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DOE OSTI2022

Assessments of epistemic uncertainty using Gaussian stochastic weight averaging for fluid-flow regression

Here, we use Gaussian stochastic weight averaging (SWAG) to assess the epistemic uncertainty associated with neural-network-based function approximation relevant to fluid flows. SWAG approximates a posterior Gaussian distribution of each weight, given training data, and a constant learning rate. Having access to this distribution, it is able to create multiple models with various combinations of sampled weights, which can be used to obtain ensemble predictions. The average of such an ensemble can be regarded as the 'mean estimation', whereas its standard deviation can be used to construct 'confidence intervals', which enable us to perform uncertainty quantification (UQ) with regard to the training process of neural networks. We utilize representative neural-network-based function approximation tasks for the following cases: (i) a two-dimensional circular-cylinder wake; (ii) the DayMET dataset (maximum daily temperature in North America); (iii) a three-dimensional square-cylinder wake; and (iv) urban flow, to assess the generalizability of the present idea for a wide range of complex datasets. SWAG-based UQ can be applied regardless of the network architecture, and therefore, we demonstrate the applicability of the method for two types of neural networks: (i) global field reconstruction from sparse sensors by combining convolutional neural network (CNN) and multi-layer perceptron (MLP); and (ii) far-field state estimation from sectional data with two-dimensional CNN. We find that SWAG can obtain physically-interpretable confidence-interval estimates from the perspective of epistemic uncertainty. This capability supports its use for a wide range of problems in science and engineering.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Opportunities and challenges in thermochemical conversion of municipal solid waste: A comprehensive review

Recent advancements in thermochemical conversion processes have elucidated new pathways for converting municipal solid waste into valuable resources. This review explores the primary thermochemical conversion methods, including combustion, gasification, pyrolysis, torrefaction, hydrothermal carbonization, and hydrothermal liquefaction, emphasizing their potential roles in waste management and energy recovery. Key challenges including feedstock variability, ash behavior, and scale-up limitations are discussed alongside opportunities for hybrid systems and circular economy integration. A comparative analysis of research publications indicates a significant focus on thermochemical pathways within the broader context of municipal solid waste research, underscoring the growing interest in these technologies. Recent advancements in each thermochemical process, alongside their operational, technical, and economic challenges, are discussed. Comparative data reveal that torrefaction enhances the hydrophobicity and grindability of municipal solid waste components, though its energy densification benefits are more modest than those observed in biomass. Hydrothermal carbonization and liquefaction are highlighted for their ability to process high-moisture and heterogeneous waste streams. The review also synthesizes recent findings on reactor configurations, emissions control, and synergistic effects in co-processing municipal solid waste fractions. The findings underscore the importance of developing standardized protocols for municipal solid waste characterization and the need for innovative hybrid systems to improve efficiency.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

Two-Dimensional van der Waals Nanoplatelets with Robust Ferromagnetism

We have synthesized unique colloidal nanoplatelets of the two-dimensional (2D) van der Waals ferromagnet CrI3 and have characterized these nanoplatelets structurally, magnetically, and by magnetic circular dichroism spectroscopy. The CrI3 nanoplatelets have lateral dimensions of ~25 nm and thicknesses of only ~4 nm, corresponding to just a few CrI3 monolayers. Magnetic and magneto-optical measurements demonstrate robust 2D ferromagnetic ordering with Curie temperatures similar to bulk CrI3, despite their small size. These data also show magnetization steps akin to those observed in micron-sized few-layer 2D sheets associated with concerted spin-reversal of individual CrI3 layers within few-layer van der Waals stacks. Similar data have also been obtained for CrBr3 and anion-alloyed Cr(I1–xBrx)3 nanoplatelets. These results represent the first example of lateral nanostructures of 2D van der Waals ferromagnets of any composition. The demonstration of robust ferromagnetism at nanometer lateral dimensions opens new doors for miniaturization in spintronics devices based on van der Waals ferromagnets.

