021 looking back—and ahead. In November 2020, ARM had its Triennial Review. This review is held every three years to evaluate ARM’s effectiveness in science, operations, and management. Overall, the reviewers had positive feedback regarding the breadth and impact of science activities using ARM data and the way ARM strives to meet changing user needs. The reviewers also provided some recommendations for strengthening ARM going forward. Incorporating feedback from the review, we finalized an updated Decadal Vision document that will help guide ARM priorities in the coming years. This report describes the four themes driving ARM’s Decadal Vision.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Fast and Accurate Core Analysis by the Full-Immersion Pressure-Pulse Decay: Part 1—Theory

Summary Core-scale measurements are considered the ground truth that oil and gas or electric utility companies use to predict the migration of fluids such as oil, natural gas, carbon dioxide, or brine deep underground during their extraction or injection operations. To provide a greater understanding of petrophysical properties of low-permeability geologic formations such as shales and tight gas sandstones, this study introduces a novel core-analysis procedure. The technique follows conventional pressure-pulse-decay permeametry, where the pressure in an inlet chamber adjacent to a cylindrical core plug undergoes a rapid pressurization, the system is shut in, and the pressure reaches a new equilibrium. However, unlike a standard unidirectional pressure-pulse decay, the full-immersion pressure-pulse decay (Hannon 2019) applies a pressure disturbance to the entire outer surface area of the sample. This article covers the numerical simulator designed to model flow through an anisotropic porous sample in this scenario. The model assumes distinct but uniform permeabilities along the radial and axial directions of the cylindrical plug sample. When extracting a plug vertically (or perpendicular to bedding), the permeability along the radial direction associates with the horizontal permeability (i.e., parallel to bedding), whereas in the axial direction, flow occurs perpendicular to bedding (a vertical permeability). Investigations of these model outputs demonstrate an approximately 20-fold decrease in time to complete a full-immersion experiment compared with conventional pressure-pulse decay. Furthermore, the pressure-decay curves resulting from the full-immersion method have slightly different shapes than those resulting from other unidimensional transient methods. These differences begin to demonstrate that, under achievable experimental conditions, the analysis of pressure data from one full-immersion test could enable the simultaneous estimation of the apparent permeabilities parallel and perpendicular to bedding of a cylindrical sample in addition to its porosity. A follow-up article finalizes the proof of this capability with a parameter-estimation procedure and presents experimental verification through a proof-of-concept study. Described in greater detail in that article, the parameter estimator requires multiple forward simulations to analyze the data, which behooves minimizing the compute time for each simulation. By using an alternating direction implicit time-marching scheme and a structured but variably spaced grid, the numerical simulator built for this purpose provides a forward model output with suitable accuracy in approximately 0.5 seconds.

Energy & Fuels↗

DOE OSTI2020

EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN

This report outlines Sandia National Laboratories modeling studies applied to Stage 1 and Stage 2 of the Full-scale Engineered Barriers Experiment in Crystalline Host Rock (FEBEX) in situ test for the SKB EBS Task Force Task 9. The FEBEX test was a full-scale test conducted over ~18 years at the Grimsel, Switzerland Underground Research Laboratory (URL) managed by NAGRA. It involved emplacing simulated waste packages, in the form of welded cylindrical heaters, inside a tunnel in crystalline granitic rock and surrounded by a bentonite barrier and cement plug. Sensors emplaced within the bentonite monitored the wetting-up, heating, and drying out of the bentonite barrier, and the large resulting data set provides an excellent opportunity for validation of multiphysics Thermal-Hydrological (TH), Thermal-Hydrologic-Chemical (THC), and Thermal-Hydrological-Mechanical (THM) modeling approaches for underground nuclear waste storage and the performance of engineered bentonite barriers. The present status of the EBS Task Force is finalizing Task 9, which follows years of modeling studies of the FEBEX test, by many notable modeling teams (Gens et al., 2009; Sanchez et al. 2010; 2012; Samper et al., 2018). These modeling studies generally use two-dimensional axisymmetric meshes, ignoring threedimensional effects, gravity and asymmetric wetting and dry out of the bentonite engineered barrier. This study investigates these effects with use of the PFLOTRAN THC code with massively parallel computational methods in modeling FEBEX Stage 1 and Stage 2 results. The PFLOTRAN numerical code is an open source, state-of-the-art, massively parallel subsurface flow and reactive transport code operating in a high-performance computing environment (Hammond et al., 2014). Section 2 describes the applied partial differential equations describing mass, momentum and energy balance used in this study, considerations derived by assuming phase equilibrium between gas and liquid phases, constitutive equations for granite, cement plug, and bentonite domains, and specific approaches for use inthe PFLOTRAN code. Section 3 describes the geometry, meshing, and model set-up. Section 4 describes modeling results, Section 5 compares modeling results to field testing data, and Section 6 gives conclusions. The Appendix provides detailed information required by the EBSTask Force for final reporting.

