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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

CHARACTERIZING AND CONTROLLING RECOVERY AND RECRYSTALLIZATION IN NIOBIUM FOR IMPROVED SRF CAVITY PERFORMANCE

Crystal defects, such as dislocations and low-angle boundaries, provide sources of magnetic flux trapping in the Nb materials used for superconducting radio frequency (SRF) resonating cavities. Improving the performance of SRF cavities, as measured through the quality factor, requires reducing these defects. SRF cavity production involves deformation processing, such as rolling and forming, and strategic annealing heat treatments. The resulting microstructures can be recovered, recrystallized, or both. Because recovery leaves many defects that can trap flux, recrystallization should improve cavity performance. Thus, processing schedules that produce complete recrystallization without excessive grain growth need to be designed. Solutions to this problem require understanding physical metallurgy and differentiating between recovered and recrystallized regions of microstructure. Backscattered electron microscopy techniques are applied to this end. We demonstrate that the conditions required to produce fully recrystallized microstructures depend on Nb impurity content, suggesting that processing schedules may need to be adjusted by material heat or lot. We also demonstrate that processing can be used to control growth of recrystallized grains to maintain mechanical strength in fully recrystallized materials. Forming cavities from cold-rolled Nb sheet material may provide strategic new routes to obtain microstructures that improve SRF cavity performance.

Taleff, E. [The University of Texas at Austin]↗
DOE OSTI2023

How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture

Decarbonisation from a variety of industrial and power emission sectors highlights a marked need for capture technologies that can be optimized for different CO 2 sources and integrated into an equally diverse range of applications of captured CO 2 as a feedstock. Some capture technologies are already operated at an industrial scale but may not be optimal for all required applications. Advanced tailored sorbent-based technologies allow flexible operation and reduced costs as they offer higher capture capacities and significantly lower energy penalties than the state-of-the-art systems. To accelerate the discovery, development, and deployment of novel advanced materials, it is critically important that efforts between experimentalists, theoreticians, and process engineers are coordinated. The PrISMa project addresses this challenge by integrating materials design with process design and environmental considerations to allow for tailor-making carbon capture solutions optimally tuned for local sources and sinks. In this article, we highlight some of the recent results obtained with the PrISMa platform.

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

Lead Adsorption and Desorption at the Barite (001) Surface in the Presence of EDTA

Scaling minerals, such as barite, can cause detrimental consequences for oil/gas pipelines and water systems, but their formation can be inhibited by organic chelators such as ethylenediaminetetraacetic acid (EDTA). Here, we resolve how EDTA affects sorption and desorption of Pb at the barite (001) surface using a combination of X-ray scattering and microscopy measurements. In the presence of EDTA, Pb incorporated in the topmost part of the barite surface and adsorbed as inner-sphere complexes on the surface. In barite saturated solutions containing [Pb] ≥ 100 μM, overgrowth films grew along step edges. These films were exclusively monolayer thick, indicating that their growth was a self-limiting process. Approximately half of the Pb was removed after 14.5 h reaction with a Pb-free EDTA solution where most of the desorption occurred to adsorbed Pb rather than incorporated Pb. Dissolution proceeded primarily via step retreat and etch pit formation in EDTA, but in deionized water, the secondary phase was quickly removed within 3 min. Together these results suggest EDTA binds to both the surface and Pb in solution, which limits Pb sorption. However, EDTA binding to the surface also inhibits removal of the secondary phase that formed at higher Pb concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A pilot-process for calcium hydroxide production from iron slag by low-temperature precipitation

