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

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Validation Testing for Molten Chloride Reactor Experiment Equipment Removal and Disposal Techniques

The Molten Chloride Reactor Experiment (MCRE) will be the first reactor featuring a fast-spectrum molten chloride circulating nuclear fuel system in the world. Planning for equipment removal and disposal (ERD) of MCRE has identified several technology gaps due to the unique environment of this nuclear experiment. Some of the gaps arise from the application of existing disassembly and/or sizing methods to novel material forms or in novel configurations. Others arise from unknown material behavior. This paper summarizes proposed test plans for ERD validation experiments to address these complicated or unknown equipment removal procedures. At the Waste Management Symposia in 2024, the Idaho National Laboratory (INL) MCRE ERD team presented the challenges associated with hosting multiple nuclear experiments in series with only brief transition periods between systems. Such difficulties include higher dose rates, the presence of radioisotopes infrequently encountered in reactor decommissioning and radioactive waste management, lack of intrinsic remote-operations infrastructure in the test bed, space constraints in the test bed, and contamination minimization requirements. To address these challenges, remote or semi-remote technologies are planned to be implemented in a non-hot cell environment with limited space availability. The team also discussed how a systems engineering approach is being used for conceptual development and design of equipment removal systems to address these challenges. For example, to reduce constraints for the removal of more difficult components, non-activated, noncontaminated elements are planned to be taken out first where possible. Still, there are complexities associated with the remaining components. In this work, the operational framework for MCRE ERD was reviewed for technical gaps and open questions, and test plans were drafted to address these areas. The tests plans were written for the following categories: vision systems, pipe cutting, drill/grout/filler, flush salt, and miscellaneous, with the miscellaneous group consisting of tests like techniques for removing bearings and reflector bricks. The test plans explore material, infrastructure, and staffing requirements needed for test execution. The test plans additionally focus on the evaluation of success. Determining the outcome of a test is imperative - as these explorative actions have the potential to rearrange or re-scope planned ERD activities. Success criteria identified thus far include required tool output, required area(s), debris production and mitigation, and repeatability. Test plans are an essential aspect of the systems engineering approach to MCRE ERD. They are used as the beginning steps in defining use cases for the ERD system. Performance of the validation tests is expected to begin in the summer of 2025 and will take approximately 9 to 12 months to complete. Execution of these plans will be expedited by specifying test needs ahead of time, facilitating efficient interactions with any subcontractors tasked with running the requested tests. Evaluating the outcomes of these tests will inform MCRE ERD procedures and timing and will also identify additional technical constraints for the MCRE ERD System. This upfront process optimization effort will help the project save time and resources at the end of the experiment.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2025

Geologic hydrogen: a review of resource potential, subsurface dynamics, exploration, production, transportation, and research opportunities

Hydrogen is a versatile resource with critical roles in decarbonization, industrial manufacturing, and energy integration. However, most hydrogen today is produced from fossil fuels, resulting in high emissions and energy consumption. Although low-carbon hydrogen production methods, such as steam methane reforming with carbon capture and renewable-powered electrolysis, are advancing, their high costs hinder large-scale deployment. Identifying alternative pathways for producing low-cost, low-emission hydrogen is therefore essential. Geologic hydrogen, referring to natural and stimulated hydrogen generated in the Earth's subsurface, has attracted growing attention as a potential source of sustainable, economically viable, and environmentally favorable hydrogen. This paper provides a comprehensive review of geologic hydrogen, covering its resource potential, origins, migration and trapping mechanisms, exploration techniques, production strategies, and pipeline transportation. It also identifies key knowledge gaps and proposes a roadmap for future research. The review indicates that geologic hydrogen has vast resource potential and can leverage existing subsurface technologies and geophysical exploration methods. However, major challenges persist, including uncertain hydrogen generation rates, limited understanding and control of serpentinization processes, costly transportation infrastructure, the lack of validated techno-economic analysis, and potential social and environmental issues. As the field is still in its early stages, progress will require interdisciplinary collaboration spanning geoscience, engineering, economics, environmental science, and policy and regulation.

