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At least 1,171 records · Page 65

Recent Advances in the Use of Ionic Liquids and Deep Eutectic Solvents for Lignocellulosic Biorefineries and Biobased Chemical and Material Production

Biorefineries, which process biomass feedstocks into valuable (bio)products, aim to replace fossil fuel-based refineries to produce energy and chemicals, reducing environmental and health hazards, including climate change, and supporting a sustainable economy. In particular, lignocellulose-based biorefineries, utilizing the most abundant renewable feedstock on Earth, have significant potential to supply sustainable energy, chemicals and materials. Ionic liquids (ILs, organic salts with low melting temperatures) and deep eutectic solvents (DESs, mixtures with eutectic points lower than the ideal mixture) are capable of dissolving some of the key lignocellulose polymers, and even the whole biomass. Furthermore, they have intrinsic advantages over molecular solvents, including safer usage profiles and high tunability, which allow tailored physicochemical properties. Such properties provide unique opportunities for the development of new processes that could unlock the full potential of future biorefineries. Here, we review the current state of lignocellulosic biomass processing with ILs and DESs, with a specific focus on the pretreatment chemistry, process flow and products from each component; followed by discussions on sustainability assessments and technological challenges. We aim to inform the research community about the opportunities, challenges and perspectives in developing truly sustainable lignocellulose-based biorefineries.

09 BIOMASS FUELS↗

Atomic Iron and Nickel in the Coma of C/1996 B2 (Hyakutake): Production Rates, Emission Mechanisms, and Possible Parents

Abstract Two papers recently reported the detection of gaseous nickel and iron in the comae of over 20 comets from observations collected over two decades, including interstellar comet 2I/Borisov. To evaluate the state of the laboratory data in support of these identifications, we reanalyzed archived spectra of comet C/1996 B2 (Hyakutake), one of the nearest and brightest comets of the past century, using a combined experimental and computational approach. We developed a new, many-level fluorescence model that indicates that the fluorescence emissions of Fe I and Ni I vary greatly with heliocentric velocity. Combining this model with laboratory spectra of an Fe-Ni plasma, we identified 22 lines of Fe I and 14 lines of Ni I in the spectrum of Hyakutake. Using Haser models, we estimate the nickel and iron production rates as Q Ni = (2.6–4.1) × 10 22 s −1 and Q Fe = (0.4–2.8) × 10 23 s −1 . From derived column densities, the Ni/Fe abundance ratio log 10 [Ni/Fe] = −0.15 ± 0.07 deviates significantly from solar abundance ratios, and it is consistent with the ratios observed in solar system comets. Possible production and emission mechanisms are analyzed in the context of existing laboratory measurements. Based on the observed spatial distributions, excellent fluorescence model agreement, and Ni/Fe ratio, our findings support an origin consisting of a short-lived unknown parent followed by fluorescence emission. Our models suggest that the strong heliocentric velocity dependence of the fluorescence efficiencies can provide a meaningful test of the physical process responsible for the Fe I and Ni I emission.

Bromley, S. J. (ORCID:0000000321108152)↗

Development of a Chlorine Cathode and Anode Basket Assembly for Production of Uranium Chloride

A chlorine cathode has been developed for in situ chlorination of metals, oxides, and oxychlorides in molten chloride electrolytes that could be used to support synthesis of chloride fuel salts for molten salt reactors. The chlorine cathode is designed to electrochemically reduce chlorine gas to generate chloride ions that, when paired with a metal anode, chlorinate that metal as it is oxidized into the salt. The designed porous carbon electrode effectively distributes Cl 2 to the electrode surface and efficiently generates Clions in the molten chloride electrolyte. This report highlights recent improvements made to the electrode assembly, with a focus on operational control of the anode basket stability. Synthesis tests demonstrated the successful chlorination of uranium metal, resulting in 3.6 wt% uranium generated in the LiCl-KCl base salt in 45 minutes, performed in a bench-scale chlorination apparatus. Higher concentrations could be achieved by applying longer chlorination times or increasing the amount of uranium loaded in the anode basket. Overall, the chlorine cathode can be used with an appropriately designed anode to chlorinate uranium in situ for synthesis of molten salt reactor fuel salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Effects on the Sustainable Development Goals of Wood Pellet Production in the Southeastern United States

Wood-based pellets produced in the southeastern United States (SE US) and shipped overseas for the generation of heat and power support achievement of several of the United Nation’s Sustainable Development Goals and their targets. If improperly implemented, pellet supply chains, like most energy technologies, can have negative impacts on water and air quality, biodiversity, and other ecosystem services. Cooperation between regional and local industry partners and local communities as well as readily accessible information on environmental and societal effects of the industry are important for addressing sustainability goals. Strengths of this supply chain include replacement of fossil coal with bioenergy; support for renewable energy goals; conservation of forests through sustainable, green economy jobs; and more efficient use of waste materials.

