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At least 1,279 records · Page 71

Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations

Intermetallic nanoparticles are promising catalysts in hydrogenation and fuel cell technologies. Much is known about the ability of intermetallic nanoparticles to selectively reduce nitro vs alkene, alcohol, or halide functional groups; less is known about their selectivity toward aniline vs azo or azoxy condensation products that result from the reduction of a nitro group alone. Because azo(xy)arenes bear promise as dyes, chemical stabilizers, and building blocks to functional materials but can be difficult to isolate, developing high surface area nanoparticle catalysts that display azo(xy) selectivity is desirable. To address this question, we studied a family of nanocrystalline group 10 metal (Pd, Pt)- and group 14 metal (Ge, Sn, Pb)-containing intermetallics-Pd 2 Ge, Pd 2 Sn, Pd 3 Sn 2 , Pd 3 Pb, and PtSn-in the catalytic reduction of nitroarenes. In contrast to monometallic Au, Pt, and Pd nanoparticles and "random" PdxSn1 – x nanoalloys, which are selective for aniline, nanoparticles of atomically precise intermetallic Pd 2 Ge, Pd 2 Sn, Pd 3 Sn 2 , and PtSn prefer an indirect condensation pathway and have a high selectivity for the azo(xy) products. The only exception is Pd 3 Pb, the most active among the intermetallic nanoparticles studied here, which is instead selective for aniline. Employing a novel application of molecular dynamics-based on machine learned potentials within a DeePMD framework-to heterogeneous catalysis, we are able to identify key reaction species on the different types of catalysts employed, furthering our understanding of the unique selectivity of these materials. By demonstrating how intermetallic nanoparticles can be as active yet more selective than other more traditional catalysts, this work provides new physical insights and opens new opportunities in the use of these materials in other important chemical transformations and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Co-precipitation induces changes to iron and carbon chemistry and spatial distribution at the nanometer scale

Association of organic matter (OM) with mineral phases via co-precipitation is expected to be a widespread process in environments with high OM input and frequent mineral dissolution and re-precipitation. In contrast to surface area-limited adsorption processes, co-precipitation may allow for greater carbon (C) accumulation. However, the potential sub-micrometer scale structural and compositional differences that affect the bioavailability of co-precipitated C are largely unknown. In this work, we used a combination of high-resolution analytical electron microscopy and bulk spectroscopy to probe interactions between a mineral phase (ferrihydrite, nominally Fe 2 O 3 •0.5H 2 O) and organic soil-derived water-extractable OM (WEOM). In co-precipitated WEOM-Fe, nanometer-scale scanning transmission electron microscopy with electron energy loss spectroscopy (STEM-EELS) revealed increased Fe(II) and less Fe aggregation relative to adsorbed WEOM-Fe. Spatially distinct lower- and higher-energy C regions were detected in both adsorbed and co-precipitated WEOM-Fe. In co-precipitates, lower-energy aromatic and/or substituted aromatic C was spatially associated with reduced Fe(II), but higher-energy oxidized C was enriched at the oxidized Fe(III) interface. Therefore, we show that co-precipitation does not constitute a non-specific physical encapsulation of C that only affects Fe chemistry and spatial distribution, but may cause a bi-directional set of reactions that lead to spatial separation and transformation of both Fe and C forms. In particular, we propose that abiotic redox reactions between Fe and C via substituted aromatic groups (e.g., hydroquinones) play a role in creating distinct co-precipitate composition, with potential implications for its mineralization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In situ high-energy X-ray study of deformation mechanisms in additively manufactured 316L stainless steel

A key structural material planned to be used in the core of the Transformational Challenge Reactor is the additively manufactured 316L stainless steel (AM 316L SS). While the deformation of conventionally-manufactured 316 SS have been extensively studied, the deformation mechanism of AM 316L SS is less known. Here the room-temperature tensile behavior of AM 316L SS was studied in situ using high-energy X-ray diffraction and X-ray tomography. Diffraction yielded the lattice strains and the dislocation densi-ties of the AM 316L SS, which were compared to those of a conventionally processed 316H SS. It was found that while the conventional 316H SS had three distinct deformation stages, namely stage II ather-mal hardening, stage III dynamic recovery, and stage IV, the AM 316L experienced only the stages III and IV after an initial transitional period. The plastic instability stresses (PIS), i.e. the true ultimate tensile strength, were nearly the same in both materials. The AM 316L had very low dislocation barrier strength throughout the plastic deformation, which, in combination with the invariant PIS, explained its high dis-location storage capability and the attractive combination of strength and ductility. Tomography revealed morphological changes of the built-in pores in the AM 316L during deformation and fracture, and it was concluded that large pores close to the surface might have significant roles in the necking stage.