The production of Ca(OH) 2 via thermal decomposition of limestone is an energy intensive process resulting in significant CO 2 emissions. However, if produced in a manner that obviates the need for the thermal decomposition of limestone, Ca(OH) 2 could be a “CO 2 -negative” material. Herein, we design and demonstrate the operation of a continuous, low-temperature (< 100 °C), aqueous-phase pilot-process to produce Ca(OH) 2 using calcium extracted from alkaline industrial wastes. The three-step process encompasses unit operations including: (i) calcium leaching from basic oxygen furnace BOF slag, (ii) leachate concentration by reverse osmosis (RO), and (iii) Ca(OH) 2 precipitation by temperature swing. Here this process presents several advantages compared to the traditional route. First, it advances the recycling of waste from the steel industry. Second, it operates significantly below the temperature used in conventional lime production (900 °C) as it bypasses limestone calcination, responsible for ~65% of the CO 2 emissions from the current process. Thus, the new process has a lower CO 2 footprint and enables the use of industrial waste heat. The mass and energy balances were quantified to reveal that increasing the calcium concentration of the feed solution and the precipitation temperature, decrease the energy demands of the RO step, thereby reducing the process’s overall CO 2 footprint. The pilot system operated continuously and achieved a production rate of nearly 1 kg per day of Ca(OH) 2 with a purity greater than 95 wt%. The average particle size of the precipitates depended on the residence time in the precipitation reactor, demonstrating an ability to produce size-controlled particulates. Importantly, the process achieved full water recirculation/reutilization level indicative of a low-consumable water demand. The outcomes offer new insights and understanding relevant to developing and upscaling low-CO 2 processes for cement, lime, and portlandite.

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

Retrospective on Recent DOE-Funded Studies Concerning the Extraction of Rare Earth Elements & Lithium from Geothermal Brines (Final Report)

Rare earth elements (REE) and lithium are non-toxic metals that are considered critical materials due to their use in electronics, magnets, batteries, and a wide variety of industrial processes important for the economy and military preparedness. Demand for REE and lithium is increasing and these critical materials are imported, so identifying and exploiting domestic sources of REE and lithium is a national priority. The U.S. Department of Energy (DOE) Geothermal Technologies Office (GTO) has been in the forefront of sponsoring research investigating the potential recovery of REE, lithium, and other critical minerals from geothermal brines. It has been proposed that the future of geothermal energy should include “hybrid systems” that combine electricity generation with other revenue-generating activities, such as recovery of valuable and critical minerals, including REE and lithium. Two recent GTO funding opportunities have focused on the recovery of REE and other valuable minerals from geothermal brines. The research supported by the GTO’s mineral recovery program is focused on three areas: resource characterization, technology for the extraction of REE, and technology for the extraction of lithium (Tables 1 and 2). This report is a retrospective study examining the outcome of GTO’s two recent mineral recovery programs (DE-FOA-0001016 in FY 2014 and DE-FOA-0001376 in FY 2016). In this report, the knowledge, technology, and techniques that were developed by researchers funded by GTO are summarized and discussed. Four projects were funded to assess the concentrations and amounts of REE found in geothermal brines and oil field produced waters. The GTO-funded studies compiled publically available data on REE concentrations from brines and produced water from all over the USA. In addition, new samples were collected and characterized from major geothermal and hydrocarbon basins in the Western USA. The studies examined the relationship between lithology and REE concentrations and developed models examining the influence of geology on REE concentrations in produced brines. It was determined that REE are frequently found at higher concentrations in oil field produced water than geothermal brines, but that some geothermal areas had significant REE resources. Significant reservoirs of REE were identified in the Western USA. In some cases, concentrations of REE were more than 1000 times the concentrations found in seawater. Collectively, these studies represent a comprehensive picture of REE resources associated with geothermal and hydrocarbon systems in the USA. The studies did not examine lithium resources, but in some cases, lithium concentration data was collected. Data from these studies are housed in the Geothermal Data Repository (GDR) and represent a significant information resource and it is recommended that these data be further analyzed in a future study. Eight projects were funded to develop new technology for REE extraction from geothermal fluids. These projects investigated sorption as an approach for removal and recovery of REE from geothermal brines. The projects investigated cutting-edge technology for selective sorption of ions from complex solutions, including the application of metal-organic frameworks and biosorbent proteins. The REE sorption studies tested different combinations of metal-binding ligands and solid supports. The most promising metal-binding ligands for REE included phosphonic acid, thiol, and carboxylic acid functional groups. Ligands were attached or incorporated into a wide variety of solid supports. In most cases, attachment was via covalent bonding to organic resins, polymers, or silica-based supports. Most of the REE projects were conducted at a low technology readiness level (TRL) and showed promise, but direct comparison between technologies was not possible based on the available information. It is recommended that testing and reporting be standardized to the extent possible to facilitate comparisons between technologies. Two projects were directed at novel lithium extraction technology. Both projects investigated the use of inorganic sorbents, including manganese oxides. One study also examined the use of metal- ion imprinted polymers as selective ion-exchange resins for the separation of lithium and manganese from brines. Both approaches showed promise for the selective extraction of lithium from brines, including potentially geothermal brines. Results from these GTO studies indicated that selective REE and lithium extraction is possible, but interference from co-occurring solutes, such as calcium, magnesium, or heavy metals, will interfere with process efficiency and negatively impact process economics. Techno-economic analysis conducted as part of the resource and technology studies suggest extraction of REE from geothermal brines is unlikely to be economically viable, especially since non-geothermal produced waters frequently have higher REE concentrations. It is recommended that benchmarks for techno-economic analysis be established to the extent possible for future studies, to facilitate direct comparison of various technologies. Based on the collective results of this program, it appears that hybrid geothermal power would benefit more from recovery of lithium and other metals, rather than REE. It is recommended that future studies be conducted at a higher- TRL and that sorbents be tested against actual geothermal fluid samples. Prior higher-TRL efforts to extract metals from geothermal brines should be further evaluated for lessons learned.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultra-high efficient lithium recovery via terephthalic acid from spent lithium-ion batteries

