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DOE OSTI2025

GEAR-MC and Differential-Operator Methods Applied to Electron-Photon Transport in the Integrated TIGER Series

The sensitivity analysis algorithms that have been developed by the radiation transport community in multiple neutron transport codes, such as MCNP and SCALE, are extensively used by fields such as the nuclear criticality community. However, these techniques have seldom been considered for electron transport applications. In the past, the differential-operator method with the single scatter capability has been implemented in Sandia National Laboratories’ Integrated TIGER Series (ITS) coupled electron-photon transport code. This work is meant to extend the available sensitivity estimation techniques in ITS by implementing an adjoint-based sensitivity method, GEAR-MC, to strengthen its sensitivity analysis capabilities. To ensure the accuracy of this method being extended to coupled electron-photon transport, it is compared against the central-difference and differential-operator methodologies to estimate sensitivity coefficients for an experiment performed by McLaughlin and Hussman. Energy deposition sensitivities were calculated using all three methods, and the comparison between them has provided confidence in the accuracy of the newly implemented method. Unlike the current implementation of the differential-operator method in ITS, the GEAR-MC method was implemented with the option to calculate the energy-dependent energy deposition sensitivities, which are the sensitivity coefficients for energy deposition tallies to energy-dependent cross sections. The energy-dependent cross sections could be the cross sections for the material, elements in the material, or reactions of interest for the element. Further, these sensitivities were compared to the energy-integrated sensitivity coefficients and exhibited a maximum percentage difference of 2.15%.

42 ENGINEERING↗
DOE OSTI2026

Enhancing New Physics Searches with a Future Beam Dump Configuration at SBND

Accelerator-based neutrino experiments, especially those with high-intensity beams and highly capable detectors, offer a powerful and complementary method for probing new physics scenarios. The MiniBooNE experiment at Fermilab pioneered a special Booster Neutrino Beam (BNB) beam dump run and set new limits on sub-GeV dark matter. This white paper explores the physics opportunities enabled by operating the Short-Baseline Near Detector (SBND) at Fermilab in a future BNB beam dump configuration. Redirecting the proton beam away from the default target suppresses neutrino backgrounds, enabling SBND to significantly enhance sensitivity to many new physics scenarios. We evaluate two operational scenarios – off-target mode and a new dedicated beam dump mode – and demonstrate that both approaches can open new avenues in the search for physics beyond the Standard Model. We present two example cases, scalar dark matter and heavy neutral leptons via axion-like particle.