316 stainless steel↗

Broadband Rotational Spectroscopy in Uniform Supersonic Flows: Chirped Pulse/Uniform Flow for Reaction Dynamics and Low Temperature Kinetics

ConspectusThe study of gas-phase chemical reactions at very low temperatures first became possible with the development and implementation of the CRESU (French acronym for Reaction Kinetics in Uniform Supersonic Flows) technique. CRESU relies on a uniform supersonic flow produced by expansion of a gas through a Laval (convergent-divergent) nozzle to produce a wall-less reactor at temperatures from 10 to 200 K and densities of 1016-1018 cm-3 for the study of low temperature kinetics, with particular application to astrochemistry. In recent years, we have combined uniform flows with revolutionary advances in broadband rotational spectroscopy to yield an instrument that affords near-universal detection for novel applications in photodissociation, reaction dynamics, and kinetics. This combination of uniform supersonic flows with chirped-pulse Fourier-transform microwave spectroscopy (Chirped-Pulse/Uniform Flow, CPUF) permits detection of any species with a modest dipole moment, thermalized to the uniform temperature of the gas flow, with isomer, conformer, and vibrational state specificity. In addition, the use of broadband, high-resolution, and time-dependent (microsecond time scale) micro- and mm-wave spectroscopy makes it an ideal tool for characterizing both transient and stable molecules, as well as studying their spectroscopy and dynamics.In this Account, we review recent advances made using the CPUF technique, including studies of photodissociation, radical-radical reaction dynamics, and low temperature kinetics. These studies highlight both the strength of universal and multiplexed detection and the challenges of coupling it to a high-density collisional environment. Product branching and product evolution as a function of time have been measured for astrochemically relevant systems, relying on the detailed characterization of these flow conditions via experiments and fluid dynamics simulations. In the photodissociation of isoxazole, an unusual heterocyclic molecule with a very low-energy conical intersection, we have identified 7 products in 5 reaction channels and determined the product branching, pointing to both direct and indirect pathways. We have also approached the same system from separated NO and C3H3 reactants to explore a broader range of the potential energy surface, demonstrating the power of multichannel branching measurements for complex radical-radical reactions. We determined the product branching in the C3H2 isomers in the photodissociation of the propargyl radical and identified the importance of a hydrogen atom catalyzed isomerization to the lowest energy cyclic form. This then motivated a study of direct D-H exchange reaction in radicals, in which we demonstrate that it is an important and overlooked pathway for deuterium fractionation in astrochemical environments. Recently, we have shown the measurement of low temperature kinetics inside an extended Laval nozzle, after which a shock-free secondary expansion to low temperature and density affords an ideal environment for detection by rotational spectroscopy. These results highlight the power and potential of the CPUF approach, and future prospects will also be discussed in light of these developments.

Dias, Nureshan↗

Confinement of Lewis Acid–Base Sites by Microporous Silica Layers on Titania for Enhanced Alkanol Dehydration Reactivity

Alkanol dehydration offers a pathway to upgrade biomass-derived short-chain oxygenates into alkenes, essential chemical building blocks widely used in industrial applications. Transition metal oxides with Lewis acid-base site pairs are attractive catalysts due to their high reactivity and cost-effectiveness. This work demonstrates a synthetic pathway to manipulate local environments around active Lewis acid-base pairs in anatase TiO 2 to enhance their reactivity in alkanol dehydration. Microporous SiO 2 layers with an average pore diameter of ~0.6 nm and a controlled thickness of 0.8-33 nm are deposited on anatase TiO 2 powders by using a molecular templated SiO 2 deposition method. The Lewis acid-base strength of accessible Ti-O pairs remains unchanged, as shown by temperature-programmed surface reactions of surface-bound formic acid-derived species and temperature-programmed desorption of pyridine. However, measured alkanol dehydration rates on confined Ti-O pairs are much higher (by up to 7-fold) than those on TiO 2 . The extent of rate enhancements depends on the reactant size and functional group positioning, suggesting that the rate enhancements reflect the interactions between the guest molecules (reactants and transition states) and the surrounding SiO 2 micropore environments. By providing a detailed synthetic procedure to tailor the local environments around active sites in bulk oxides, this approach offers an additional avenue for enhancing catalytic performance.

09 BIOMASS FUELS↗

Dataset for Cruz-O'Byrne et al (2026): "Divergent biogeochemical responses in upland coastal forest soils to repeated flooding and shifts in water chemistry"

Hydrologic disturbances from accelerated sea-level rise and the increasing frequency and intensity of storms and tidal flooding are altering biogeochemical processes in upland coastal forests, transforming these ecosystems into wetlands. However, the initial effects of flooding on belowground biogeochemistry and the mechanisms driving greenhouse gas dynamics and soil organic matter stability during the early stages of this transition remain poorly understood. This dataset presents the results of a mesocosm experiment conducted in a controlled, highly instrumented laboratory environment, in which freshwater and brackish water pulses were applied to intact soil monoliths from a temperate upland coastal forest to examine how floodwater chemistry influences soil biogeochemistry and organo-mineral interactions. All data files are plain-text CSV (comma-separated value), and no special software is required to read them. Details about the content of each file are available in the document “Dataset_readme”. The dataset consists of the following data: • rcruzobyrne_moisture: Soil volumetric water content (VWC) • rcruzobyrne_GHG: Headspace greenhouse gas (GHG) concentration and fluxes • rcruzobyrne_methane_isotopes: Headspace methane isotope signature • rcruzobyrne_porewater: Porewater chemistry • rcruzobyrne_CDOM: Porewater colored dissolved organic matter (CDOM) • rcruzobyrne_FTIR: Soil Fourier-transform infrared (FTIR) spectroscopy Details of the experimental setup, data collection, and data analysis are provided in the manuscript by Cruz-O’Byrne et al (2026) Divergent biogeochemical responses in upland coastal forest soils to repeated flooding and shifts in water chemistry. Biogeochemistry. https://doi.org/10.1007/s10533-026-01340-0