42 ENGINEERING↗
DOE OSTI2025

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗
DOE OSTI2025

Sockeye Code Validation Against UNIST Heat Pipe - Poster - Internship 2025

Sockeye is an engineering level code being developed under the MOOSE framework for modeling heat pipes. A heat pipe is a sealed tube with a wick structure filled with a working fluid that transfers heat efficiently and passively via phase change of the working fluid. Heat applied to the evaporator end creates a pressure gradient which causes vapor to migrate to the condenser end where the vapor deposits its energy and condenses. Capillary force generated by the wick structure then draws the liquid back to the evaporator. A validation study was performed to compare the Sockeye code against data produced at the Ulsan National Institute of Standards and Technology for a slightly overfilled sodium heat pipe. The heat pipe was operated under natural convection cooling and a decreasing inactive length was observed. The experiment was modeled in Sockeye using the condenser pool model, the front non-condensable gas (NCG) model, and the mixture NCG model separately to reproduce the inactive length phenomenon. Also, a new capability was implemented in MOOSE to allow for conjugate heat transfer from the condenser based on the Churchill-Chu correlation for natural convection. The condenser pool model showed an increasing inactive length, demonstrating that the behavior was likely not caused by a pool of excess liquid. The front NCG model was able to show good agreement with the experiment, but it suffered convergence issues at the front. Finally, the mixture NCG model gave good results when the axial mesh was sufficiently refined. This work culminated in additions to the Sockeye documentation and a contribution to a journal article that will be published later. This poster is a summary of my work which I can take back to my university for presentation.

42 - ENGINEERING↗
DOE OSTI2025

Design of a High-Assay Low-Enriched Uranium Tri-Structural Isotropic Critical Experiment for Advanced Reactor Validation

High-assay low-enriched uranium (HALEU) fuel is a key component of many small modular reactor designs. Critical experiments are an important way to understand the neutronic performance of systems by obtaining nuclear data validations through measurements. Data reduce uncertainty and risk by showing that systems respond as predicted to changes such as temperature, subsequently advancing the overall technology readiness level of the materials within. Numerous critical experiments have been performed at the National Criticality Experiments Research Center (NCERC) operated by Los Alamos National Laboratory at the Nevada National Security Site since it became operational in 2011. However, the first experiment with HALEU fuel did not occur until 2024. Through extensive engineering, the experiment described in this paper was successfully designed and executed for the Comet vertical lift assembly at NCERC to perform measurements with HALEU tri-structural isotropic fuel that will assist in validation of nuclear data and computational modeling of small modular reactors for years to come.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Hawaii Solar Desalination Project

This project built the world’s largest Forward Osmosis (FO) solar thermal desalination plant at the NELHA Hawaii Ocean Science and Technology Park for a high visibility “on sun” demonstration of seawater desalination for agricultural applications. The project included re-commissioning an existing 2MW micro-dish solar thermal array and coupling it to a next-generation 500m3/day FO system. The purpose of the project was to validate FO at commercial scale; to verify that the water produced is safe for potential downstream agricultural users; to gather data on capital cost, energy consumption and operating expense for the technology; and to demonstrate that FO can be successfully coupled to low-grade thermal resources. The plant implemented advancements in FO component technology, including hot nano-filtration, polymeric heat exchangers, draw solutions, and improved FO membranes, and operated from June 2022 to September 2023 - producing 30gpm of permeate water. Thermal energy was below 30kWh/m 3 during operation, establishing a new benchmark in thermal desalination technology, with recovery rates at times exceeding 65%, well above what commercial RO systems can achieve. Combining the plant capital cost (CAPEX) and the operating expenses (OPEX) yields a Levelized Cost of Water (LCOW) that is competitive with existing carbon-intensive technologies such as RO. The ability of the plant to operate from a renewable resource paves the way toward a low-carbon desalination future using low-grade thermal resources.