Dutta, Bhaskar [TAMU, College Station]↗
DOE OSTI2020

The Beam Dump eXperiment

Hadronic matter makes about 14% of the known universe. The remaining 86% is Dark Matter (DM). Since it does not interact with the ordinary matter via electromagnetic force, DM is not visible and, to date, it escaped detection. The search for Dark Matter (DM) is one of the hottest topic in modern physics. Despite the increasing number of astrophysical and cosmological observations proving the existence, so far no particle physics experiment has detected DM yet. Up to now, most of the experimental efforts have been focused on the so called WIMP (Weakly Interacting Massive Particle) paradigm, which predicts heavy DM (10 GeV-10 TeV mass range) interacting with Standard Model (SM) particles via the weak force mediators (W or Z bosons). More recently, due to the lack of clear evidence of WIMPs, other models of DM gained the interest of the physics community. These models consider Light DM particles (LDM), in MeV-GeV mass range. Among LDM theories, the Dark Photon theory predicts the existence of a Dark Sector interacting with SM particles via a new massive vector boson (Dark Photon, Heavy Photon or A0), mediator of a new force. This scenario, despite being theoretically well motivated, is remarkably experimentally unexplored. The Beam Dump eXperiment (BDX), is an approved experiment at Jefferson Lab (JLab), aiming to discover the DM predicted witihn the Dark Photon theory. The experiment uses the CEBAF (Continuous Electron Beam Accelerator Facility) 11 GeV electron beam, impinging on the JLab Hall-A beam-dump, to produce a beam of DM particles, detected by a ~ 1 m3 detector made of thallium doped cesium iodide (CsI(Tl)) crystals located ~ 20 m downstream. In order to achieve excellent background rejection, the experimental setup includes active vetos and passive shielding surrounding CsI(Tl) crystals. Given the weakness of the DM-SM interaction, the scattering of a DM particle in the BDX detector is a rare event. Therefore, the characterization of the expected background is a critical aspect of the experiment. Both cosmogenic and penetrating SM particles produced by the beam interaction in the dump contribute to the background of the experiment. While the cosmogenic contribution can be measured during the experiment when the beam is off, beam-related background can only be estimated via Monte Carlo (MC) simulations. Therefore, a careful assessment of possible systematics introduced by the MC is needed. The beam-correlated background characterization was made by measuring the muon flux produced by the interaction of the CEBAF beam with Hall-A dump in a dedicated experimental campaign in spring 2018 [1]. The comparison to the ?ux predicted by MC allowed us to validate the BDX simulation framework. The reach of BDX, i.e. the region that the experiment can probe in the LDM theory parameter space, depends critically on the background rejection capability and signal detection effciency. For this reason, the detector setup was fine-tuned through a dedicated study. The response to LDM and background events was evaluated for different setups and selection cuts. As a result of this procedure, the configuration resulting in the best sensitivity was selected [2]. The reach calculation was performed taking into account the different LDM production mechanisms, including the contribution of secondary particles produced in the beam-dump. In particular, the effect of the secondary positrons annihilation was found to be extremely significant. In the majority of the sensitivity studies, this contribution is neglected, but recent results [3] [4] demonstrated that this process significantly enhances the sensitivity of lepton beam-dump experiments. Currently, the BDX collaboration is focused on the deployment and operation of a small detector, called BDX-MINI, built to perform a preliminary physics measurement searching for LDM at JLab. This test will pave the way to the realization of the full BDX experiment. The measurement is currently ongoing but results are expected by the end of this year. During my PhD I was involved in all aspects of the BDX experiment: design, simulation, prototyping and data analysis. The main results of my work are reported in this thesis. This manuscript is organized as follows: the first Chapter provides an introduction to the theory of LDM, with particular attention to the Dark Photon paradigm; the second Chapter illustrates the BDX experimental setup, the LDM production and detection mechanisms and the expected backgrounds; Chapter 3 and 4 describe, respectively, the BDX-HODO measurement, with a detailed description of the simulations, and the BDX experimental setup and analysis cuts optimization. Chapter 5 reports about BDXMINI detector characterization, calibration and sensitivity estimate. Finally, Chapter 6 describes in detail the calculation of the secondary positron annihilation contribution to the sensitivity of BDX and other electron-beam thick-target experiment.

Marsicano, Luca↗
DOE OSTI2025

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Molten Chloride Thermophysical Properties, Chemical Optimization, and Purification