09 BIOMASS FUELS↗

DOE Challenges and Opportunities Associated with Accountable Nuclear Material Needs for Development and Commercialization of Fusion Nuclear Energy

Fusion energy represents a transformative opportunity to deliver a safe, plentiful, and carbon-free source of reliable primary power. In recent years, fusion research and development have accelerated significantly, particularly within the US, driven by decades of foundational public investment. Notably, in 2024 the US Department of Energy (DOE) established a comprehensive Fusion Energy Strategy aimed at collaborating with industry partners to enable the deployment of fusion power plants and grid integration by the 2030s. This strategy is chiefly implemented through the DOE Office of Science (SC) Fusion Energy Sciences program. This project was initiated to identify potential approaches for the Office of Environment, Safety, and Health (NA-ESH-12) within DOE’s National Nuclear Security Administration to begin engagement with the fusion community on future accountable material needs. The goal of the project is to inform and influence the supply of and demand for accountable nuclear materials as fusion energy is developed and commercialized. NA-ESH-12 must proactively engage with the fusion community regarding the production and management of accountable nuclear materials. Given the complexity and scale of materials required for research, pilot projects, and eventual commercial reactors, early coordination is vital. The project’s objective is to provide insights that will shape the supply and demand landscape for critical nuclear materials, ensuring that DOE is prepared to effectively support fusion energy development and commercialization. In FY 2025, an initial limited review was conducted to identify the status of the fusion energy community’s progress toward full-scale energy production and the need for accountable nuclear material. This included communications with SC, NA-ESH-12, Savannah River National Laboratory, and Oak Ridge National Laboratory, and attending the Rutgers University–sponsored Supply Chain Workshop: Scaling the Fusion Industry and the International Atomic Energy Agency’s Ninth DEMO Programme Workshop. The review to date indicates that the amounts of tritium, lithium-6, and deuterium required by the fusion industry will be dependent on fuel type, breeding technology, blankets, and R&D improvements. One concern is that the commercial sector does not have a sufficient supply chain to meet the demand for development and commercialization for fusion energy production. The supply and demand estimates for these materials should be routinely reviewed as fusion technologies mature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ultrafast quantum photonics enabled by coupling plasmonic nanocavities to strongly radiative antennas

Quantum emitters coupled to plasmonic nanostructures can act as exceptionally bright sources of single photons, operating at room temperature. Plasmonic mode volumes supported by these nanostructures can be several orders of magnitude smaller than the cubic wavelength, which leads to dramatically enhanced light–matter interactions and drastically increased photon production rates. However, when increasing the light localization further, these deeply subwavelength modes may in turn hinder the fast outcoupling of photons into free space. Plasmonic hybrid nanostructures combining a highly confined cavity mode and a larger antenna mode circumvent this issue. We establish the fundamental limits for quantum emission enhancement in such systems and find that the best performance is achieved when the cavity and antenna modes differ significantly in size. We experimentally support this idea by photomodifying a nanopatch antenna deterministically assembled around a nanodiamond known to contain a single nitrogen–vacancy (NV) center. As a result, the cavity mode shrinks, further shortening the NV fluorescence lifetime and increasing the single-photon brightness. Our analytical and numerical simulation results provide intuitive insight into the operation of these emitter–cavity–antenna systems and show that this approach could lead to single-photon sources with emission rates up to hundreds of THz and efficiencies close to unity.

47 OTHER INSTRUMENTATION↗

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗

Deploying Automation Technology Supporting Packaging and Transportation Operations

Various United States Department of Energy (DOE) sites are investigating the deployment of robotics to provide safer, effective, and more efficient operations. By implementing robotics in packaging and transportation operations, improvements toward production efficiency, worker ergonomics, radiological dose reduction, and security assurance can be realized. Robotic Systems must be designed and implemented in concert with a facility’s safety basis, classification, and security constraints, while improving overall operational effectiveness. The desired robotic implementation should provide a path to potential long-term cost savings, reduce/eliminate hazardous conditions and radiological exposure, while improving quality and reliability of an operation process. The Savannah River Site (SRS), a DOE Site located in Aiken South Carolina, has initiated several large scale projects supporting future nuclear material disposition activities. Incorporation of automation and robotic equipment in system designs will support effective and efficient material handling operations, including container movements and packaging activities. Robotic systems will execute tasks that are precise, procedural and integrated with control systems to verify and record data for material inventory and historical archiving. An overview of the current robotic system development to perform receipt inspection, packaging, storage and shipment preparation activities of designated Type A and B shipping packages will be presented.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Carbonate Management to Enable Energy- and Carbon-Efficient CO 2 Electrolysis (Final Technical Report)