14 SOLAR ENERGY↗
DOE OSTI2024

Experimental Validation of a Modular All-Electric Power Take-Off Topology for Wave Energy Converter Enabling Marine Renewable Energy Interconnection

Power electronic converters are an enabling technology for the emerging marine energy applications, such as using ocean waves to produce electricity. This paper outlines the power take-off system and its key components used in a wave energy converter offering modularity and scalability to generate power efficiently. The proposed power take-off system was implemented based on a modular multilevel converter and could be deployed to convert any alternating current electrical energy to a different alternating current for interconnection to grid or non-grid applications. Examples of widespread deployment are supplying electricity to coastal communities or producing clean drinking water. The analysis using both the simulation tests and laboratory experiments verified the design objectives and basic functionality of the developed power take-off system. An acceptable response using a field programmable gate array-based controlled laboratory testbench was achieved, complying with guidelines specified in the prevalent industry standards. Seamless operation during steady-state and transients for the studied wave energy converter was achieved as supported by the obtained results. The key findings of this work were experimentally examined under different load conditions, direct current bus voltage fluctuations, and generator speed–torque regulation. The ability of the power take-off system to generate high-power quality of the waveforms, e.g., against adhering to the IEEE 519-2022 standard for total harmonic distortion limits, is also confirmed.

Engineering↗
DOE OSTI2024

Assessment and validation of NEAMS tools for high-fidelity multiphysics transient modeling of microreactors: Application of NEAMS codes to perform multiphysics modeling analyses of micro-reactor concepts

The NEAMS Multiphysics Applications team aims at providing assessment of code useability and functionality for microreactor design and analyses, together with demonstration of their capabilities to properly capture the steady-state and time-dependent behavior of different microreactor concepts. In FY-24, significant progress was achieved in improving multi-physics models of several microreactors systems: HP-MR, GC-MR and KRUSTY. These efforts focused on solving more complex multiphysics problems enabled by enhanced tools capability, verifying and validating results obtained, providing feedback to developers for suggested improvements, and sharing these models to facilitate user training. A series of new multiphysics transients were completed on the HP-MR (using Griffin/BISON/Sockeye) with core startup transient, control drum inadvertent rotation accident, and hydrogen leakage from hydride moderator (also including SWIFT). On the GC-MR, a new full-core model was developed and analyzed through a series of new multiphysics (Griffin/BISON/SAM) transients to simulate moderator leakage (also including SWIFT), flow blockage and coolant depressurization. Additional and updated TRISO failure analyses were completed on the HP-MR unit-cell and GC-MR assembly models leveraging improved TRISO modeling capabilities. The amount of SiC failure following accidental transients at end-of-life was null. However, GC-MR assembly TRISO analysis highlighted Pd penetration rate can be problematic and may require design changes on the studied microreactor concept. The neutronics discrepancies observed on the KRUSTY model in previous years were resolved using hybrid set of Monte Carlo/Deterministic cross-sections. The multiphysics (Griffin neutronics / BISON thermal-mechanics) 15₵ insertion transient simulation displayed good agreement when comparing with experimental data. Initial modeling of the 30 ₵ reactivity insertion also displays promising results. Such close agreement provides important validation data that can be leveraged by the NEAMS program and by microreactor vendors to support licensing of their technology. Finally, important experience was gathered with the NEAMS tools leading to several user feedback shared with tools developers, especially with regards to MOOSE mesh generator and Griffin. This project led to many publications demonstrating modeling capabilities, and to three models shared on the Virtual Test Bed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Bench-scale Development of a Transformational Graphene Oxide-based Membrane Process for Post-combustion CO 2 Capture