42 ENGINEERING↗

DOE OSTI2024

Chemical Doppelgangers in GALAH DR3: The Distinguishing Power of Neutron-capture Elements among Milky Way Disk Stars

The observed chemical diversity of Milky Way stars places important constraints on Galactic chemical evolution and the mixing processes that operate within the interstellar medium. Recent works have found that the chemical diversity of disk stars is low. For example, the Apache Point Observatory Galactic Evolution Experiment (APOGEE) "chemical doppelganger rate," or the rate at which random pairs of field stars appear as chemically similar as stars born together, is high, and the chemical distributions of APOGEE stars in some Galactic populations are well-described by two-dimensional models. However, limited attention has been paid to the heavy elements (Z > 30) in this context. In this work, we probe the potential for neutron-capture elements to enhance the chemical diversity of stars by determining their effect on the chemical doppelganger rate. We measure the doppelganger rate in GALactic Archaeology with HERMES DR3, with abundances rederived using The Cannon, and find that considering the neutron-capture elements decreases the doppelganger rate from ~2.2% to 0.4%, nearly a factor of 6, for stars with –0.1 < [Fe/H] < 0.1. While chemical similarity correlates with similarity in age and dynamics, including neutron-capture elements does not appear to select stars that are more similar in these characteristics. Our results highlight that the neutron-capture elements contain information that is distinct from that of the lighter elements and thus add at least one dimension to Milky Way abundance space. This work illustrates the importance of considering the neutron-capture elements when chemically characterizing stars and motivates ongoing work to improve their atomic data and measurements in spectroscopic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Understanding hadronic interactions using advanced reconstruction techniques

ProtoDUNE-SP served as the prototype of the future Deep Underground Neutrino Experiment (DUNE). With a total liquid argon mass of 0.77 kt, it stood as the most extensive monolithic single-phase Liquid Argon Time Projection Chamber (LArTPC) ever constructed. Strategically located and operated at CERN, ProtoDUNE-SP benefited from a specialized charged-particle test beam, offering a momentum range of 0.3 - 7 GeV/c. This setup provided a unique opportunity to conduct in-depth studies on hadronic interactions within argon. Hadronic interactions play a fundamental role in neutrino physics, particularly in the intricacies of neutrino detection. We depend on analyzing the outcomes of these interactions to accurately determine both the flavor and energy of the interacting neutrinos. Pions, as one of the primary byproducts of neutrino interactions, are crucial for understanding the overall dynamics and kinematics of these processes. Accurately characterizing and understanding the interaction of pions with argon can significantly enhance the precision of neutrino simulations and measurements.Being a Liquid Argon Time Projection Chamber (LArTPC), ProtoDUNE-SP is distinguished by its ability to produce high-definition images of charged particles as they traverse through the detector's active volume. Yet, accurately reconstructing these particle interactions and determining their kinematic attributes remains a challenging task. The successes of deep learning in diverse domains, especially in image recognition, provide a promising approach for addressing this challenge in ProtoDUNE. This thesis discusses a measurement of the Piplus - argon inelastic cross section in the energy range of 2400 to 3000 MeV, using data taken by protoDUNE during the fall of 2018. Additionally, panoptic segmentation, a machine learning technique, is introduced and validated through its application in the reconstruction of the neutral pion rest mass. The aim is to showcase how these advanced methods can enhance the quality of event reconstruction.