The rapid growth and plummeting cost of solar energy have spurred growing interest in using CO 2 electrolysis to produce chemicals and fuels as an alternative to conventional petrochemical processes. High-temperature (>800 °C) solid oxide electrolyzers that convert CO 2 into CO and O 2 have recently become commercially available. Low-temperature electrolysis cells offer the prospect of more convenient and flexible operation, which is critical for utilizing intermittent solar energy, and provide access to more valuable C 2+ products such as ethylene, ethanol, and propanol. Over the past 10 years, research in this area has yielded substantial progress in both fundamental understanding of the requisite electrocatalytic reactions and design of prototype devices. Leveraging insights from fuel cells and membrane water electrolyzers, researchers have developed electrolysis cells with gas diffusion electrodes (GDE) that have demonstrated high CO 2 electrolysis current densities (>100 mA cm –2 ) as well as promising selectivity and stability. Despite these advances, the energy efficiency (electrical energy-to-product) and carbon efficiency (CO 2 -to-product) of low-temperature CO 2 electrolysis remain far too low for large-scale deployment. A preponderance of evidence indicates that the principal source of efficiency losses is the rapid and thermodynamically favorable reaction of CO 2 with hydroxide (OH – ) to form carbonate (CO 3 2– ). Carbonate formation imposes steady-state electrolysis conditions that result in large voltage and CO 2 losses for all known (photo)electrochemical CO 2 cells. While much current research remains focused on CO 2 reduction catalyst design, this largely overlooked CO 3 2– problem presents a fundamental scientific barrier to creating a viable electrochemical option for converting solar energy into chemicals and fuels. The project pursues an integrated, multi-PI research effort that establishes a fundamental science of CO 3 2– management. PI Kanan and Co-PI Mani’s contribution to the project is to evaluate strategies to mitigate the CO 3 2– problem by changing the properties of the electrolyte and the environment in which CO 2 reduction catalysis takes place. Experimental studies showed that electrolytes composed of a high concentration of both CO 3 2– and HCO 3 – , which serve as moderately alkaline buffers, improved the cell voltage by compared to all-HCO 3 – electrolytes, but these buffered systems still show substantial CO 2 uptake that reduces pH over time. Computational studies developed a homogenized model of a CO 2 reduction catalyst layer that permits a low-cost exploration of the high-dimensional parameter space associated with catalyst layers on gas diffusion electrodes. The model was validated by accurately reproducing experimental data for the related but simpler reaction of CO reduction and then used to probe the effects of catalyst layer architecture on CO 2 reduction. Minimizing the size of catalyst and hydrophobic domains in the catalyst layer is predicted to mitigate CO 3 2– formation and thereby enable prolonged operation at elevated pH. In support of the CO 2 electrolysis studies, a new method for rapidly prototyping electrochemical cells was developed and validated. The method uses a combination of 3D printing and electroless plating to generate conductive cell components for evaluating new cell designs. The carbonate problem encompasses mass transport processes and acid-base reactions that are relevant to many other electrochemical systems. Investigation of strategies to address the carbonate problem led to an additional line of inquiry into the physicochemical phenomena that determine the efficiency of electrochemical acid-base production, which has numerous applications in the broader field of carbon management. New strategies for using the supporting electrolyte to inhibit H + /OH – recombination in electrochemical acid-base production were evaluated, leading to the development of a novel acid-base producing system that eliminates the need for ion exchange membranes and exhibits promising efficiency and current densities for scalable applications.