EARTH SCIENCE > ATMOSPHERE > GREENHOUSE GAS↗

Continental rift evolution and drainage reorganization along the Dead Sea rift since the Miocene

The Dead Sea fault is a section of the Arabian-African plate boundary. Widespread field relations indicate that three major drainage systems (stages) occupied the landscape west of the Dead Sea fault since its initiation at ca. 20 Ma. Specifically, (1) an early to middle Miocene drainage system, only minorly reconfigured by the fault (all sediments of this system belong to the Hazeva Formation); (2) a late Miocene to early Pleistocene fault-parallel drainage system named Paran-Neqarot (all sediments of this system belong to the Arava and Zehiha Formations; and (3) the early Pleistocene to present drainage configuration. The temporal and spatial frameworks of drainage stage 1 are generally constrained by radiometric dating of interfingering volcanic units, and the onset and temporal and spatial frameworks of drainage stage 3 are well constrained by cosmogenic 10 Be surface exposure ages. The timing and longevity of the rift-parallel drainage (stage 2) have until now been evasive to direct dating. The overall time gap between stages 1 and 3 is ~12–13 million years. Thus, an early age (within this time gap) of stage 2 would imply an immediate response of drainage reorganization to rift tectonics, while a later age of this drainage system would imply a delayed response. We present 11 10 Be- 26 Al cosmogenic burial ages of alluvial and colluvial units related to the fault-parallel drainage system (stage 2), which collectively constrain the time of deposition of the Arava Formation sediments in the central Negev to ca. 8 Ma. The general lack of stratigraphic order, together with the large dispersion of ages both across and within the sampling sites, attests to significant recycling of sediments from drainage stage 1 into the Arava Formation deposits. The termination of Arava and Zehiha Formation sediment deposition at ca. 1.8 Ma was determined previously using cosmogenic exposure ages of desert pavements that cover the formations. Combining the previously published data with our new data, we established the longevity and character of the Paran-Neqarot drainage system. In conlcusion, this framework highlights the temporal aspect of drainage system build-up and collapse as it responded to transform and extensional plate boundary tectonics during the Neogene.

58 GEOSCIENCES↗

Probing the hydrolytic degradation of UF 4 in humid air

This manuscript describes the chemical transformations that occur during hydrolysis of uranium tetrafluoride (UF 4 ) due to its storage in humid air (85% and 50% relative humidity) at ambient temperatures. This hydrolysis was previously reported to proceed slowly or not at all (depending on the percent relative humidity); however, previous reports relied primarily on X-ray diffraction methods to probe uranium speciation. Here, we employ a battery of physiochemical probing techniques to explore potential hydrolysis, including Raman spectroscopy, powder X-ray diffraction, 19 F nuclear magnetic resonance spectroscopy, scanning electron microscopy, and focused ion beam microscopy with energy-dispersive X-ray spectroscopy. Of these, only Raman spectroscopy proved to be particularly useful at observing chemical changes to UF 4 . It was found that anhydrous UF 4 slightly oxidizes over the course of thirteen days to Schoepite-like uranium complexes and possibly UO 3 . In contrast, UF 4 exposed to 50% relative humidity slightly decomposes into UO 2 F 2 , Schoepite-like uranium complexes, and possibly a high order uranium oxide that eluded chemical assignment (U x O y ). Despite the rich chemical speciation observed in our Raman spectroscopy measurements, X-ray diffraction and 19 F NMR measurements on the same material showed no changes. Microscopy measurements suggest that the observed reactions between UF 4 and water occur primarily on the surface of UF 4 particulates via a method that is visually similar to surface corrosion of metals. Therefore, we postulate that NMR spectroscopy and X-ray diffraction, which are well-suited for bulk analysis, are less suited than Raman spectroscopy to observe the surface-based reactions that occur to UF 4 when exposed to humid air. Considering the importance of UF 4 in the production of nuclear fuel and weapons, the results presented herein are widely applicable to numerous nuclear science fields where uranium detection and speciation in humid environments is of value, including nuclear nonproliferation and nuclear forensics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Future Vision for Autonomous Ocean Observations

Autonomous platforms already make observations over a wide range of temporal and spatial scales, measuring salinity, temperature, nitrate, pressure, oxygen, biomass; and many other parameters. However, the observations are not comprehensive. Future autonomous systems need to be more affordable, more modular, more capable and easier to operate. Creative new types of platforms and new compact, low power, calibrated and stable sensors are under development to expand autonomous observations. Communications and recharging need bandwidth and power which can be supplied by standardized docking stations. In situ power generation will also extend endurance for many types of autonomous platforms, particularly autonomous surface vehicles. Standardized communications will improve ease of use, interoperability, and enable coordinated behaviors. Improved autonomy and communications will enable adaptive networks of autonomous platforms. Improvements in autonomy will have three aspects: hardware, control, and operations. As sensors and platforms have more onboard processing capability and energy capacity, more measurements become possible. Control systems and software will have the capability to address more complex states and sophisticated reactions to sensor inputs, which allows the platform to handle a wider variety of circumstances without direct operator control. Operational autonomy is increased by reducing operating costs. To maximize the potential of autonomous observations new standards and best practices are needed. In some applications, focus on common platforms and volume purchases could lead to significant cost reductions. Cost reductions could enable order-of-magnitude increases in platform operations and increase sampling resolution for a given level of investment. Energy harvesting technologies should be integral to the system design, for sensors, platforms, vehicles, and docking stations. Connections are needed between the marine energy and ocean observing communities to coordinate among funding sources, researchers, and end users. Regional teams should work with global organizations such as IOC/GOOS in governance development. International networks such as EGO for the emerging glider operations should also provide a forum for addressing governance. Networks of multiple vehicles can improve operational efficiencies and transform operational patterns. There is a need to develop operational architectures at regional and global scales to provide a backbone for active networking of autonomous platforms.