Sarasty Segura, Carlos Eduardo↗

DOE OSTI2025

Analysis of Polarized Dust Emission Using Data from the First Flight of SPIDER

Using data from the first flight of Spider and from the Planck High Frequency Instrument, we probe the properties of polarized emission from interstellar dust in the Spider observing region. Component-separation algorithms operating in both the spatial and harmonic domains are applied to probe their consistency and to quantify modeling errors associated with their assumptions. Analyses of diffuse Galactic dust emission spanning the full Spider region demonstrate (i) a spectral energy distribution that is broadly consistent with a modified-blackbody (MBB) model with a spectral index of β d = 1.45 ± 0.05 (1.47 ± 0.06) for E (B)-mode polarization, slightly lower than that reported by Planck for the full sky; (ii) an angular power spectrum broadly consistent with a power law; and (iii) no significant detection of line-of-sight polarization decorrelation. Tests of several modeling uncertainties find only a modest impact (~10% in σ r ) on Spider's sensitivity to the cosmological tensor-to-scalar ratio. The size of the Spider region further allows for a statistically meaningful analysis of the variation in foreground properties within it. Assuming a fixed dust temperature T d = 19.6 K, an analysis of two independent subregions of that field results in inferred values of β d = 1.52 ± 0.06 and β d = 1.09 ± 0.09, which are inconsistent at the 3.9σ level. Furthermore, a joint analysis of Spider and Planck 217 and 353 GHz data within one subregion is inconsistent with a simple MBB at more than 3σ, assuming a common morphology of polarized dust emission over the full range of frequencies. This evidence of variation may inform the component-separation approaches of future cosmic microwave background polarization experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Longitudinal Solid P Longitudinal Solid Polarized Target for CL get for CLAS12 and Study of Spin AS12 and Study of Spin Structure of Nucleons

A suite of experiments measuring target-spin observables in electron-nucleon scattering (dubbed Run Group C) was conducted at Jefferson Lab's Hall B in Newport News, VA with a new polarized nuclear target known as 'APOLLO' (Ammonia POLarized LOngitudinally). This innovative target is engineered to seamlessly integrate with the advanced 12GeV CEBAF (Continuous Electron Beam Accelerator Facility) accelerator and the Hall B CLAS12 (12 GeV CEBAF Large Acceptance Spectrometer) detector array. The 'APOLLO' target harnesses the power of Dynamic Nuclear Polarization (DNP) to achieve longitudinal polarization of solid ammonia, thereby creating a net polarization in both protons (NH3) and deuterons (ND3). These samples are subjected to a 5 Tesla magnetic field produced by the CLAS12 spectrometer central solenoid, cooled to 1 K using helium evaporation, and subsequently exposed to microwave radiation at a frequency of 140 GHz. This project was made possible through a collaborative partnership between the Jefferson Lab Target Group, Old Dominion University, University of Virginia, Christopher Newport University, and the CLAS Collaboration. Integrating the APOLLO target into CLAS12 presented unique challenges because of its specific spatial and dimensional constraints. This dissertation will highlight the innovative solutions developed to address these challenges, including the creation of a new target material transport system, the incorporation of superconducting magnetic correction coils, and the development of a customized Nuclear Magnetic Resonance (NMR) system. In addition to a detailed description of the development and operation of APOLLO, and an overview of RGC, this document also describes the global data fitting of proton asymmetries in the Deep Inelastic scattering (DIS) and the Resonance regions, and it offers insights into the comprehensive analysis of target polarization data.

Pandey, Pushpa↗

DOE OSTI2022

Search for Lepton Flavor Violation in Two Body Muon and Pion Decay at Rest

The ability of the Mu2e experiment to probe, or discover beyond the Standard Model physics in direct Charged Lepton Flavor Violation $\mu^+$ and $\pi^+$ decay modes is estimated. These direct modes are searched for simultaneously with proposed Mu2e detector validation runs, and are complementary to the Mu2e main search goal, an indirect search for $\mu^- \to e^-$ conversion at the sensitivity level of $\sim 10^{-17}$. The $\mu^+$ validation run will operate at 50% nominal magnetic field and reduced proton beam intensity to less than 1/100th nominal, in order to observe the e+ spectrum from $\mu^+$ decay, at and below the Michel edge Ee . 53 MeV. The $\pi^+$ validation run, based on measuring the mono-energetic e+ emission in the decay $\pi^+ \to e+\nu$, at 76% of nominal magnetic field and reduced beam intensity less than 1/5th nominal. Both of these runs can be used to fix the momentum scale for the Mu2e conversion search. In addition the muon validation dataset can be used to correct for systematic errors in the detector response by mapping the well known to O(\u03B13) corrected theoretical Michel spectrum, to the observed spectrum. One direct search is for two-body Charged Lepton Flavor Violation $\mu^+ \to e^+X$ decay, where $X$ is a light new physics particle. This allows Mu2e to explore well motivated models including axion like particles with flavor violating couplings and massive $Z^0$ bosons with more sensitivity then present astrophysical and laboratory constraints. In two weeks of data-taking, Mu2e can achieve direct mode 90% confidence level branching ratio limits of $10^{-7}$ over the mass range $20 \le m_X \le 50$ MeV, improving the current experimental limit at $10^{-5}$ by two orders of magnitude. In the mass range $m_X \le 20$ MeV, assuming systematic error corrections can be made by correcting the Monte Carlo mapping, the achievable search sensitivity is found to be $2.3\times 10^{-7}$ for $m_X =0$, an order of magnitude improvement over the current best limit at $2.6\times 10^{-6}$, when assuming $V+A$ or isotropic coupling. The $\pi^+$ validation run, allows searching for $\pi^+ \to e^+N$ decay, where $N$ is a heavy neutral lepton such as a heavy sterile neutrino, in the mass region $20 \le m_N \le 65$ MeV. A branching ratio limit at 90% confidence level of $3\times 10^{-8}$ can be achieved in two weeks, an improvement of the current search sensitivity limit by an order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Dynamic Behavior of Natural Seep Vents: Analysis of Field and Laboratory Observations and Modeling (Final Scientific/Technical Report)