De Siena, Michael C.↗

DOE OSTI2026

Delving into the depths of NGC 3783 with XRISM

Using XRISM/Resolve 439 ks time-averaged spectra of the well-known Seyfert-1.5 active galactic nucleus (AGN) in NGC 3783, we investigated the nature of the Fe Kα emission line at 6.4 keV, the strongest and most common X-ray line observed in AGNs. Even the narrow component of the line is resolved with evident Fe Kα 1 (6.404 keV) and Kα 2 (6.391 keV) contributions with a 2:1 flux ratio, fully consistent with a neutral gas with negligible bulk velocity. The narrow and intermediate-width components have a full width at half maximum of 350 ± 50 km/s and 3510 ± 470 km/s, respectively, suggesting that they arise in the outer disk/torus and/or broad line region. We detect a 10% excess flux around 4–7 keV that is not described well by a symmetric Gaussian line but is consistent with a relativistically broadened emission line. In this study we took the simplest approach, modelling the asymmetric line as a single emission line (assuming neutral, He-like, or H-like iron) convolved with a relativistic disk line model. As expected, the inferred inclination angle (i) is highly sensitive to the assumed ionisation state and ranges between 17 and 44°. This model also constrains the black hole spin via the extent of the red wing: the required gravitational redshift in the fitted disk-line profile disfavours a non-spinning (Schwarzschild) black hole. The derived inner radius is close to the radius of the innermost stable circular orbit (rISCO) and is strongly correlated with the black hole spin. To better constrain the spin, we fixed the inner radius to r ISCO and derived a lower limit on the spin of a ≥ 0.29 at the 3σ confidence level. A Compton shoulder is detected in our data as well as a 2–3σ detection of the Cr Kα and Ni Kα lines.

Astronomy and AstroPhysics↗

DOE OSTI2024

High-Resolution Frequency-Domain Spectroscopic and Modeling Studies of Photosystem I (PSI), PSI Mutants and PSI Supercomplexes

Photosystem I (PSI) is one of the two main pigment–protein complexes where the primary steps of oxygenic photosynthesis take place. This review describes low-temperature frequency-domain experiments (absorption, emission, circular dichroism, resonant and non-resonant hole-burned spectra) and modeling efforts reported for PSI in recent years. In particular, we focus on the spectral hole-burning studies, which are not as common in photosynthesis research as the time-domain spectroscopies. Experimental and modeling data obtained for trimeric cyanobacterial Photosystem I (PSI 3 ), PSI 3 mutants, and PSI 3 –IsiA 18 supercomplexes are analyzed to provide a more comprehensive understanding of their excitonic structure and excitation energy transfer (EET) processes. Detailed information on the excitonic structure of photosynthetic complexes is essential to determine the structure–function relationship. We will focus on the so-called “red antenna states” of cyanobacterial PSI, as these states play an important role in photochemical processes and EET pathways. The high-resolution data and modeling studies presented here provide additional information on the energetics of the lowest energy states and their chlorophyll (Chl) compositions, as well as the EET pathways and how they are altered by mutations. We present evidence that the low-energy traps observed in PSI are excitonically coupled states with significant charge-transfer (CT) character. The analysis presented for various optical spectra of PSI 3 and PSI 3 -IsiA 18 supercomplexes allowed us to make inferences about EET from the IsiA 18 ring to the PSI 3 core and demonstrate that the number of entry points varies between sample preparations studied by different groups. In our most recent samples, there most likely are three entry points for EET from the IsiA 18 ring per the PSI core monomer, with two of these entry points likely being located next to each other. Therefore, there are nine entry points from the IsiA 18 ring to the PSI 3 trimer. We anticipate that the data discussed below will stimulate further research in this area, providing even more insight into the structure-based models of these important cyanobacterial photosystems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Site and endmember spectra of terrestrial vegetation and soils for the Colorado Headwaters Ecological Spectroscopy Study, June-July 2025