47 OTHER INSTRUMENTATION↗

Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers

Neural network potentials (NNPs) can greatly accelerate atomistic simulations relative to ab initio methods, allowing one to sample a broader range of structural outcomes and transformation pathways. In this work, we demonstrate an active sampling algorithm that trains an NNP that is able to produce microstructural evolutions with accuracy comparable to those obtained by density functional theory, exemplified during structure optimizations for a model Cu–Ni multilayer system. We then use the NNP, in conjunction with a perturbation scheme, to stochastically sample structural and energetic changes caused by shear-induced deformation, demonstrating the range of possible intermixing and vacancy migration pathways that can be obtained as a result of the speedups provided by the NNP. The code to implement our active learning strategy and NNP-driven stochastic shear simulations is openly available at https://github.com/pnnl/Active-Sampling-for-Atomistic-Potentials .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-dimensional fracture continuum characterization aided by surface time-domain electromagnetics and hydrogeophysical joint inversion—proof-of-concept

Efficient and safe production of hydraulically fractured reservoirs benefits from the prediction of their geometrical attributes. Geophysical methods have the potential to provide data that are sensitive to fracture geometries, alleviating the typically sparse nature of in situ reservoir observations. Moreover, surface-based methods can be logistically and economically attractive since they avoid operational interference with the injection well infrastructure. Here, we investigate the potential of the surface-based time-domain electromagnetic (EM) method. EM methods can play an important role owing to their sensitivity to injection-induced fluid property changes. Two other advantageous factors are the EM signal-enhancing effect of vertical steel-cased wells and the fact that injected proppants can be enhanced to produce a stronger electrical conductivity contrast with the reservoir’s connate fluid. Nevertheless, an optimal fracture characterization will no doubt require the integration of EM and reservoir injection and production data. We hence carry out our investigations within a hydrogeophysical parameter estimation framework where EM data and injection flow rates are combined in a fully coupled way. Given the interdisciplinary nature of coupled hydrogeophysical inverse modeling, we dedicate one section to laying out key aspects in a didactic manner.

58 GEOSCIENCES↗

Laboratory-Scale Coal-Derived Graphene Process (Final Report)