In this project, we have analyzed data collected by the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) in a high pressure water tunnel (HPWT) and data from two research cruises to natural seeps in the Gulf of Mexico to adapt and validate a numerical model to predict the dynamics of natural seeps in the deep oceans. The HPWT data include video observations of the shrinkage rate of individual methane and natural gas bubbles under simulated deep-water conditions. Field data were collected during two cruises by the Gulf Integrated Spill Research (GISR) Consortium led by Texas A&M University and funded by the Gulf of Mexico Research Initiative (GoMRI). These data included in situ observations from a remotely operated vehicle (ROV) of gas bubbles at two natural seep sites in the Gulf and acoustic observations of the natural seep bubble flares in the ocean water column. The acoustic data were from multibeam echosounders, one mounted in a forward-looking orientation on the ROV and another mounted down-looking in the haul of the ship. All of these laboratory and field data were focused on the dynamics of natural gas bubbles at temperatures and pressures favorable for clathrate hydrate formation between the gas and water. Our analyses of this data focused on understanding the mechanisms responsible for gas bubble dissolution within the hydrate stability zone (HSZ) of the oceans. Ice-like hydrate shells may form on the bubble-water interface under these conditions, and it was unknown how this might affect the mass transfer of gas into the ocean. We were able to extract bubble shrinkage rates from the HPWT datasets. Using this data we determined that mass transfer coefficients with and without a hydrate shell match empirical values for bubbles in contaminated systems (so-called dirty bubbles contaminated by naturally occurring surfactants). We also showed that free gas, and not gas hydrate, is the dominant dissolving phase when the hydrate sub-cooling is below 11 degree Celsius (temperature difference between hydrate the hydrate formation temperature and ambient temperator) or the pressure is reducing as bubbles rise through the ocean water column. Using this mass transfer model, our numerical model of bubble dissolution matched the over 200 HPWT experiments with an average error of 10% for predicting the bubble size at the end of an experiment. From field data in the literature, we also observed that gas bubbles dissolve faster when they are initially released, following mass transfer coefficients for so-called clean-bubbles (those not yet contaminated by surfactants). Shortly after release within the HSZ, a hydrate shell forms on the bubble-water interface, and the mass transfer reduces to rates matching those of dirty bubbles. We correlated this transition time from clean to dirty bubble behavior with the initial bubble surface area and the hydrate sub-cooling. With this model for hydrate formation time and using the mass transfer coefficients deduced from the HPWT data, we validated our numerical model for predicting the rise heights of natural seep flares in the oceans. Flare heights are commonly observed in haul-mounted acoustic multibeam data. The numerical model predicts bubbles to rise high in the ocean water column owing to the slower mass transfer rates for dirty bubbles that accompany the majority of their rise time. We found that the numerical model predictions matched the observed flare heights within 5% to 10% accuracy when we compared the rise heights of the largest bubbles released from the seafloor with the bubbles acoustically visible in the multibeam data. Bubbles become acoustically transparent as they shrink to sizes of order 1 mm in diameter for the multibeam frequencies used in the field. The forward-looking multibeam on the ROV also provided data on the lateral spreading of bubbles in natural seep flares. Our analysis of this data showed that spreading follows a diffusion process, with the effective diffusivity correlating with the wobbling length scale of these ellipsoidal bubbles. When we apply this diffusivity in a random displacement model of bubble spreading, our numerical simulations match closely the lateral spread observed by the M3 in the ocean water column. Finally, we compared the seep model predictions for the acoustic properties of these natural seep plumes with that observed by the acoustic instruments in the field. The M3 and EM 302 observations were converted to relative values of target strength using a calibration we obtained in the laboratory for the M3 and using an algorithm from the manufacturer for the EM 302. Comparing the numerical seep model to these data, we obtain good agreement over the whole height of rise of these bubble flares. This further validates the numerical model. Overall, our validated seep model captures the key dynamics of gas bubbles released from natural seeps in the oceans and helps to predict the fate of methane in the water column.

03 NATURAL GAS↗