25 ENERGY STORAGE↗

Graphitization of banana peel – synergistic effect of Ca and other elements of the biomass on carbon structure transformation

Recently, growing interest has been observed in using calcium as an effective catalyst for graphitizing disordered carbon materials derived from biomass and bioprecursors, such as cellulose and lignin, at relatively low tem peratures (<2000 °C). Herein, it is demonstrated that in the presence of elements such as calcium, silicon, sulfur, and potassium, which are abundant in banana peel composed of cellulose and lignin base, graphitization occurs much more effectively. The addition of external calcium source, in the form of calcium carbonate, to the banana peel-derived carbon and heat-treatment of the mixture under protective atmosphere up to 1750 °C results in a significant increase in the degree of the graphitization order and local formation of graphite crystals, whereas the same preparation and heat-treatment procedure applied to carbon material derived from pristine cellulose does not lead to such effective graphitization. It is indicated that the graphitization of banana peel carbon occurs due to the synergistic effect of the external Ca-based catalyst and the internal elements present in the raw biomass, supporting the transformation of the disordered graphene-like layers into graphitic structures. These findings are important for the future production of green graphite from biomass

09 BIOMASS FUELS↗

Phosphate-Based Approaches for Dechlorination and Treatment of Salt Waste from Electrochemical Processing of Used Nuclear Fuel: A Perspective on Recent Work

Phosphate-based reagents are being considered by the U.S. Department of Energy (DOE) Office of Nuclear Energy to process halide salt-based nuclear wastes for stabilization prior to disposal. As evidenced by the Experimental Breeder Reactor-II (EBR-II) project, electrochemical processing (pyroprocessing) can be employed to recover uranium and other actinides for reintegration into the nuclear fuel cycle from metallic fuels. The resultant salt-based wastes generated from electrochemical processing of EBR-II fuel contains fission products within a LiCl–KCl eutectic salt that necessitate appropriate disposal. This paper provides an overview of recent efforts to support halide-based salt waste treatment for disposition, as well as a basis for comparison with other related efforts in salt waste treatment through salt partitioning initiatives. The U.S. DOE has selected a phosphate waste form reference material for further investigation and longer-term studies.

electrorefiner↗

Surface oxygenation of multicomponent nanoparticles toward active and stable oxidation catalysts

Abstract The need for active and stable oxidation catalysts is driven by the demands in production of valuable chemicals, remediation of hydrocarbon pollutants and energy sustainability. Traditional approaches focus on oxygen-activating oxides as support which provides the oxygen activation at the catalyst-support peripheral interface. Here we report a new approach to oxidation catalysts for total oxidation of hydrocarbons (e.g., propane) by surface oxygenation of platinum (Pt)-alloyed multicomponent nanoparticles (e.g., platinum-nickel cobalt (Pt–NiCo)). The in-situ/operando time-resolved studies, including high-energy synchrotron X-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy, demonstrate the formation of oxygenated Pt–NiOCoO surface layer and disordered ternary alloy core. The results reveal largely-irregular oscillatory kinetics associated with the dynamic lattice expansion/shrinking, ordering/disordering, and formation of surface-oxygenated sites and intermediates. The catalytic synergy is responsible for reduction of the oxidation temperature by ~100 °C and the high stability under 800 °C hydrothermal aging in comparison with Pt, and may represent a paradigm shift in the design of self-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling suggests fossil fuel emissions have been driving increased land carbon uptake since the turn of the 20th Century

Terrestrial vegetation removes CO 2 from the atmosphere; an important climate regulation service that slows global warming. This 119 Pg C per annum transfer of CO 2 into plants—gross primary productivity (GPP)—is the largest land carbon flux globally. While understanding past and anticipated future GPP changes is necessary to support carbon management, the factors driving long-term changes in GPP are largely unknown. In this study, we show that 1901 to 2010 changes in GPP have been dominated by anthropogenic activity. Our dual constraint attribution approach provides three insights into the spatiotemporal patterns of GPP change. First, anthropogenic controls on GPP change have increased from 57% (1901 decade) to 94% (2001 decade) of the vegetated land surface. Second, CO 2 fertilization and nitrogen deposition are the most important drivers of change, 19.8 and 11.1 Pg C per annum (2001 decade) respectively, especially in the tropics and industrialized areas since the 1970’s. Third, changes in climate have functioned as fertilization to enhance GPP (1.4 Pg C per annum in the 2001 decade). These findings suggest that, from a land carbon balance perspective, the Anthropocene began over 100 years ago and that global change drivers have allowed GPP uptake to keep pace with anthropogenic emissions.

54 ENVIRONMENTAL SCIENCES↗

Target development using the method of High-Intensity Vibrational Powder Plating (HIVIPP) at the Center for Accelerator Target Science (CATS) at Argonne National Laboratory (ANL)

One of the primary goals of the Center for Accelerator Target Science (CATS) is to provide targets and foils in support of the ATLAS User Facility and the Low-Energy community at large. While a wide array of target production techniques are available at CATS, new methods that must be explored invariably arise. One such technique, the High-Intensity Vibrational Powder Plating (HIVIPP), was first reported in 1997 by Isao Sugai. It was developed to produce targets and stripper foils that were difficult to make by standard methods. At Argonne National Laboratory (ANL), we have successfully constructed and tested a simple system for this purpose. We have produced targets of carbon and titanium on various metal backings using the HIVIPP method. We are currently in the exciting phase of exploring the production of other elements, including isotopically enriched and radioactive material. This work is in progress and will be further detailed with specific examples.