The Energy & Environmental Research Center (EERC) conducted a laboratory-scale coal-derived graphene (CDG) project focused on developing a technological process for making graphene from four U.S. domestic coal or coal wastes, including lignite from North Dakota, subbituminous coal from Wyoming, bituminous coal from Utah, and anthracite from Pennsylvania. The project was divided into two performance or budget periods (BPs), with BP1 comprising the up-front laboratory experiments to make graphene materials from coal beginning on May 1, 2020, to April 30, 2022. BP2 was conducted from May 1, 2022, to April 30, 2023, and was focused on analyzing the CDG process economic feasibility and the technical gaps for technological scale-up and commercialization. During this project, a few different coal-derived high-value products have been demonstrated, including graphite, graphene oxide (GO), reduced graphene oxide (rGO), and graphene quantum dots (GQDs). A new graphite microstructure was discovered and named “croissant graphite” because of the exterior morphological and textural resemblance to croissant food items sold in commercial groceries stores. The new graphite structure and the associated preparation from coal or coal waste feedstocks has been the subject of a U.S. patent application. The systematic experimental processes involving coal cleaning, upgrading, and conversion to high-value carbon products culminated into a developed upgraded coal-to-products (UCP) technology that is being pursued for potential fast-track commercialization, if funding is available. It is envisioned that commercialization of the UCP technology would increase consumption of U.S. domestic coals or coal wastes to make environmentally sustainable high-value products for the electronics industry, high-energy-storage applications, and clean energy technologies such as electric vehicle (EV) lithium-ion batteries (LIBs), for which graphite has become a critical mineral commodity. Croissant graphite microstructures, when observed by field emission scanning electron microscopy (FESEM), display wavy surface morphology and often grow from a base that is made of graphitized particles with honeycomb-like layers, which are believed to be graphene layers. While more studies are needed to fully ascertain the mechanisms of the croissant graphite microstructure formation, it is postulated that their growth may begin from curling of the graphene sheets into ribbon-like structures, and continuous growth and densification of the ribbon-like structures forms croissant microstructures. Additional studies are ongoing to evaluate the electrochemical performance of croissant graphite for LIB applications and to determine the experimental conditions necessary to tune on/off croissant formation so that it can be either optimized or suppressed depending on performance evaluation results. In addition to the discovery of croissant graphite, the graphitization process from the four coal ranks in general was successful. X-ray diffraction (XRD) analysis showed that the degree of graphitization (DoG) ranged from 12% to 80% in an early sample set, and further optimization on lignite coal produces a DoG of about 92%, which was spectacular to see as lignite is the lowest-rank coal. Thus, it is expected that the graphitization performance for higher-rank coals will be similar or better when optimized as well. The coal-derived graphite was used to make GO and rGO. Analytical characterization, e.g., by methods such as Raman spectroscopy, XRD, Fourier transform infrared (FTIR) spectroscopy and FESEM, showed that the sequence of converting the coal to graphite, exfoliating it to GO, and then chemically reducing the GO to rGO was successful. Although coal naturally contains aromatic compounds and some relatively small-sized condensed aromatic units, it does not contain graphene sheets. In the UCP process, the aromatic domains in the coals, particularly low-rank coals, are concentrated and condensed further into graphene sheets, which are ordered into a 3D stack during graphitization. The synthesized graphite is then unpacked by methods such as exfoliation to various graphene products. GQDs were synthesized from all four coal types, and their optical properties were demonstrated to be tunable by the coal precursor preprocessing treatments. In all four coal types, enhanced optical properties were observed for the produced GDQs with incremental improvements made to the coal precursors. GQDs produced from raw coal samples displayed lower ultraviolet–visible (UV–Vis) spectroscopy absorbance intensity compared to those obtained from cleaned and upgraded coal residues. The photoluminescence (PL) intensities also varied with pretreatment conditions and with the concentration of GQDs in aqueous solutions. GQDs obtained from anthracite show longer emission wavelengths and can be excited by visible light as opposed to GQDs derived from the other coal ranks. UV fluorescence 3D maps and spectra revealed that the emission wavelength at which the GQDs solutions display the highest intensity was slightly redshifted based on the coal precursor pretreatments. In low-rank coal (lignite and subbituminous) samples, two clusters were observed in the maps for GQDs, which may suggest that there are potentially two types of fluorophores in solution or two main size populations. The ability to tune the properties of GQDs based on processing methods can be exploited to make GQDs for various optical display or optoelectronics applications. The results also highlight the importance of removing coal-borne impurities to improve the quality of the coal precursor for preparation of graphene products. Coal and/or coal wastes preprocessing methods were developed and applied to clean and upgrade the coal precursors prior to graphitization and subsequent conversion to graphene products. The preprocessing methods involve high specific-gravity separations, mineral acid cleaning (no hydrofluoric acid), and subsequent upgrading by reducing the coal-borne heteroatom (nitrogen, sulfur, and oxygen) content using proprietary chemical agents. Analytical characterization revealed that the preprocessing steps were successful, with ash reductions that range from 38% to 80% and residual ash content that was below the 5 wt% initial target. Based on proximate and ultimate analysis, the heteroatom reduction reactions produced upgraded coal residues with the oxygen content reduced by 8% to 24%, with additional reductions in the nitrogen and sulfur contents. An initial assessment of the waste streams from the UCP process shows very small to negligible environmental impact due to CO 2 , NO x , and SO x because most process steps are performed under inert atmosphere with argon. Consequently, reactive oxygen environments that tend to create these species are avoided. The inorganic and potentially hazardous species are released into aqueous waste streams that are easy to handle for proper disposal. The liquid waste streams were found to contain low-level concentrations of rare-earth elements (REEs), which could be concentrated and recovered as value-added by-products. Additionally, the volatile and gaseous fractions from carbonization and heat treatment contain useful organic compounds that can also be recovered as potential valuable by-products. Thus, the UCP technology is considered an environmentally sustainable and promising emerging technology for making high-value products from coal and coal wastes, with potential additional value-added by-products. Analysis of potential markets for the coal-derived carbon products shows a strong demand in both niche market sectors and across a wide variety of other industrial sectors. Graphite is currently considered a critical mineral commodity that has a large and growing demand in the LIB industry for EV applications. Based on data from Fortune Business Insights (2022) and Marketwatch (2023) reports, the average global graphite market is projected to reach about 33 billion by 2028, growing at a compound annual growth rate (CAGR) of about 7%, with much of this growth expected to be in the LIB industry. GO and rGO have strong market potentials in various application areas, such as coatings for anticorrosion, anti-icing, and antimicrobial protection, thermal barriers, wear resistance, sensors, additive manufacturing such as 3D inks, and others. GQDs are the emerging key player in the bioimaging, photovoltaics, and light-emitting diodes (LEDs) applications, with the potential to replace traditional semiconductor quantum dots (SQDs), which are based on metallic systems that are more toxic and more expensive. Biomedical applications of GQDs are becoming more attractive because of low to no toxicity and extremely low cost compared to SQDs. The major challenges for scale-up and commercialization of coal-derived carbon products such as graphene vary from the inherent attributes of graphene itself to reluctance to accept graphene in new manufacturing processes because of the uncertainty of the unknown. The 2D nature of graphene materials with a thickness of one atom presents significant challenges to proper handling/processing, and process scale-up becomes difficult because it requires high-end, expensive equipment, even for routine handling and analysis for quality assurance and control. Pristine graphene can also be extremely difficult to work into other matrices, thus hindering downstream processibility, especially at large scale. Currently, the cost of graphene and graphene products is still high and presents an economic risk that tends to slow down investment in scaling up emerging technologies. The lack of a standard for graphene materials for quality assurance and quality control poses a great challenge not only for the markets but also for commercialization efforts. A first-look economic feasibility analysis of the UCP technology provided valuable information that suggests the UCP process would be feasible, especially when it is scaled to a pilot scale and could be more competitive at the full scale. Graphitization was found to be the most energy-consuming and most capital-intensive step in the overall process. In small laboratory- and bench-scale experiments, labor is a significant contributor to the total process costs. Although these energy, capital, and labor constraints contribute to a higher selling price for the product, a preliminary economic model suggests that the process would be feasible at large scale when the process is fully integrated, optimized, and automated.