The recovery of lithium from spent lithium-ion batteries (LIBs) is a critical step in advancing sustainability within the battery industry. Traditional lithium extraction methods from end-of-life LIBs predominantly rely on chemical leaching techniques. However, these methods often involve the excessive use of acids, leading to substantial environmental concerns. Additionally, their non-selective nature can compromise the purity of the recovered lithium salt. To achieve battery-grade purity, further purification and recovery processes are necessary. In this study, we introduce a universal and eco-friendly process for lithium recovery, employing terephthalic acid to selectively extract lithium prior to the recycling of other valuable metals. This innovative method achieves lithium recovery rates exceeding 98.53% from layered oxide cathodes and 98.53% from lithium iron phosphate cathodes, delivering an exceptional purity level of 99.95%. By demonstrating applicability across a variety of cathode materials, this approach establishes a universal, sustainable and efficient solution for LIB recycling. The high-purity lithium extraction enabled by this process supports the comprehensive utilization of valuable resources, contributing significantly to the development of a circular economy for battery materials.

Hou, Jiahui [Worcester Polytechnic Institute, MA (↗
DOE OSTI2024

Development of an L-Edge X-ray Absorbance Spectrometer for Monitoring Dissolver Solutions in H-Canyon

Savannah River National Laboratory has developed a monitor to measure plutonium and uranium concentrations in solutions of dissolved nuclear fuel. The monitor will be installed in the sample aisle location for the 6.3D Dissolver in the Savannah River Site’s H-Canyon and used in support of the electrolytic dissolution such as Fast Critical Assembly fuel. The monitor is based on the atomic absorbance of x-rays. Elements are differentiated by the appearance of absorbance features at specific energies of the x-ray spectrum that correspond to L-edge transitions of inner core electrons. Hence, the technique is called L-Edge X-Ray Absorbance Spectroscopy (L-XRAS). The technique is suitable for nuclear fuel processing due to its relative insensitivity to other components of the dissolver solution, such as nitric acid, transition metals (Fe, Cr, Ni, Mn) such as those from stainless steel, particulates, and catalysts and additives. The instrumentation consists of a commercially available x-ray source and detector, a sample cell designed to interface with the airlift sampler associated with H-Canyon Tank 6.3D, and a stainless steel enclosure. SRNL wrote instrument control software and developed chemometric models to interpret x-ray intensity spectra and estimate analyte concentrations and uncertainties in real time.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Restorable Neutralization of Poly(acrylic acid) Binders toward Balanced Processing Properties and Cycling Performance for Silicon Anodes in Lithium-Ion Batteries

Neutralization of poly(acrylic acid) (PAA)-based binders using lithium hydroxide is a common strategy for fabricating silicon anode laminates, which improves rheological properties of slurries toward high-quality electrode laminates. However, the significantly increased basicity causes degradation of Si particles while the irreversible conversion of carboxylic acid groups to lithium carboxylates undermines the binding strength, collectively leading to adverse cycling performance of the fabricated Si anodes. Herein, a novel neutralization process for PAA binders is developed. A weak base, ammonia (NH 3 ), was discovered as a neutralizing agent that still promotes rheological response of binder solutions but results in a reduced pH increase. Interestingly, the resulting ammonium carboxylate groups may cleave during the drying process to restore the neutralized PAA (PAA-NH 3 ) binders to their pristine states. The best-performing composition of 50% neutralization (PAA-50%NH 3 ) provides comparable rheological response as a PAA-Li binder as well as much improved cycling performance. Additionally, the half-cells using the PAA-50%NH 3 binder can deliver 60% capacity retention over 100 cycles at C/3 rate, affording a 23.8% increase compared to PAA-Li half-cells. This restorable neutralization process of PAA binders represents an innovative strategy of mitigating issues from slurry processing of Si particles to achieve concurrent improvements in high-quality lamination and cycling performance.