Next-generation concentrating solar power (CSP) technology requires high-temperature heat-transfer fluids and thermal energy storage that can operate in the temperature range of 500°–720°C. This high temperature demands a new chemistry for the heat-transfer fluids that must have high-temperature thermal and chemical stabilities, high energy density, and low corrosion rate on metallic materials used in the heat exchangers, piping, and thermal energy storage tanks. A ternary MgCl 2 -KCl-NaCl chloride-salt system has been proposed to achieve such goals, given its high-temperature thermal stability. The chloride-salt-based systems have been used by the metallurgy industry as the electrolyte to electrolytically extract metallic magnesium. They have also attracted attentions from the nuclear industry for developing the molten salt fast reactors that can operate at close to atmospheric pressure and at higher temperature than traditional light-water reactors. However, the corrosion properties of the ternary salt are not well known. The corrosion mechanism is believed to be correlated to the presence of MgOHCl impurity at the operation temperature. MgOHCl is fundamentally caused by the hygroscopic nature of the MgCl 2 component. Therefore, the first key objective of this project is to understand the nature of the corrosiveness of the ternary chloride-salt system and its prevention by designing new lab-scale purification processes. Because of its importance, a working group called the Chloride Salt Collective across multiple U.S. Department of Energy national laboratories is established to gain experimental agreement on the corrosion behaviors. In addition, water generation during salt dehydration could lead to highly corrosive HCl/water mixture via a hydrolysis process between water and anhydrous MgCl 2 or MgCl 2 hydrates. MgOHCl will eventually be converted to MgO particulates regardless of the chemical path chosen (i.e., by thermal decomposition, chemical purification with an active metal, or electrochemical purification utilizing the reduction power of electron flows). Large MgO particles with high hardness can wear out bearing and bushing and even clog the delicate channels in the primary heat exchanger. Because of this, a second objective is to understand the chemistry behind salt purification and transfer the scientific understanding to a set of engineering know-how for large-scale salt melter design. Because there is limited information on the thermophysical properties and the sensitivity of these properties around the targeted salt composition, a third objective is to measure thermophysical properties relevant to system and component design and support Topic 1 Liquid Pathway development. For example, composition shift due to salt reaction with water can be a potential issue because it can lead to changes of thermophysical properties, such as (1) melting point (or freeze point), which can jeopardize safe operation of the supercritical CO 2 power cycle proposed for next-generation CSP, and (2) heat capacity and density, which can decrease the overall power-generation capability of the plants. The value of the thermal conductivity of the selected salt composition is also a critical criterion for the solar receiver design.

14 SOLAR ENERGY↗
DOE OSTI2025

Station Impact Analysis 2025

As part of the U.S. DOE EVs@Scale consortium, the NextGen Profiles (NGP) project presents analysis and results from the study of High Power Charging Electric Vehicles and Battery Charging Infrastructure. High Power Charging equipment is capable of recharging electric vehicle traction batteries at power levels of 200KW and above. The intent of the project is to further understand the most recent technological capabilities of the electric mobility industry related to charging performance. The project aims to develop EV, EVSE, and Fleet characterization testing practices and comprehensive analysis with inputs from key industry stakeholders. The results published in this NextGen Profiles project report provide data and insight for use by numerous entities including modeling and simulation organizations, policy makers, fleet planners, industry stakeholders and the general public involved with the development, deployment and operation of electrified transportation technologies. The factors influencing Electric Vehicle (EV) Direct Current Fast Charging (DCFC), including EV battery specifications, temperature effects on lithium-ion battery and power electronics performance, lithium-ion battery SOC bounding and charging station design considerations are specifically investigated to analyze their impacts on charging station operation and recommendations are made to minimize charge station dwell time, reduce charging costs and mitigate electric grid and charge station congestion. Additional high-power charging results are anticipated in future publications in support of the U.S. DOE EVs@Scale consortium NextGen Profiles project.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

NERSC & JGI Seek Elusive Proteins for Gene Editing

A video just released by the Supercomputing 2017 (SC17) conference shows how biologists at UC Berkeley and the Joint Genome Institute (JGI) – a Department of Energy Office of Science User Facility – are using NERSC, the Office of Science’s primary supercomputing center, to identify a class of enzymes capable of editing out genes responsible for disease. This revolutionary work requires petaflops of computing power to sift through billions of DNA sequences in the JGI data portals to identify proteins like Cas9 that, combined with the Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR), can “edit” a genome. First discovered by researchers at UC Berkeley, the CRISPR-Cas9 system has the power to permanently correct disease-causing mutations in cells, animal models, and eventually human patients to cure certain types of cancer, cardiovascular disease, sickle cell disease, and retinal degeneration. Since the CRISPR system was first identified in the early 2000s, it has become the most promising technology for treating genetic disease in humans and enabling plants to survive stress caused by pests and the environment. The annual SC17 conference will take place November 12-17 in Denver, Colorado. The over 12,000 attendees from academia, government and industry are leaders in researching and delivering high performance computing, networking, data storage and analysis in support of scientific discovery. http://sc17.supercomputing.org

Berkeley Lab, LBNL↗
DOE OSTI2013

Development and Implementation of 3-D, High Speed Capacitance Tomography for Imaging Large-Scale, Cold-Flow Circulating Fluidized Bed