Graphene-based materials, such as graphene and graphene oxide (GO), have been considered as next-generation membrane materials. GTI Energy and The State University of New York at Buffalo (UB) have been developing a transformational GO-based membrane process (designated as GO2) that integrates a high CO 2 /N 2 selectivity membrane (GO-1) and a high CO 2 flux membrane (GO-2) for post-combustion CO 2 capture. An innovative membrane structure, consisting of GO nanochannels intercalated by single-walled carbon nanotube (SWCNT), was developed. The membrane prepared on hollow fiber substrate showed CO 2 permeance as high as 1,300 GPU with CO 2 /N 2 selectivity >200. The membranes were successfully scaled up to effective area of 50-100 cm 2 . The 50-100 cm 2 membranes showed CO 2 /N 2 selectivity ≥200 and CO 2 permeance ≥1,000 GPU for the GO-1 type, and CO 2 /N 2 selectivity ≥20 and CO 2 permeance ≥2,500 GPU for the GO-2 type. The CO 2 capture performance of the GO-based membranes was tested using a simulated flue gas. The testing results indicate that the GO-based membranes are stable in the presence of flue gas contaminants. The GO-based membranes were then further scaled up to a surface area of 1,000 cm 2 . Good stability was achieved during an integrated testing with GO-1 and GO-2 membranes using simulated flue gas. A bench-scale system was designed, constructed, and tested at the National Carbon Capture Center (NCCC). Good stability was achieved during testing of a single-stage process with >10 shutdowns/startups at NCCC. During the integrated testing, the membranes showed good stability at 50°C and 57°C. 70-90% CO 2 removal efficiencies and ≥95% CO 2 purity were validated during the steady state operation at NCCC. Techno-economic analysis indicates the GO2 membrane-based process technology provides a reduction in both the levelized cost of electricity (LCOE) and cost of capture when compared to the reference B12B case presented in the Cost and Performance Baseline for Fossil Energy Plants Volume 1: Bituminous Coal and Natural Gas to Electricity study prepared by the National Energy Technology Laboratory (NETL), before considering any system optimization or improvement opportunities. The benefits are primarily driven by a reduction in the equipment costs of the CO 2 capture process vs. the solvent-based reference process in NETL Case B12B as well as a decrease in the base plant size.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Final Technical Report)

Collision of birds and bats with wind turbines is a conservation concern for both land-based and offshore wind projects. The fatality rates of birds and bats at land-based turbines are well documented. The measurement strategies on land focus on finding carcasses following collision, estimating the number of carcasses missed through searcher efficiency, carcass persistence trials and carcass fall distributions, and modeling statistically robust fatality rates. Few technologies have been developed to monitor offshore bird and bat collisions, and many that have been developed focused on detecting collisions with large birds. The few studies that have attempted to document collisions at offshore turbines do not account for smaller bodied animals or for collisions that might be missed, which prevents the calculation of statistically robust fatality rates. The overall goal of this report, A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Project), was to develop an effective multi-sensor system for quantifying bird and bat collision rates, specifically for offshore wind facilities. The Project goal and resulting automated collision detection system was achieved through two major technological advancements: 1) refining The Netherlands Organisation for Applied Scientific Research’s (TNO’s) existing WT-Bird® vibration sensing system, that had successfully detected large bird collisions during daytime, to allow for improved detection of smaller birds and bats during both daytime and nighttime hours and 2) improving image processing systems and developing and integrating machine learning algorithms to automatically detect and classify small and large bird and bat collisions with offshore turbines. This final technical report (FTR) summarizes Methods , Results , Conclusions , and Lessons Learned during each of the five Tasks identified for this research and development effort. This FTR includes summaries of the following: Task 1. Initial Engineering Tests to Improve WT-Bird® Task 2. Installation of WT‐Bird® on a Utility-scale Turbine at the National Wind Technology Center – National Renewable Energy Laboratory Task 3. Field Tests and Refinement of the Object Detection System Task 4. Validation of WT-Bird® on a Land-based Turbine Task 5. Preparation for the Implementation of WT-Bird® on an Offshore Turbine. This research and development effort documented successful improvement of the WT Bird® collision detection system to detect small birds and bats, and WT-Bird® is the first collision detection system to validate results compared to land-based post-construction monitoring. The collision trials provide estimates of missed targets that can be used to estimate fatality rates, a significant improvement relative to other offshore collision monitoring systems. Advances were made in developing an edge-processing solution to reduce data storage requirements, which is important if the system is deployed for long periods of time at offshore turbines. The improved WT-Bird® system also provides an important option for wind operators on land or offshore who need to document specific details about when collisions occur, particularly efforts to further research on bat impact minimization, or when standard fatality searches are impractical (e.g. offshore) or inadequate (e.g. challenging locations on land).