25 ENERGY STORAGE↗
DOE OSTI2022

CRISPR–Cas9 bends and twists DNA to read its sequence

In bacterial defense and genome editing applications, the CRISPR-associated protein Cas9 searches millions of DNA base pairs to locate a 20-nucleotide, guide RNA-complementary target sequence that abuts a protospacer-adjacent motif (PAM). Target capture requires Cas9 to unwind DNA at candidate sequences using an unknown ATP-independent mechanism. Here we show that Cas9 sharply bends and undertwists DNA on PAM binding, thereby flipping DNA nucleotides out of the duplex and toward the guide RNA for sequence interrogation. Cryogenic-electron microscopy (cryo-EM) structures of Cas9–RNA–DNA complexes trapped at different states of the interrogation pathway, together with solution conformational probing, reveal that global protein rearrangement accompanies formation of an unstacked DNA hinge. Bend-induced base flipping explains how Cas9 ‘reads’ snippets of DNA to locate target sites within a vast excess of nontarget DNA, a process crucial to both bacterial antiviral immunity and genome editing. This mechanism establishes a physical solution to the problem of complementarity-guided DNA search and shows how interrogation speed and local DNA geometry may influence genome editing efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Environmental impact of solution pH on the formation and migration of iron colloids in deep subsurface energy systems

Deep subsurface stimulation processes often promote fluid-rock interactions that can lead to the formation of small colloidal particles that are suspected to migrate through the rock matrix, partially or fully clog pores and microfractures, and promote the mobilization of contaminants. Thus, the goal of this work is to understand the geochemical changes of the host rock in response to reservoir stimulation that promote the formation and migration of colloids. Two different carbonate-rich shales were exposed to different solution pHs (pH = 2 and 7). In this study, iron and other mineral transformations at the shale-fluid interface were first characterized by synchrotron-based XRF mapping. Then, colloids that were able to migrate from the shale into the bulk fluid were characterized by synchrotron-based extended X-ray absorption structure (EXAFS), scanning electron microscopy (SEM), and single-particle inductively coupled plasma time-of-flight mass spectrometry (sp-icpTOF-MS). When exposed to the pH = 2 solution, extensive mineral dissolution and secondary precipitation was observed; iron-(oxyhydr)oxide colloids colocated with silicates were observed by SEM at the fluid-shale interfaces, and the mobilization of chromium and nickel with these iron colloids into the bulk fluid was detected by sp-icpTOF-MS. Iron EXAFS spectra of the solution at the shale-fluid interface suggests the rapid (within minutes) formation of ferrihydrite-like nanoparticles. Thus, we demonstrate that the pH neutralization promotes the mobilization of existing silicate minerals and the rapid formation of new iron colloids. These Fe colloids have the potential to migrate through the shale matrix and mobilize other heavy metals (such as Cr and Ni, in this study) and impacting groundwater quality, as well produced waters from these hydraulic fracturing operations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High performance porous Si anode enabled by an organic-solvent assisted etching process

Silicon (Si) is a promising anode for the next generation of lithium-ion batteries, but its large volume changes (~300 %) during cycling hindered its practical applications. One method to improve its stability is to etch micron sized Si/SiO 2 particles to form porous Si (p-Si) and accommodate volume changes internally. However, the conventional HF etching method generates excess gas/heat and is difficult to scale up. Herein, we developed an organic-solvent-assisted HF etching process (O-HF) using a mixture of benzene and saturated HF aqueous solution. The organic solvent can be preferentially absorbed on the surface of Si/SiO 2 powder so etching rate of SiO 2 can be controlled to avoid rapid gas/heat generation. This method can also prevent over-etching of Si by minimizing direct contact/react between water and newly exposed Si. Si||NMC622 cells using carbon coated p-Si particles prepared by optimized O-HF etching process demonstrate a capacity retention of 82.0 % after 500 cycles, which is much better than those prepared by conventional HF etching (73.7 %). The thickness of Si anode increases only ~10 % during the initial lithiation, which is comparable with those of graphite anode. In conclusion, the O-HF etching strategy developed in this work can also be applied to the etching of a broad range of materials.