01 COAL, LIGNITE, AND PEAT↗

Physical, Chemical, and Mineralogical Characterizations of MSWI Ash Product and Recommendations for Downstream Processing

The primary objectives of this project are to (1) systematically characterize MSWI ash, and (2) based on characterization findings, design preliminary flowsheets for downstream processing. To achieve these objectives, a total of ten tasks were completed, including sample collection, physical separation tests, liberation tests, synthetic MSWI ash preparation, elemental composition analysis, sequential chemical extraction, mineralogical characterization, pozzolanic activity characterization, thermal stability characterization, processing flowsheet design, TEA and T2M, and project performance reporting. Many useful findings and conclusions were obtained from the exhaustive efforts of this project from several different aspects, including: a) Valuable Metals in MSWI Ash: MSWI ash contains a diverse array of valuable metals. Based on potential recoverable values, the most valuable metals present in MSWI ash include Fe, Ti, Mn, Cu, Zn, V, Co, Ni, Sr, Sn, Ag, Mo, and Sc. Some of these metals have been identified as critical minerals by DOE and DOI, suggesting that MSWI is a promising feedstock for critical mineral recovery. Noticeable graphical and seasonable variations in the valuable metal content of MSWI ash were observed. Nevertheless, it was challenging to discern any clear, definitive patterns for conclusions from those observations. Compared with bottom ash, fly ash contains more volatile metals, such as Zn and Sn, but less nonvolatile metals, such as Fe, Mn, Cu, Zn, Co, and Ni. Mineralogical analyses showed that MSWI ash contains a substantial amount of calcium minerals, such as portlandite, lime, gypsum, and calcite. In addition, it was found that different types of valuable metals often exist in the same particles. b) Physical Separation of MSWI Ash: Both dry sieving and wet sieving were performed on MSWI ash. A notable disparity in the size distribution of the same material was observed when using the two different sieving methods. The disparity is due to the agglomeration of small particles. For the valuable metals investigated, no significant enrichment in a specific size fraction was observed, suggesting that it is challenging to preconcentrate the valuable metals through size fractionation. Due to the presence of ferromagnetic materials, such as Fe, most of the materials reported to the magnetic products obtained by dry magnetic separation. However, the enrichment effect is minimal due to the existence of particle agglomerates. Density separation at a cut-off density of 2.7 SG or higher led to noticeable enrichment of selected valuable metals, particularly Ti. The unburned carbon present in MSWI ash was effectively removed by flotation using diesel as the collector. A novel reagent scheme, Na2S plus cationic collectors, that can efficiently beneficiate nonferrous metals plus Co was developed. c) Liberation Tests: The particle size of MSWI ash was effectively reduced by grinding, and as a result, the encapsulated valuable metal particles (if any) were liberated to a certain degree. However, particle size reductions did not noticeably enhance the beneficiation performance using the physical separation methods, primarily due to the inefficiency of these methods in processing fine particles and/or a possibility that insufficient liberation is not a limiting factor for achieving satisfactory physical separation performance. Valuable metals were classified into water leachable, ion-exchangeable, acid soluble, reducible, oxidable, and insoluble forms. It was found that the distributions in the different categories, i.e., the occurrence modes of the valuable metals, were not affected by the particle size. d) Leaching Characteristics of Metals from MSWI Ash: Most of the valuable metals were extracted from the fly ash samples when using 1 M HCl or HNO3 as the lixiviant. The leaching reaction is a very fast process, which can reach equilibrium within the first 5 min. The releasing of Co, Ni and Ag are sensitive to leaching temperature, a higher recovery value could be obtained when using relatively higher leaching temperatures. The leachability of the valuable metals present in MSWI bottom ash is relatively lower than that of fly ash. Leaching recoveries increased with elevations in the acid concentration. Relatively high leaching recoveries were obtained for REEs, Mn, Co, Ni, Cu, and Zn using 1 M HCl or HNO3 as the lixiviant. Elevations in the reaction temperature noticeably increased the leachability of the valuable metals, whereas the leachability was barely influenced by oxidizing and reducing agents. Similar to fly ash, leaching valuable metals from bottom ash is a rapid process, with most of the leaching reaction completed within the first 5 minutes. e) Combusted iPhones: The original structure of iPhones was remained after treating at 400 ºC and 600 ºC, while after being treated at 800℃, the screen bent, and the back cover of iPhone melted. Increasing the combustion temperature to 1000℃, the screen scattered, and most of the components turned into ashes. Combustion enhanced the leachability of REEs, while the leachability of the other valuable metals, except for Zn, was barely affected. Most of the REEs present in the original iPhones occurred as oxidizable forms. With elevations in the combustion temperature up to 600 ºC, the oxidizable REEs were transformed to acid soluble forms. However, further elevations in temperature resulted in decreases in the acid soluble fraction and corresponding increases in the reducible and oxidizable forms. Additionally, combustion temperature also significantly altered the occurrence modes of other metals present in the iPhones. f) Synthetic MSWI Ash: It was found that in the absence of hydrogen peroxide, all the elements except for Si were leached to certain degrees. It is noteworthy that approximately 80% of Zn was leached with 1.2 M HCl. When hydrogen peroxide was added to the reaction system, noticeable increases in the leaching recovery of Fe, Mn, Co, Ni, and Cu were observed. The leaching recovery of Al and Si was barely affected by adding hydrogen peroxide. These results suggested that the majority of Zn in the synthetic MSWI ash existed as metal oxide, a portion of Fe, Mn, Co, Ni, and Cu existed as metal oxide, and Al and Si are associated with glasses which are difficult to leach. Additionally, the remaining Fe, Mn, Co, Ni, and Cu in the metallic form were efficiently oxidized in the presence of hydrogen peroxide. g) Pozzolanic Activity and Thermal Stability of MSWI Ash: MSWI fly ash has higher pozzolanic activity compared to the bottom ash sample, which indicates that the fly ash sample consumed more portlandite because of its smaller particle size as reactivity fundamentally relates to reaction surface area. However, after the recovery of valuable elements, the pozzolanic activity of both the valuable elements fraction and the less valuable elements-rich products decreased significantly, which means that the valuable elements recovery lowers the Ca(OH)2 consumption, thus leading to the low activity of SCM. h) Flowsheet Design for Metal Recovery from MSWI Ash: Based on the results of the comprehensive physical separation and acid leaching tests, circuits that enable the beneficiation of the valuable metals were developed. In these circuits, the valuable metals are recovered into nonferrous, ferrous, and other valuable metal concentrates, which are processed separately in the acid leaching step. The subsequent separation and purification steps are simplified due to the physical beneficiation step. In addition, the overall recovery cost is reduced since physical beneficiation is much cheaper compared with chemical processing. Using different technologies, such as selective precipitation and solvent extraction, a comprehensive hydrometallurgical circuit was designed, and compounds of Cu, Zn, Mn, Co, and Ni with a purity close to or even higher than 95% were successfully generated.