A detailed understanding of multiphase flow behavior inside a Circulating Fluidized Bed (CFB) requires a 3-D technique capable of visualizing the flow field in real-time. Electrical Capacitance Volume Tomography (ECVT) is a newly developed technique that can provide such measurements. The attractiveness of the technique is in its low profile sensors, fast imaging speed and scalability to different section sizes, low operating cost, and safety. Moreover, the flexibility of ECVT sensors enable them to be designed around virtually any geometry, rendering them suitable to be used for measurement of solid flows in exit regions of the CFB. Tech4Imaging LLC has worked under contract with the U.S. Department of Energy's National Energy Technology Laboratory (DOE NETL) to develop an ECVT system for cold flow visualization and install it on a 12 inch ID circulating fluidized bed. The objective of this project was to help advance multi-phase flow science through implementation of an ECVT system on a cold flow model at DOE NETL. This project has responded to multi-phase community and industry needs of developing a tool that can be used to develop flow models, validate computational fluid dynamics simulations, provide detailed real-time feedback of process variables, and provide a comprehensive understating of multi-phase flow behavior. In this project, a complete ECVT system was successfully developed after considering different potential electronics and sensor designs. The system was tested at various flow conditions and with different materials, yielding real-time images of flow interaction in a gas-solid flow system. The system was installed on a 12 inch ID CFB of the US Department of Energy, Morgantown Labs. Technical and economic assessment of Scale-up and Commercialization of ECVT was also conducted. Experiments conducted with larger sensors in conditions similar to industrial settings are very promising. ECVT has also the potential to be developed for imaging multi-phase flow systems in high temperature and high pressure conditions, typical in many industrial applications.

42 ENGINEERING↗
DOE OSTI2014

Femtosecond timing distribution and control for next generation accelerators and light sources

Femtosecond Timing Distribution At LCLS Free-electron-lasers (FEL) have the capability of producing high photon flux from the IR to the hard x-ray wavelength range and to emit femtosecond and eventually even attosecond pulses. This makes them an ideal tool for fundamental as well as applied re-search. Timing precision at the Stanford Linear Coherent Light Source (LCLS) between the x-ray FEL (XFEL) and ultrafast optical lasers is currently no better than 100 fs RMS. Ideally this precision should be much better and could be limited only by the x-ray pulse duration, which can be as short as a few femtoseconds. An increasing variety of science problems involving electron and nuclear dynamics in chemical and material systems will become accessible as the timing improves to a few femtoseconds. Advanced methods of electron beam conditioning or pulse injection could allow the FEL to achieve pulse durations less than one femtosecond. The objective of the work described in this proposal is to set up an optical timing distribution system based on mode locked Erbium doped fiber lasers at LCLS facility to improve the timing precision in the facility and allow time stamping with a 10 fs precision. The primary commercial applications for optical timing distributions systems are seen in the worldwide accelerator facilities and next generation light sources community. It is reasonable to expect that at least three major XFELs will be built in the next decade. In addition there will be up to 10 smaller machines, such as FERMI in Italy and Maxlab in Sweden, plus the market for upgrading already existing facilities like Jefferson Lab. The total market is estimated to be on the order of a 100 Million US Dollars. The company owns the exclusive rights to the IP covering the technology enabling sub-10 fs synchronization systems. Testing this technology, which has set records in a lab environment, at LCLS, hence in a real world scenario, is an important corner stone of bringing the technology to market.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Development of a low background liquid scintillation counter for a shallow underground laboratory

Pacific Northwest National Laboratory has recently opened a shallow underground laboratory intended for measurement of lowconcentration levels of radioactive isotopes in samples collected from the environment. The development of a low-background liquid scintillation counter is currently underway to further augment the measurement capabilities within this underground laboratory. Liquid scintillation counting is especially useful for measuring charged particle (e.g., B, a) emitting isotopes with no (orvery weak) gamma-ray yields. The combination of high-efficiency detection of charged particle emission in a liquid scintillation cocktail coupled with the low-background environment of an appropriately-designed shield located in a clean underground laboratory provides the opportunity for increased-sensitivity measurements of a range of isotopes. To take advantage of the 35-meter water-equivalent overburden of the underground laboratory, a series of simulations have evaluated the instrumental shield design requirements to assess the possible background rate achievable. This report presents the design and background evaluation for a shallow underground, low background liquid scintillation counter design for sample measurements.