HF etching↗
DOE OSTI2025

Creating Apptainer Workflows with Docker-Compose-like Utilities

Creating Apptainer Workflows with Docker-Compose-like Utilities In this presentation, I will explore the utilization of a tool called process-compose, inspired by docker-compose, to create Apptainer-based services. This approach allows for easy deployment and management of fully containerized applications on High Performance Computing (HPC) systems without requiring elevated privileges. Benefits to the Ecosystem: By incorporating process-compose and Apptainer, I aim to address several key challenges in the HPC ecosystem: Simplified Workflow Management: Process-compose provides a user-friendly interface for defining and managing complex containerized application services, reducing the setup time and lowering the barrier to entry for new users. Enhanced Portability: Apptainer ensures that containerized applications can run consistently across different HPC environments, promoting greater portability and reducing compatibility issues. Process-compose is also a single binary that does not need to be installed by admin level users. Community Driven Solutions: This approach aligns with the goals of the High Performance Software Foundation (HPSF) to advance community-driven solutions. By sharing our experiences and insights, I hope to foster collaboration and innovation within the HPC community. Increased Productivity: The combination of process-compose and Apptainer streamlines the serve deployment process, allowing researchers and developers to focus more on their scientific work rather than the intricacies of system or service administration. Through this presentation, attendees will gain valuable insights into the practical implementation of containerized workflows on HPC systems, learn about the benefits of using process-compose and Apptainer, and understand how these tools can contribute to a more efficient HPC ecosystem.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Biopolymer Concrete

Cement production for concrete has been responsible for ~7–8% of global greenhouse gas (GHG) emissions, and nearly equally contribution for steel production processes (EPA, 2020). In order to achieve carbon neutrality by 2050, a novel solution has to be investigated. This project aims to develop fundamental mechanistic understanding and experimental characterization to create a 3D printable biopolymer concrete using plant-based polyurethane as an innovative and sustainable alternative for Portland cement concrete, with significantly low carbon footprint. Future construction will utilize the advances in digital additive manufacturing (3D printing) to produce optimal geometries with a minimum waste of materials. Understanding the polymerization process, factors impacting the composite rheology, and the structural behavior of this biopolymer concrete will enable us to engineer the next generation of concrete structures with low carbon footprint. This project aims to improve the nation’s ability to control Greenhouse Gas emission neutrality for the set goal of 2050 via introducing a structurally viable bio-based polymer concrete.

42 ENGINEERING↗
DOE OSTI2023

(U) MIT Capstone Project Assignment 2: Proposed System Design

“First Production Unit (FPU) in 5”: The National Nuclear Security Administration (NNSA) and upper management at Lawrence Livermore National Lab (LLNL) have set a long-term goal of decreasing the development cycle of new systems to five years or less. The driver is to be able to respond to emerging situations which require new capabilities more quickly. There are numerous approaches to solve the problem, and any single improvement is likely insufficient. We analyzed a variety of possible solutions at varying levels of specificity as shown in Figure 1. We chose to focus our scope on the optimization of existing documentation processes because it is the least likely to add additional risk and can be accomplished with lower investment than other potential solutions.

42 ENGINEERING↗
DOE OSTI2020

Modeling of thermal pressurization in tight claystone using sequential THM coupling: Benchmarking and validation against in-situ heating experiments in COx claystone

We apply thermoporoelasticity and a sequentially coupling technique for modeling thermally-driven coupled Thermo-Hydro-Mechanical (THM) processes in tight claystone. A THM benchmark case with a corresponding analytic solution for thermoporoelasticity under a constant heat loading verifies the model. Thereafter, two in situ heating experiments are simulated for model validation: a smaller-scale heating experiment (TED experiment) and a larger-scale experiment (ALC experiment) in Callovo-Oxfordian (COx) claystone at the Meuse/Haute-Marne underground research laboratory in France. The model exhibits good performance to match the observed temperature and pore pressure evolution for the smaller-scale TED experiment. For the larger-scale ALC experiment, general trends of thermal-pressurization are captured in the modeling, but pressure is underestimated at some monitoring points during cool-down. This indicates that the THM response in the field may be affected by the variability of rock's properties or irreversible or time-dependent mechanical processes that are not included in the current thermoporoelastic model. The main contributions of this work are as follows: (1) we verify and validate the numerical simulator, TOUGH-FLAC, to be a valuable coupled THM modeling tool; (2) prove that the laboratory determined material parameters can be used as reference values for upscaling experiments. However, to better identify and quantify THM processes with modeling of in situ tests, more emphasize should be dedicated to obtaining high-quality mechanical deformation data.