17 WIND ENERGY↗
DOE OSTI2024

2022 Small Turbine Certification Awardee: Eocycle America Corporation

Eocycle's Competitiveness Improvement Project (CIP) award will fund certification testing of the company's EOX S-16 25-kW turbine to make sure it meets UL electrical safety standards. In addition to validating the turbine's reliability and anticipated reduced maintenance requirements, UL certification will also boost consumer confidence in the technology, with the potential to increase the market for the entire small-wind industry.

Competitiveness Improvement Project↗
DOE OSTI2024

HTGR Validation: NEUP Survey and Database - Data Reporting Standard for HTGR Thermal-Fluid Experiments

Since 2009, the U.S. Department of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University Program (NEUP) has been at the forefront of nuclear research, specifically concentrating on advancing high-temperature gas-cooled reactor (HTGR) technologies. By Fiscal Year 2024, NEUP has authorized 36 projects dedicated to HTGR research, each contributing significantly to the enhancement of our understanding of this technology. The outcomes of these diverse projects have been disseminated through final NEUP reports, peer-reviewed journal articles, and presentations at academic conferences, forming a comprehensive tapestry of knowledge. Despite the substantial value of these findings, their dissemination has been fragmented, posing challenges for accessibility to researchers and policymakers and leading to underutilization of DOE investments. Recognizing this critical gap and its potential consequences for the future of nuclear research, the Advanced Reactor Technologies (ART) Gas-Cooled Reactor (GCR) program conducted an extensive survey of completed and ongoing HTGR NEUP projects. This survey enabled the compilation of crucial data, resulting in the development of a specialized public-access database tailored for computational fluid dynamics and system code validation, specifically designed for HTGR applications. However, the data collection process revealed a significant challenge in central data organization due to individual researchers from different institutes employing varying logics and preferences for recording and documenting experimental data. Consequently, an urgent need has been identified to establish a standardized reporting format for HTGR experimental projects. Addressing this issue is essential for enhancing collaboration, maximizing the impact of DOE investments, and ensuring the seamless advancement of HTGR technologies in nuclear research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

ARM Radiosondes for SNPP/JPSS Validation Field Campaign Report

This field campaign extension has been a coordinated effort involving the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility, the University of Wisconsin at Madison, and the Joint Polar Satellite System (JPSS) project to validate NOAA Unique Combined Atmospheric Processing System (NUCAPS) temperature and moisture sounding products from the Cross-track Infrared Sounder (CrIS) and the Advanced Technology Microwave Sounder (ATMS) instruments on board the NOAA-20 and NOAA-21 satellite platforms. In this arrangement, funding for radiosondes and balloons was provided by the JPSS project to ARM. These radiosondes were launched coincident with NOAA-20 and NOAA-21 satellite overpasses at the ARM field sites at Eastern North Atlantic (ENA), North Slope Alaska (NSA), and Southern Great Plains (SGP). Combined with other ARM data, an assessment of the radiosonde data quality was performed and post-processing corrections applied. The dedicated radiosondes were integrated into the NOAA Products Validation System (NPROVS+), which collocated the radiosondes with satellite products (NOAA, National Aeronautics and Space Administration [NASA], European Organisation for the Exploitation of Meteorological Satellites [EUMETSAT], Geostationary Operational Environmental Satellite [GOES], Constellation Observing System for Meteorology, Ionosphere, and Climate [COSMIC]) and numerical weather prediction (NWP) forecasts for use in product assessment and algorithm development. This work is a part of the NOAA-20 and NOAA-21 satellite retrieval validation efforts and provides critical accuracy assessments of the temperature and water vapor soundings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Turbo‐charging crop improvement: harnessing multiplex editing for polygenic trait engineering and beyond