This dataset provides site and endmember spectra collected during the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign. The site spectra were collected to help validate airborne hyperspectral data acquired by the National Ecological Observatory Network's aerial observation platform (NEON AOP). Endmember spectra were collected to augment existing spectral libraries with additional samples of bare surfaces and non-photosynthetic vegetation. All measurements were acquired with an Analytical Spectral Devices (ASD) FieldSpec4 Hi-Res NG (Next Generation) spectroradiometer, which records radiance at 1nm (nanometer) intervals from the ultraviolet to the short-wave infrared (350-2500 nm). The dataset includes spectra measured at meadow sites where the CHESS team also collected vegetation samples for trait analyses. The site spectra were collected with the ASD FieldSpec4 palm grip attachment using an 8° field-of-view foreoptic. Site spectra are integrated measurements of the entire surface within the foreoptic’s field of view. For site-level spectra, the sun is the illumination source. A Spectralon panel mounted on a tripod was used for instrument optimization and white reference measurements for all site spectra. Site spectra were acquired within two hours of solar noon and within 48 hours of a NEON AOP overflight. Site spectra are labeled by date, sampling area, and site number according to the naming conventions of the CHESS campaign’s data management plan. The dataset also contains endmember spectra in the following categories: photosynthetic vegetation (PV), non-photosynthetic vegetation (NPV), bare (soil/rock), and flowers. Endmember measurements were acquired using either the contact probe or the leaf clip attachments of the ASD FieldSpec4. In these configurations, the bulb inside the spectrometer provides the light source for the measurements. The spectrometer was optimized and white reference measurements were recorded using the circular white pucks attached to the contact probe and leaf clip. Because they do not rely on solar illumination, contact probe and leaf clip measurements were collected during a broader time frame than the palm grip site spectra. Some endmembers were measured at CHESS meadow sites, while others were collected within the larger sampling area or in nearby locations (e.g. Gothic Townsite) with similar characteristics. Radiance, reflectance, and metadata files are split into three subfolders according to measurement type: proximal/palm grip (prx), contact probe (cp), and leaf clip (lc). Radiance spectra are provided in ASD file format (.asd file extension). All ASD files can be opened using the provided scripts. Metadata is provided in two formats: CSV file format (no geolocation) and GEOJSON file format (includes geolocation for each spectra). The dataset includes a set of pre-processed reflectance spectra as CSV files (yyyymmdd_rfl.csv). The python scripts and jupyter notebook used to calculate reflectance spectra from the ASD radiance data is included here and was previously published at: https://doi.org/10.3334/ORNLDAAC/2446. There is also a folder of JPEG photographs corresponding to selected spectra. We include a protocol document with detailed steps for ASD FieldSpec4 assembly and operations. This data additionally contains a file level metadata (flmd.csv) and data dictionary (dd.csv) file. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗

DOE OSTI2023

Enhancement of operational Flexibility of Power Plants Using IN740

Headers are crucial components within diverse industries, especially in the energy sector, as they enable the efficient transfer of fluids. The selection of materials for headers is determined by their specific applications; for example, Grade 91 and Grade 92 steels are commonly utilized. In our research, we recommend the adoption of INCONEL alloy 740 due to its exceptional robustness and heat-resistant characteristics. One critical parameter in header systems is the heat transfer coefficient, which directly influences the efficiency of heat exchange processes and can thereby impact the structural integrity of the headers. This coefficient is closely linked with factors such as the Nusselt number, which is influenced by fluid flow characteristics and thermal properties. The flow direction within headers, whether unidirectional or multidirectional—significantly affects the overall dynamics of heat transfer. This research focuses on exploring the behavior of headers, a specific pipeline system component, using ANSYS simulation software. The study aims to predict heat transfer and mechanical behavior within headers under various conditions through steady-state and transient simulations (parts 1 and 2 of the report). Key parameters such as heat transfer coefficient, velocity, and temperature are examined with the goal of optimizing header design. Part 3 of the report addresses the critical yet underexplored relationship between pressure drop and heat transfer coefficients in the transient flow regime within headers, specifically focusing on smooth horizontal circular tubes. Limited experimental work has been conducted in this area, prompting the need for comprehensive analysis. By leveraging machine learning techniques, this research aims to establish a correlation between pressure drop and heat transfer across various flow conditions, including laminar, transient, quasi-turbulent, and turbulent regimes. The data utilized for this analysis were meticulously gathered from existing literature, capturing simultaneous measurements of pressure drops and heat transfer. Part 4: In the context of power plants, header pipes are essential components that significantly influence system performance by facilitating the collection and distribution of steam. This report highlights the critical role of header pipes in enhancing reliability, efficiency, and overall power plant performance. A key aspect of this investigation is shape optimization, which aims to maximize performance while minimizing material usage. By focusing on shape optimization, this research contributes to improved efficiency and a reduced environmental footprint for power plant installations. The methodology developed in this study emphasizes optimizing header shapes to decrease reliance on expensive alloy materials and lower maintenance costs. Furthermore, a case study was conducted using a header from an operational power plant to validate the proposed optimization techniques. Finally, part 5 addresses the challenges associated with flexible operations in boiler systems, the study outlines several strategies for enhancing the durability and reliability of steam headers. Key approaches include material selection, which involves utilizing advanced materials with superior high-temperature properties and enhanced fatigue resistance to extend the lifespan of steam headers. Design modifications are also recommended, focusing on implementing changes that mitigate thermal stress and cyclic loading to reduce the likelihood of failures under varying operating conditions. Additionally, the study emphasizes the importance of regular inspection and monitoring by establishing rigorous protocols to detect early signs of damage, allowing for timely maintenance and minimizing the risks of catastrophic failures. Furthermore, operational guidelines are developed to minimize the frequency and severity of thermal transients, ensuring stable and efficient operations. Collectively, these strategies provide a robust framework for overcoming the unique challenges posed by flexible operation in boiler systems, ultimately contributing to improved reliability and performance in power plant operations. Through this comprehensive approach, the study not only enhances the understanding of pressure drop and heat transfer relationships but also promotes advancements in design and operation that will benefit the entire power generation industry.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

SIDM Concerto: Compilation and Data Release of Self-interacting Dark Matter Zoom-in Simulations

We present SIDM Concerto: 14 cosmological zoom-in simulations in cold dark matter (CDM) and self-interacting dark matter (SIDM) models based on the Symphony and Milky Way-est suites. SIDM Concerto includes one Large Magellanic Cloud– (LMC-) mass system (host mass ∼10 11 M ⊙ ), two Milky Way (MW) analogs (∼10 12 M ⊙ ), two group-mass hosts (∼10 13 M ⊙ ), and one low-mass cluster (∼10 14 M ⊙ ). Each host contains ≈2 × 10 7 particles and is run in CDM and one or more strong, velocity-dependent SIDM models. Our analysis of SIDM (sub)halo populations over seven subhalo mass decades reveals that (1) the fraction of core-collapsed isolated halos and subhalos peaks at a maximum circular velocity corresponding to the transition of the SIDM cross section from a v −4 to v 0 scaling; (2) SIDM subhalo mass functions are suppressed by ≈50% relative to CDM in LMC, MW, and group-mass hosts but are consistent with CDM in the low-mass cluster host; (3) subhalos’ inner density profile slopes, which are more diverse in SIDM than in CDM, are sensitive to both the amplitude and shape of the SIDM cross section. Our simulations provide a benchmark for testing SIDM predictions with astrophysical observations of field and satellite galaxies, strong lensing systems, and stellar streams. Data products are publicly available at doi:10.5281/zenodo.14933624.