58 GEOSCIENCES↗
DOE OSTI2021

Levenberg–Marquardt multi-classification using hinge loss function

Incorporating higher-order optimization functions, such as Levenberg-Marquardt (LM) have revealed better generalizable solutions for deep learning problems. However, these higher-order optimization functions suffer from very large processing time and training complexity especially as training datasets become large, such as in multi-view classification problems, where finding global optima is a very costly problem. To solve this issue, we develop a solution for LM-enabled classification with, to the best of knowledge first-time implementation of hinge loss, for multiview classification. Hinge loss allows the neural network to converge faster and perform better than other loss functions such as logistic or square loss rates. Here we prove our method by experimenting with various multiclass classification challenges of varying complexity and training data size. The empirical results show the training time and accuracy rates achieved, highlighting how our method outperforms in all cases, especially when training time is limited. Our paper presents important results in the relationship between optimization and loss functions and how these can impact deep learning problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Time dependent supervisory control update with FARM using rolling window

This report describes improvements to the Feasible Actuator Range Modifier (FARM) component of the RAVEN-based HYBRID framework for analysis of Integrated Energy Systems (IES). FARM supports the HERON plug-in that solves the power dispatch problem. The solution to the dispatch problem involves economically optimal dispatches that satisfy limits on production variables and their rates of variation (explicit constraints) as well as process variables tied to the service life of equipment (implicit constraints). FARM serves to validate or confirm that a HERON solution for explicit constraints also satisfies the implicit constraints. FARM-alpha was released by Argonne National Laboratory in January 2021 followed by FARM-Beta in January 2022 with the latter providing increased flexibility for the user. In this report, FARM-Gamma, the latest version of the code, is described. The major improvement is the implementation of a system identification algorithm based on the Dynamic Mode Decomposition with Control (DMDc) coupled with a “Rolling Window” scheme that allows obtaining linear time-varying state-space models. This feature equips FARM with the most accurate approximation of system dynamics, and it relieves the user from the burden of performing an exhaustive off-line characterization of the dynamics. FARM-Gamma capabilities are assessed by solving the power dispatch problem for a representative IES unit. The simulation times corresponding to the different releases are estimated and compared. These values capture the increasing computational burden of the successively higher fidelity state-space models adopted by FARM-Alpha, FARM-Beta and FARM-Gamma. The code implementation provides significant flexibility, i.e., the user can always select the most suitable version of FARM according to the problem to be solved and the available computational resources. It is anticipated that FARM will play a role in addressing several future IES applications. We outline how it can support the coordinated management and safe operation of a nuclear plant coupled to industrial processes to produce hydrogen and synfuels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Mechanistic Transformation of CuI Nanoparticles Into Oxidation‐Resistant 2D Copper Nanoplates

Unconventional phase transformations reveal new crystallization mechanisms, yet direct observation of such pathways during nanoscale solution-phase synthesis remains challenging. This study uncovers an atypical growth process in which thermodynamically stable CuI nanoparticles (NPs) transform into high-energy 2D Cu plates. Using a combination of in situ transmission electron microscopy, ex situ structural analysis, and density functional theory calculations shows that the formation of structural defects induced by hexadecylamine and chloride ions facilitates the transformation by promoting surface iodine vacancies. The resulting Cu{111} nanoplates, with ultrathin thicknesses (≈4 nm) and exceptionally high aspect ratios (≈450), display enhanced oxidation resistance and long-term stability under ambient conditions. This resistance is attributed to the close-packed {111} facets, which suppress chemical oxidation even after extended exposure to air over 100 days. These findings provide new insights into non-classical crystallization pathways in metal nanomaterials and suggest a versatile approach for preparing oxidation-resistant, structurally defined Cu nanostructures.

36 MATERIALS SCIENCE↗