36 MATERIALS SCIENCE↗

Preliminary study of radio frequency waves in hypervelocity impact plasma

Orbital debris and meteoroids can cause mechanical and electrical anomalies by impacting spacecraft. Although mechanical damage tends to occur only from particles with masses >10 –3 g, electrical damage can be a result of hypervelocity (> 10 km/s) impacts (HVI) even with smaller particles. In HVI, the projectile speed exceeds the speed of sound in the material and has enough energy to create plasma by ionizing the material near the surface, which can then emit radio frequency (RF) waves. In this paper, we conduct a preliminary study on the characteristics of impact-generated RF emission with the ultimate goal of building an RF predictive model for risk assessment of HVI electrical effects that can damage spacecraft. First, we introduce wavelet analysis as a method for denoising and quantifying the total RF signal energy. An appropriate mother wavelet and the number of decomposition levels are selected using a synthetic signal. Second, the total energy of the RF emission is calculated using Parseval’s theorem. Results suggest that the total RF signal energy is proportional to the energy flux of the impactor. Lastly, spectrograms of the RF emission are analyzed to characterize features that can be used in the future to predict impacts that can cause electrical damage to satellites.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Biochar-compost-based controlled-release nitrogen fertilizer intended for an active microbial community

Nitrogen (N) fertilizers in agriculture suffer losses by volatilization of N to the air, surface runoff and leaching into the soil, resulting in low N use efficiency (NUE) (< 50%) and raising severe environmental pollutions. Controlled- release nitrogen fertilizers (CRNFs) can control the release of N nutrients to NUE in crop production. Different methods were used to develop new CRNFs. However, different CRNF technologies are still underdeveloped due to inadequate controlling on N releasing time and/or unsustainable diffusion. The study on the influences of CRNF processing parameters on microbial conditions are lacking when the CRNFs composed of various bio-ingredients such as biochar, composts, and biowaste. The complexity of processing methods, material biodegradability, and other physical properties make current CRNFs of questionable value in agricultural production. This research aims to develop a novel biochar-compost-based controlled-release urea fertilizer (BCRUF) to preserve microbial properties carried by the compost. The BCRUF was synthesized by pelletizing the 50:50 (dry, wt/wt) mixture of biochar and compost. BCRUF was loaded with urea and then spray-coated with polylactic acid (PLA). The releasing time of two types of BCRUFs, coated and uncoated with PLA, for 80% of N release in water was up to 6 h at three different temperatures (4, 23, and 40 °C), compared to conventional urea fertilizer and commercial environmentally smart N (ESN) fertilizer. The releasing time of coated BCRUF for 80% N release in soil was up to 192 h (8 days). Fourier-transform infrared spectroscopy (FTIR) analysis revealed that no new functional groups were found in the release solution, indicating no new chemical hazards generated. The differential scanning calorimetry (DSC) tests also verified that its thermal stability could be up to 160 °C. The microbe populations in the BCRUF pellets were reduced after the pelleting and drying processes in BCRUF fabrication, but a few bacteria can endure in the air-drying process. BCRUF pellets soaked in water for 4 days retained some bacteria. The BCRUF showed very promising characteristics to improve NUE and sustainability in agricultural production.