liquid scintillation counting↗
DOE OSTI2013

Quantifying Carbon-Climate Processes at the Regional Scale Using Atmospheric Carbonyl Sulfide

Atmospheric carbonyl sulfide (COS) analysis has the potentially transformative capability for partitioning the regional carbon flux into respiration and photosynthesis components. This emerging approach is based on the observation that continental atmospheric CO2 gradients are dominated by net ecosystem fluxes while continental atmospheric COS gradients are dominated by photosynthesis-related plant uptake. Regional flux partitioning represents a critical knowledge gap due to a lack of robust methods for regional-scale flux partitioning and large uncertainties in forecasting carbon-climate feedbacks. Our completed project characterized the relationship between COS and CO2 surface fluxes using a novel measurement and modeling system in a winter wheat field at the U.S. Department of Energy?s Atmospheric and Radiation Measurement program Central Facility (DOE-ARM CF). The scope of this project included canopy flux measurements, soil flux measurements, regional atmospheric modeling, and analysis of COS and CO2 airborne observations at SGP. Three critical discoveries emerged from this investigation: (1) the new measurement system provided the first field evidence of a robust relationship between COS leaf fluxes and GPP; (2) a previously unknown seasonal soil source of COS was observed and characterized; (3) the regional atmospheric analysis of airborne measurements provided the first COS-based constraints on GPP parameterizations used in earth systems models. Dissemination of these results includes three publications [Billesbach et al., In Press; Campbell et al., In Preparation; Seibt et al., In Review], three presentations at the AGU Fall Meeting (2012), and four invited presentations to department seminars. We have leveraged this foundational project to continue our work on understanding carbon cycle processes at large scales through one funded project (DOE Lab Fee, 2012-2015) and one proposal that is under review (DOE/NASA/USDA/NOAA, 2014-2016).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Advanced Methods for Direct Ink Write Additive Manufacturing

Lawrence Livermore National Laboratory is one of the world’s premier labs for research and development of additive manufacturing processes. Out of these many processes, direct ink write (DIW) is arguably one of the most relevant for the manufacture of architected polymeric materials, components and hardware. However, a bottleneck in this pipeline that has largely been ignored to date is the lack of advanced software implementation with respect to toolpath execution. There remains to be a convenient, automated method to design and produce complex parts that is user-friendly and enabling for the realization of next generation designs and structures. For a material to be suitable as a DIW ink it must possess the appropriate rheological properties for this process. Most importantly, the material must exhibit shear-thinning in order to extrude through a print head and have a rapid recovery of its static shear modulus. This makes it possible for the extrudate to be self-supporting upon exiting the print head. While this and other prerequisites narrow the scope of ‘offthe- shelf’ printable materials directly amenable to DIW, the process still tolerates a wide range of potential feedstock materials. These include metallic alloys, inorganic solvent borne dispersions, polymeric melts, filler stabilized monomer compositions, pre-elastomeric feedstocks and thermoset resins each of which requires custom print conditions tailored to the individual ink. As such, an ink perfectly suited for DIW may be prematurely determined to be undesirable for the process if printed under the wrong conditions. Defining appropriate print conditions such as extrusion rate, layer height, and maximum bridge length is a vital first step in validating an ink’s DIW capability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Southwest Regional Partnership on Carbon Sequestration: Phase III (Final Scientific/Technical Report)