dark matter↗

DOE OSTI2020

Rare earth metals from secondary sources: Review of potential supply from waste and byproducts

Current concerns about lack of diversity in supply of critical metals have spurred research into utilizing domestic sources, particularly from waste streams. Sustainability strategies like urban mining, industrial symbiosis, and the circular economy suggest avenues to realize new supplies of critical metals. In this work we explore the resource and economic potential for extracting rare earth elements (REEs) from industry byproducts (e.g. coal combustion products, red mud) and secondary sources (e.g. waste electronics and light bulbs). Combining materials flow analysis and characterization data, we find that while REE concentrations in waste and byproduct streams are mostly much lower than current REE ores, some secondary sources are richer than ores in high value REEs such as scandium. The quantities of REEs contained in secondary sources could meet current global demand even with low extraction yield rates. Phosphogypsum, coal ash and red mud from aluminum production stand out as promising candidates for recovery due to high concentrations of valuable REEs and sufficient quantities to potentially meet demand. Processes to extract REEs from secondary sources are under development, it is not clear yet which will be profitable at scale and which can be achieved at least environmental impact. This work provides high level guidance on the potential of secondary sources by characterizing quality (concentrations of different rare earths) and quantity (mass of rare earths in global scale wastes and byproducts). This significant first step helps clarify directions for policy and research and development investments.

42 ENGINEERING↗

DOE OSTI2020

Similarities and Differences in the Effects of Toxic Concentrations of Cadmium and Chromium on the Structure and Functions of Thylakoid Membranes in Chlorella variabilis

Trace metal contaminations in natural waters, wetlands, and wastewaters pose serious threats to aquatic ecosystems—mainly via targeting microalgae. In this work, we investigated the effects of toxic amounts of chromium and cadmium ions on the structure and function of the photosynthetic machinery of Chlorella variabilis cells. To halt the propagation of cells, we used high concentrations of Cd and Cr, 50–50 mg L –1 , in the forms of CdCl 2 x 2.5 H 2 O and K 2 Cr 2 O 7 , respectively. Both treatments led to similar, about 50% gradual diminishment of the chlorophyll contents of the cells in 48 h, which was, however, accompanied by a small (~10%) but statistically significant enrichment (Cd) and loss (Cr) of ß-carotene. Both Cd and Cr inhibited the activity of photosystem II (PSII)—but with more severe inhibitions with Cr. On the contrary, the PsbA (D1) protein of PSII and the PsbO protein of the oxygen-evolving complex were retained more in Cr-treated cells than in the presence of Cd. These data and the higher susceptibility of P700 redox transients in Cr-treated cells suggest that, unlike with Cd, PSII is not the main target in the photochemical apparatus. These differences at the level of photochemistry also brought about dissimilarities at higher levels of the structural complexity of the photosynthetic apparatus. Circular dichroism (CD) spectroscopy measurements revealed moderate perturbations in the macro-organization of the protein complexes—with more pronounced decline in Cd-treated cells than in the cells with Cr. Also, as reflected by transmission electron microscopy and small-angle neutron scattering, the thylakoid membranes suffered shrinking and were largely fragmented in Cd-treated cells, whereas no changes could be discerned with Cr. The preservation of integrity of membranes in Cr-treated cells was most probably aided by high proportion of the de-epoxidized xanthophylls, which were absent with Cd. It can thus be concluded that beside strong similarities of the toxic effects of Cr and Cd, the response of the photosynthetic machinery of C. variabilis to these two trace metal ions substantially differ from each other—strongly suggesting different inhibitory and protective mechanisms following the primary toxic events.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Leaf-area index of Oak-Hickory Forest at Missouri Ozark (MOFLUX) site: 2007–2022