58 GEOSCIENCES↗

Phosphorus and cover crop management practices affect phosphorus speciation in soils and eroded sediments

Abstract Agricultural runoff often contains P in dissolved and sediment‐bound forms, decreasing surface water quality. No‐till and cover cropping conservation practices have been recommended for reducing erosion and nutrient loss from cropping systems. The overall aims of this study were to characterize and evaluate the effects of fertilizer (placement and source) and cover crop management on P speciation in surface runoff sediments and source soil. In 2014, a field‐scale experiment was established in a no‐till, corn (Zea maysL.)–soybean (Glycine maxL.) cropping system with two cover crop treatments (with and without a winter crop; winter wheat [Triticum aestivumL.], rapeseed [Brassica napusL.], hairy vetch [Vicia villosaRoth], winter triticale [×Triticosecale Wittm.], and cereal rye [Secale cerealeL.]) and three P fertilizer management treatments (no P, fall broadcast diammonium phosphate, and spring subsurface injected ammonium polyphosphate). Phosphorus fractionation in the source soil collected in the fall of 2019 and sediment samples collected throughout 2020 were analyzed using a modified sequential P extraction method to evaluate the cumulative effects of imposing the treatment factors over 5 years. The direct P speciation was done using X‐ray absorption near edge structure spectroscopy. The indirect P speciation (fractionation) results showed that the management practices affected the exchangeable, organic matter‐associated, and Fe‐bound P fractions in sediments and the exchangeable and residual fractions in source soil. Direct P speciation results showed a depletion of Fe‐associated P in soil and sediment from cover crop treatment, suggesting that Fe‐associated P species were affected by cover crops. Changes in soil and runoff sediment P speciation would change the proportions and forms of soluble and particulate P in runoff sediments and may influence P bioavailability in aquatic ecosystems. Developing P fertilizer and cropping system management options with an understanding of soil P transformations helps maintain environmental sustainability.

Environmental Sciences & Ecology↗

Dielectric and magnetic properties of microwave-absorbing FeAl x O y catalysts fabricated via solution combustion synthesis

Iron-based alumina (FeAl x O y ) nanocomposites are microwave-absorbers and catalysts, which makes them promising for emerging microwave-assisted thermocatalytic technologies. Solution combustion synthesis (SCS) has been used to synthesize FeAl x O y powders, and prior work has demonstrated that adjusting SCS parameters significantly changes phase composition and specific surface area of the products. However, it is unclear how synthesis parameters affect their microwave-absorbing properties, which are essential for optimizing microwave-assisted technologies. To address this challenge, in the present work, twelve different FeAl x O y products were synthesized at different combinations of the SCS parameters such as two fuels (citric acid and glycine), two heating modes (hotplate and muffle furnace), and three Fe:Al molar ratios (2:1, 1:1, 1:2). Dielectric and magnetic properties of the products were characterized using a network analyzer and a vibrating sample magnetometer. Based on the measured permittivity and permeability, penetration depth and reflection loss were calculated as a function of frequency and bed thickness. The products were heated by microwaves at 2.45 GHz and then examined with X-ray diffraction (XRD) analysis. For all products, the magnetic saturation was lower than for bulk iron oxides because of the small crystallite size and aluminum substitution. The use of glycine induced high dielectric losses and enabled fast microwave-heating rates compared to citric acid. Higher Fe:Al ratio also led to higher dielectric and magnetic losses. With glycine fuel, SCS in a furnace induced larger penetration depth and lower microwave absorption than SCS on a hotplate. The minimization of reflected power was more sensitive to the thickness of the product bed than to the frequency of the electromagnetic field. Post-heating XRD analysis revealed different phase transformations in the FeAl x O y powders depending on the SCS parameters. As a result, an FeAl x O y material, synthesized via incipient wetness impregnation, lacked magnetic losses and did not heat well as compared to the SCS products.

Combustion synthesis↗

Multi-energy ion irradiation effects and distinctive features of color center generation in yttria-stabilized zirconia driven by structural discrepancy

Regarding a requirement for inert matrix fuel (IMF) to burn minor actinides and plutonium and high-level waste immobilization, Yttria-stabilized zirconia (ZrO 2 -6.5 wt% Y 2 O 3 ) (YSZ) crystals with cubic phase are selected to comprehensively evaluate the irradiation resistance by irradiation-induced structural discrepancies across multiple energy conditions. Electronic excitation and nuclear collisions reveal distinct color centers, influenced by varying component ratios that reflect their formation mechanisms. Key factors driving ultra-fast structural transitions include collision cascades, pressure waves, and energy dissipation from electronic excitation. In this work, we find that in the electronic energy loss (E ele )-dominant region, internal latent tracks with unique surface nanostructures emerge, distinct from the defect clusters seen in the nuclear energy loss (E nuc )-dominant region, while the threshold for latent track formation and melting are identified. In conclusion, structural discrepancies driven by different energy-loss mechanisms promote the generation of singly ionized and nearest-neighbor doubly ionized oxygen vacancies, which respectively dominate the formation of F⁺ and T-centers, resulting in bandgap narrowing (4.80 eV → 4.73 eV), and furthermore triggering visible light emission (2.17 eV → 2.20 eV) in irradiated YSZ crystals, thus, enabling the design of novel irradiation-tailored material functionalities.

36 MATERIALS SCIENCE↗