The Southwest Regional Partnership on Carbon Sequestration (SWP) is one of 7 regional partnerships formed in 2003 under the U.S. Department of Energy’s (DOE) Regional Carbon Sequestration Partnerships (RCSPs) initiative. The overall purpose of the initiative was to help determine and implement the technology, infrastructure, and regulations most appropriate to promote carbon storage in different regions of the country. Covering Arizona, Colorado, New Mexico, Oklahoma, Utah, and parts of Texas, Wyoming, and Kansas, the SWP evaluated regional carbon storage and utilization potential and focused on technologies and sites that could complement the region’s strong position in energy production. The project progressed through three phases: • Phase I (2003–2005): Characterized regional geologic formations and CO 2 sources, assessed sequestration potential, and identified pilot test sites. • Phase II (2005–2013): Conducted small-scale field tests to validate sequestration methods, including geologic and terrestrial projects. • Phase III (2008–2022): Demonstrated large-scale CO 2 injection at a commercial oil field to test monitoring, verification, and long-term storage strategies. This report covers Phase III. The final project site, the Farnsworth Unit (FWU) in Texas, provided real-world testing of reservoir characterization, monitoring, and risk evaluation tools and processes that could be used in any commercial scale carbon capture, utilization, and storage (CCUS) project. Extensive data collection and analysis helped refine best practices for reservoir characterization, injection monitoring, and storage verification. The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Key lessons learned include the importance of robust data management, strategic site selection, regulatory navigation, and effective industry collaboration. The project’s findings will inform ongoing and future carbon storage initiatives. Task 1 (Regional Characterization) • The SWP continued to participate in national outreach efforts and NATCARB. • The SWP evaluated multiple potential sites before selecting the FWU as the primary field test location. Task 2 (Public Outreach and Education) • The SWP contributed to national databases, DOE best practice manuals, and regional geological assessments to support future sequestration efforts. Task 3 (Permitting and Regulatory Compliance) • The SWP ensured compliance with federal and state regulations, including National Environmental Policy Act (NEPA) requirements. • The SWP obtained all necessary permits for drilling, injection, and monitoring activities. Task 4 (Site Characterization and Planning) • The SWP developed work plans for four key activities: characterization, simulation, monitoring and verification, and risk evaluation. • The SWP collected and synthesized legacy data from multiple sources to build initial static geological models and dynamic reservoir models demonstrating project feasibility. • The SWP conducted an initial risk evaluation and developed mitigation plans. Task 5 (Field Operations and Data Collection) • The SWP drilled, logged, and cored three characterization wells to gather critical subsurface data. • The SWP conducted multiple geophysical surveys, including 3D seismic, crosswell seismic, and vertical seismic profiling, to improve reservoir characterization. Task 6 (Monitoring and Verification) • The SWP performed extensive geological characterization using data from characterization wells and seismic surveys. • The SWP established a surface monitoring network to track CO 2 flux in soil gas, groundwater chemistry, and near-surface atmospheric CO 2 levels. • The SWP built and refined reservoir models to study the effects of relative permeability on simulation behavior and improve calibration with experimental data. Task 7 (Risk Assessment and Model Refinement) • The SWP conducted multiple studies to evaluate reservoir integrity, predict CO 2 plume behavior and improve predictive modeling capabilities. • The SWP refined geological models and used them to enhance the accuracy of simulation models. • The SWP continued quantitative risk assessment of top-ranked risks and strengthened the link between qualitative and quantitative risk methodologies.

02 PETROLEUM↗
DOE OSTI2021

Materials Challenges and Opportunities for Energy Generation, Conversion, Delivery, and Storage (Applied Energy Tri-Laboratory Consortium Workshop Report)