This data set contains measurements of leaf-area index (LAI) at the Missouri Ozark (MOFLUX) site during growing seasons from 2007-2022. The MOFLUX site is located in the University of Missouri Baskett Forest, a second growth oak-hickory forest situated in the Ozark Border Region of central Missouri, USA. MOFLUX is part of the AmeriFlux network (site ID: US-MOz) and an eddy covariance tower marks the middle of the site (Figure 1). During 2003, 24 circular vegetation plots (each 0.08 hectares) were established within a ~250 meter (m) radius around the tower. The plots were situated 50 m apart along 5 linear transects radiating out from the flux tower base in southeast, south, southwest, west, and northwest directions. There were 5 plots per transect except for the northwest one, which had only 4 due to the presence of a small pond at the terminus. At weekly intervals during the growing season, leaf-area index measurements were taken within each vegetation plot on the 5 transects running from the central flux tower. A plant canopy analyzer (model LAI-2000 Li-Cor Inc., Lincoln NE) was used to make the LAI measurements. We collected samples to enable measurement of the mean LAI of each transect. LAI observations are useful for understanding vegetation phenology, and to aid in the interpretation of ecosystem gas exchange. This dataset contains one data file in comma separate (.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

ESS-DIVE CSV File Formatting Guidelines Reporting ↗

DOE OSTI2024

Dark Energy Survey Year 6 results: Intra-cluster light from redshift 0.2 to 0.5

Using the full 6 years of imaging data from the Dark Energy Survey, we study the surface brightness profiles of galaxy cluster central galaxies and intra-cluster light. We apply a ‘stacking’ method to over 4000 galaxy clusters identified by the redMaPPer cluster finder in the redshift range of 0.2−0.5. This yields high-signal-to-noise circularly averaged profile measurements of the central galaxy and intra-cluster light out to 1 Mpc from the cluster centre. Using redMaPPer richness as a cluster mass indicator, we find that the brightness of the intra-cluster light has a strong mass dependence throughout the 0.2−0.5 redshift range, and this dependence grows stronger at a larger radius. In terms of redshift evolution, we find some evidence that the central galaxy, as well as the diffuse light within the transition region between the cluster central galaxy and intra-cluster light within 80 kpc from the centre, may be growing over time. At larger radii, more than 80 kpc away from the cluster centre, we do not detect evidence of additional redshift evolution beyond the cluster mass dependence, consistent with the findings from the IllustrisTNG hydrodynamic simulation. We speculate that the major driver of intra-cluster light growth, especially at large radii, is associated with cluster mass growth. Finally, we find that the colour of the cluster central galaxy and intra-cluster light displays a radial gradient that becomes bluer at a larger radius, which is consistent with a stellar stripping and disruption origin of intra-cluster light as suggested by simulation studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Feedback, physics, and forecasts: The emerging paradigm of machine learning-driven battery research

Machine learning (ML) is reshaping how we understand, predict, and optimize electrochemical systems. In batteries, ML accelerates discovery across chemistry, design, and operation by transforming massive experimental and simulated datasets into predictive, interpretable models. This review consolidates a decade of progress in ML-driven battery innovation, from early-cycle feature extraction to operando image analysis and physics-informed modeling. We categorize approaches by data domain and physical fidelity, emphasizing interpretable ML for diagnostics, reinforcement learning for control, and multi-objective optimization for lifetime extension strategies. Additionally, we demonstrate how integrated models accelerate discovery, reduce testing time, and guide sustainable design. Economic analyses furthermore illustrate how these advances can lower cost per cycle and improve circularity. Together, these developments chart a path toward self-optimizing, sustainable battery technologies.

artificial intelligence↗

DOE OSTI2021

IMS Rapid Response FY21 Summary Report for: Integrating Patterned Probes with Four-Dimensional Scanning Transmission Electron Microscopy for Unrivaled Crystallographic Structure Determination in Nanomaterials