Multiplex CRISPR editing has emerged as a transformative platform for plant genome engineering, enabling the simultaneous targeting of multiple genes, regulatory elements, or chromosomal regions. This approach is effective for dissecting gene family functions, addressing genetic redundancy, engineering polygenic traits, and accelerating trait stacking and de novo domestication. Its applications now extend beyond standard gene knockouts to include epigenetic and transcriptional regulation, chromosomal engineering, and transgene‐free editing. These capabilities are advancing crop improvement not only in annual species but also in more complex systems such as polyploids, undomesticated wild relatives, and species with long generation times. At the same time, multiplex editing presents technical challenges, including complex construct design and the need for robust, scalable mutation detection. We discuss current toolkits and recent innovations in vector architecture, such as promoter and scaffold engineering, that streamline workflows and enhance editing efficiency. High‐throughput sequencing technologies, including long‐read platforms, are improving the resolution of complex editing outcomes such as structural rearrangements—often missed by standard genotyping—when targeting repetitive or tandemly spaced loci. To fully realize the potential of multiplex genome engineering, there is growing demand for user‐friendly, synthetic biology‐compatible, and scalable computational workflows for gRNA design, construct assembly, and mutation analysis. Experimentally validated inducible or tissue‐specific promoters are also highly desirable for achieving spatiotemporal control. As these tools continue to evolve, multiplex CRISPR editing is poised to become a foundational technology of next‐generation crop improvement to address challenges in agriculture, sustainability, and climate resilience.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Performance Results from DOE Cold Climate Heat Pump Challenge Field Validation

Space conditioning and water heating consume over 40% of the nation’s primary energy use and represent a significant component of many homeowners’ monthly energy bill. However, in cold climates, performance of heat pumps has traditionally suffered as the units have been unable to efficiently transfer heat from colder outdoor air temperatures to warm the interior space of homes. Optimizing heat pumps for cold climates (5 °F and below) requires coordinated effort to ensure heat pump technologies can be enjoyed by Americans living in these regions. The DOE Cold Climate Heat Pump (CCHP) Challenge sought to address this challenge by partnering with industry to develop, test, and validate the performance of new, highly efficient heat pumps in real homes. The Challenge, launched in 2021, brought together leading heating, ventilation, and air conditioning (HVAC) manufacturers to develop prototype units optimized for performance at cold climates. This report summarizes results from the field validation that occurred 2022-2024.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Staged Z-Pinch Modeling with Hydra and Chicago Codes (CRADA Final Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC (“Contractor”), as manager and operator of Lawrence Livermore National Laboratory (“LLNL”) and Magneto Inertial Fusion Technologies, Inc. ("MIFTI" or "Participant"), to develop staged Z-pinch (SZP) modeling with HYDRA and CHICAGO codes. The contractor performed numerical simulations of the SZP to reproduce and validate Participant’s MACH2 simulations. Contractor used the state-of-the-art, radiation-magneto-hydrodynamic code HYDRA, as well as the hybrid particle-in-cell code CHICAGO. This work helped assess the physical and numerical uncertainties associated with the simulations and the overall fusion scheme. HYDRA is a well-established and validated code. This work has helped to independently assess the SZP concept to give confidence to the Participant and to the broader fusion community.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2025

Toward a sustainable circular economy of multilayer plastic films: Life cycle and techno-economic assessment with a focus on end-of-life treatment and multiple recovery cycles

This study presents a life cycle assessment (LCA) and techno-economic analysis (TEA) of end-of-life technologies for treating polyethylene–polyamide barrier film waste, focusing on quality degradation across recovery cycles. Novel treatment methods are experimentally validated, while others are drawn from literature and industry consultations. A displacement approach, assuming no quality loss, is first applied. Results show that solvent-based recycling via the solvent-targeted recovery and precipitation (STRAP) process outperforms alternatives across environmental indicators, reducing global warming potential (GWP) by 40% compared to landfilling. Incineration performs worst in most categories, particularly eutrophication (80% higher than landfilling), due to nitrogen emissions. Experimentally validated downcycling (pelletizing) proves more economically viable. The assumption of infinite recoverability is overly optimistic. To address this, we propose a mathematical framework accounting for a finite number of recovery cycles. This refined model shows reduced GWP and cost savings for solvent recovery, making its benefits less pronounced than initially estimated. Sensitivity and uncertainty analyses reveal strong dependence on recovered material quality and solvent recovery efficiency, underscoring the need for optimized process design. Finally, hotspot analysis identifies greenhouse gas emissions from the polyamide supply chain as the dominant GWP contributor. In conclusion, the results underscore potential trade-offs across pathways and show that solvent-based recovery’s sustainability depends heavily on process conditions.

36 MATERIALS SCIENCE↗