This report documents the outcomes of the Tri-Laboratory Materials Workshop that was held July 31 and August 1, 2019 to begin addressing the needs, opportunities, and challenges associated with the development, fabrication, and testing of the needed materials and components for integrated hybrid energy systems (i.e., incorporating nuclear, fossil, and renewables for electric and thermal applications). This was accomplished by assembling the research program leads and principal investigators at Idaho National Laboratory (INL), National Energy Technology Laboratory (NETL), and National Renewable Energy Laboratory (NREL), who support the research and development of new technology and system integration. The team then identified and prioritized key materials development needs. This effort was intended to enhance communications and synergy among the Tri-Lab partners. Advanced functional and structural materials are central to transformative energy technologies for energy generation, conversion, delivery, and storage. With that in mind, the workshop focused on identifying and assessing the foundational materials research needs at both the basic and applied levels. Materials challenges include the ability to withstand harsh environments, such as high temperatures and pressures, corrosion, oxidation, or irradiation while maintaining flexible mission profiles and long service lifespans. Advanced energy system material challenges and needs range from materials for the capture, upgrading/concentration, storage, and delivery of low-grade heat to materials for high temperature environments that involve liquid metals, molten salt, and very high temperature gas heat delivery and storage systems. Material improvements are needed for hybrid energy systems due to accelerated corrosion and stress-fatigue failure of materials and equipment, which results from increased frequency and amplitude of thermal, mechanical, and electrical cycling of systems components. Multifunctional materials are needed for high temperature solid-oxide fuel cells, advanced electrochemical reactors, and in-process separation. Relative to materials manufacturing, application of advanced additive and subtractive methods need to be understood to develop both thin-layer homogenous materials and materials of graded composition. Materials modeling and machine learning will be critical to accelerate the design and production of power electronics, and nuclear reactor materials and fuel, as well as to gain an understanding of beneficial materials phenomena or deleterious microstructure evolution. There is also a need for standardized models, computational structures, data reporting protocols and modeling tools across the three laboratories. This would allow consistent results, analysis, and data sharing. Combining computational capabilities between the three laboratories (e.g., hardware, software) would greatly increase computational capabilities and throughput. The workshop identified the need for laboratories to anticipate and address problems that will occur during scale-up. Laboratory work must connect with industry to ensure that research focuses on processes that are scalable and marketable. Industry input and perspective are essential to guide laboratory research to meet these requirements and deploy new technology in industrial demonstrations. Another aspect of scale-up is the integration of multiple systems since new challenges often arise at the subsystem interfaces. Establishing a scale-up manufacturing demonstration/pilot plant, potentially as an industrial user facility, would be beneficial to the laboratories and industry. That modular scale-up manufacturing demonstration/pilot plant would allow researchers to find and resolve interface problems that cannot be identified by focusing only on individual parts. Communication exchanges among the organizers, attendees, and workshop survey responses indicate that the workshop was successful in achieving its goal to identify key technology gaps and research needs. Strong positive feedback was received on the sharing of ideas, capabilities, talent, and passion to move forward on the materials-related action items.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of Remote Cutting Tools for use at ATR - 20438

As a result of years of operations of the Advanced Test Reactor (ATR) at the Idaho National Lab (INL), the ATR canal has become congested due to the storage of materials including waste consisting of highly irradiated remote handled (RH) metals. In order to support its continuing nuclear mission the ATR requires canal space to support fuel storage and future core internal change out (CIC) components. INL staff determined that the canal must be cleaned out and waste removed to efficiently utilize the valuable canal floor space. It was determined that a methodology for processing, packaging, characterizing, and removing current and future irradiated hardware from the ATR canal is needed. Orano Federal Services (OFS) and its subcontractor Babcock Services Inc. (BSI) were selected to provide remote tooling in order to safely and efficiently size reduce the material currently stored in the ATR canal. INL developed detailed requirements that established the design and performance requirements for the tooling. Orano TN and BSI had recently successfully completed similar tasks in clearing highly activated materials from spent fuel pools and canals at commercial nuclear plants. That experience directly translated into a proven approach that could be used at the ATR thereby saving time and money and lowering risks. Based on BSI's demonstrated proficiency in the design and deployment of remote size reduction specialty tooling at comparable commercial facilities, Orano Federal Services was confident that a solution to INL's requirements could be delivered. The tooling had to be designed to be compatible with the operational requirements of the ATR canal as well as the functionality needed by the facility operators that will use the equipment. Some of the major design requirements and functions of the equipment included remote operations, capability to shear highly irradiated sections of aluminum and steel tubing, pipe, and components ranging in size from 0.6 cm to 16.5 cm diameter into 1.5 m -1.8 m lengths, utilizing buoyancy compensation to assist with underwater operations, and use commercially available existing technology and components as much as practical. The design team evaluated and selected commercially available equipment that could be modified to meet the design and performance specifications. In addition, a waste sizing table (WST) was designed and fabricated to further ensure the size reduction equipment would perform as expected and give the facility operators a stable and usable remote, underwater work platform. After successful development of the tooling, a mock up test and operator training was conducted to ensure the tooling performed as expected and met the requirements of INL. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Joint Theoretical and Experimental Study of the Electronic, Magnetic, and Lattice Phonon Dynamics Properties of Ca x Fe y O z Compounds Applied to CO 2 Capture