47 OTHER INSTRUMENTATION↗

Quantum Simulators and Applications on Quantum Framework

Simulating quantum circuits is essential for validating quantum algorithms. However, no single simulator consistently performs best - efficiency depends on circuit structure, entanglement, and depth. In this work, we integrate Qiskit-Aer (state-vector and matrix product state) and QTensor, a tree-tensor-network based simulator, into the Quantum Framework (QFw), a modular platform that supports multiple quantum backends via a unified interface. We also enable distributed quantum approximate optimization algorithm (DQAOA) application compatibility with QFw, allowing sub-problems to be solved in parallel at scale. We then benchmark DQAOA and TFIM (transverse field Ising model) circuits across supported simulators, showing how performance varies significantly with problem type. All simulations are deployed on the Frontier supercomputer using QFw's MPI-based orchestration for distributed, multinode execution. These results underscore the need for simulatoragnostic infrastructure to enable systematic evaluation and highperformance scaling of quantum workloads. QFw provides a practical and extensible path toward reproducible quantum algorithm development across diverse application domains.

Chundury, Srikar [ORNL] (ORCID:0009000183359259)↗

Taxonomic distribution of metabolic functions in bacteria associated with Trichodesmium consortia

The photosynthetic and diazotrophic cyanobacterium Trichodesmium is a key contributor to marine biogeochemical cycles in the subtropical-oligotrophic oceans. Trichodesmium form colonies that harbor a distinct microbial community in comparison to the surrounding seawater. The presence of their associated bacteria can expand Trichodesmium’s functional potential and is predicted to influence the cycling of carbon, nitrogen, phosphorus, and iron (C, N, P, and Fe). To link the bacteria associated with Trichodesmium to key functional traits and elucidate how community structure can influence nutrient cycling, we characterized Red Sea Trichodesmium colonies using metagenomics and metaproteomics. Colonies harbored bacteria that typically associate with algae and particles, such as the ubiquitous Alteromonas macleodii, but also lineages specific to Trichodesmium, such as members from the order Balneolales. The majority of associated bacteria were auxotrophic for different vitamins, indicating their dependency on vitamin production by Trichodesmium. The associated bacteria carry functional traits including siderophore biosynthesis, reduced phosphorus metabolism, and denitrification pathways. The analysis supports Trichodesmium as an active hotspot for C, N, P, Fe, and vitamin exchange. In turn, Trichodesmium may rely on associated bacteria to meet its high Fe demand as several lineages synthesize photolabile siderophores (e.g., vibrioferrin, rhizoferrin, petrobactin) which can enhance the bioavailability of particulate Fe to the entire consortium. Collectively, the results indicate that Trichodesmium colonies provide a structure where these interactions can take place. While further studies are required to clarify the exact nature of these interactions, Trichodesmium’s reliance on particle and algae-associated bacteria and the observed redundancy of key functional traits likely underpins the resilience of Trichodesmium within an ever-changing global environment.

59 BASIC BIOLOGICAL SCIENCES↗

t -channel dark matter models – a whitepaper

This report, summarising work achieved in the context of the LHC Dark Matter Working Group, investigates the phenomenology of t -channel dark matter models, spanning minimal setups with a single dark matter candidate and mediator to more complex constructions closer to UV-complete models. For each considered class of models, we examine collider, cosmological and astrophysical implications. In addition, we explore scenarios with either promptly decaying or long-lived particles, as well as featuring diverse dark matter production mechanisms in the early universe. By providing a unified analysis framework, numerical tools and guidelines, this work aims to support future experimental and theoretical efforts in exploring t -channel dark matter models at colliders and in cosmology.

Arina, Chiara [Universite Catholique de Louvain, L↗

Systems Approach to Engineering (Final Report)

This is the close-out report for the DOE Early Career award to Jennifer Reed (DE-SC0008103). Funds were used to support the research of 8 graduate students over six years on various projects focused on using systems approaches to improve production of biofuels and biochemicals in cyanobacteria and other microbes. The report provides a description of the research that was performed, which led to 8 publications, 1 submitted manuscript, 1 manuscript in preparation, and 2 patents as of the report's delivery.

60 APPLIED LIFE SCIENCES↗