Unleashing energy innovation ensures a resilient and reliable energy supply. There is a critical need for the development of new carbon dioxide (CO 2 ) captors that have improved energy efficiency accompanied by lower capital and operational costs to ensure abundant, affordable, and secure energy. Among solid materials, CaO is a good CO 2 sorbent for capture technology due to its wide availability and low cost. However, CaO also suffers from some disadvantages, such as high calcination temperature, decreasing capability due to sintering, attrition, and reaction with SO x and NO x . In this study, we employed an ab initio thermodynamic approach and experimental measurements to improve its CO 2 capture performance during the cycles. To do so, we explored the electronic, magnetic, and lattice dynamic properties of a series of calcium ferrites (Ca x Fe y O z ) and applied them for CO 2 capture. Our results showed that all of them can thermodynamically react with CO 2 to form CaCO 3 and iron oxides. Compared to pure CaO capturing CO 2 , CaFe 3 O 4 , CaFe 2 O 4 , and Ca 2 Fe 2 O 5 could shift the CO 2 regeneration temperature to a lower range. The experimental measurements showed that CaFeO 2 is a good CO 2 captor with or without the presence of an O 2 presence. The calculated thermodynamic properties of Ca x Fe y O z capturing the CO 2 reactions can be used to find their operational temperature ranges for different CO 2 capture technologies.

CO2 capture↗
DOE OSTI2026

Ramp-release experiments for strength measurements: Strain-rate dependence

This paper presents an enhanced analysis method for investigating material properties at high strain rates, extending the capability of established experimental techniques to gain more information. The ramp-release method has been applied to many experiments reported at high (≈10 5 − 10 6 s −1 ) strain-rates. More recent data gathered at the National Ignition Facility (NIF) has enabled higher (≈10 8 s −1 ) strain-rates to be studied. Here, we present an initial application of ramp-release analysis to NIF ramp-compression data, illustrating both the opportunities and the practical challenges of extending these methods to laser-driven platforms. The higher strain-rates accessed at the NIF mean that there is more strain-rate enhancement to strength, and the experimental configuration means that this enhancement is more readily seen in the data. This is enabled by the capability of avoiding peak-compression attenuation through the sample thickness with a designed hold period made possible by the pulse-shaping capability of NIF. We propose that this combination of experimental conditions and an enhanced analysis method enables the strain-rate enhancement to strength to be studied, and potentially for this to inform physics models at smaller scales than the continuum.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metric Learning to Accelerate Convergence of Operator Splitting Methods

Recent developments in machine learning have led to promising advances in accelerating the solution of constrained optimization problems. Increasing demand for real-time decision-making capabilities in applications such as artificial intelligence and optimal control has led to a variety of proposed strategies for learning to produce fast solutions to optimization problems. For example, recent works have shown that it is possible to accelerate the convergence of optimization algorithms by learning to select their parameters, such as gradient descent stepsizes. This work proposes a new approach, in which the underlying metric spaces of proximal operator splitting algorithms are learned to maximize convergence rate. While prior works in optimization theory have derived optimal metrics in simple cases, no such result exists for many practical problem forms including general Quadratic Programming (QP). This paper shows how differentiable optimization can enable the end-to-end learning of proximal metrics, enhancing the convergence of proximal algorithms for QP problems beyond what is possible based on known theory. Additionally, the results illustrate a strong connection between the learned proximal metrics and active constraints at the optima, leading to an interpretation in which the predicted proximal metrics can be viewed as a form of active set prediction.

King, Ethan [BATTELLE (PACIFIC NW LAB)]↗