The initial goal of our 4-dimensional scanning transmission electron microscopy (4D-STEM)-based project was to develop strain resolution two orders of magnitude better than what is now currently possible with electron-based scattering techniques, all while collecting scattering information from 7 different tilt axes at one time [multi-beam electron diffraction (MBED)1 ] through the development of a new electron probe-forming aperture with non-circular features (patterned probes 2 ). We set out to accomplish this through a collaboration with Drs. Colin Ophus and Ben Savitsky at Lawrence Berkeley Laboratory (they are the world-leading experts in developing the complex computational codes required to perform orientation analysis and quantitative strain mapping on our 4D-STEM data sets. We are motivated to invest in this area as it will be the only technique sensitive enough to perform three- dimensional automated crystallographic orientation mapping (ACOM) and strain mapping for materials exposed to external stimulus (a focus of our larger efforts).

36 MATERIALS SCIENCE↗

DOE OSTI2024

Life-Cycle Assessment of Sustainable Aviation Fuel Derived from Paper Sludge

Converting waste paper sludge to sustainable aviation fuel (SAF) offers a circular economy strategy to decarbonize the aviation sector. Here, this study develops a life-cycle assessment (LCA) for converting high-ash paper sludge to SAF in the U.S. using a catalytic sugar upgrading system that consists of ash removal, enzymatic hydrolysis, dehydration, aldol condensation, and hydroprocessing. The LCA is coupled with a process simulation for an industrial-scale biorefinery based on experimental data. We quantified the carbon intensity as 35.7–41.8 gCO 2 eq MJ –1 SAF (–636 to –584 gCO 2 eq per dry kg paper sludge) with acetone as a solvent, renewable fuel, and biobased chemicals; this is further reduced to 5.1–11.1 gCO 2 eq MJ –1 (–925 to –873 gCO 2 eq per dry kg paper sludge) if ash is recycled and used for substituting cement. Converting 1 dry kg paper sludge to SAF with acetone, renewable fuel, and biobased chemicals (–925 to –584 gCO 2 eq) is more climate beneficial than landfilling without landfill gas recovery (791 gCO 2 eq) and with landfill gas recovery (–294 gCO 2 eq). More than 330 million gallons of SAF can be produced annually (>4 million dry t paper sludge/year in the U.S.), resulting in a reduction of 2–7 million tCO 2 eq.

09 BIOMASS FUELS↗

DOE OSTI2024

Opportunities for Process Intensification with Membranes to Promote Circular Economy Development for Critical Minerals

Critical minerals are essential to the future of clean energy, especially energy storage, electric vehicles, and advanced electronics. In this paper, we argue that process systems engineering (PSE) paradigms provide essential frameworks for enhancing the sustainability and efficiency of critical mineral processing pathways. As a concrete example, we review challenges and opportu-nities across material-to-infrastructure scales for process intensification (PI) with membranes. Within critical mineral processing, there is a need to reduce environmental impact, especially con-cerning chemical reagent usage. Feed concentrations and product demand variability require flex-ible, intensified processes. Further, unique feedstocks require unique processes (i.e., no one-size-fits-all recycling or refining system exists). Membrane materials span a vast design space that allows significant optimization. Therefore, there is a need to rapidly identify the best opportunities for membrane implementation, thus informing materials optimization with process and infrastructure scale performance targets. Finally, scale-up must be accelerated and de-risked across the materials-to-process levels to fully realize the opportunity presented by membranes, thereby fostering the development of a circular economy for critical minerals. Tackling these challenges requires integrating efforts across diverse disciplines. We advocate for a holistic molecular-to-systems perspective for fully realizing PI with membranes to address sustainability challenges in critical mineral processing. The opportunities for PI with membranes are excellent applications for emerging research in machine learning, data science, automation, and optimization.

Dougher, Molly↗

DOE OSTI2021

First coupled GENE–XGC microturbulence simulations

Covering the core and the edge region of a tokamak, respectively, the two gyrokinetic turbulence codes Gyrokinetic Electromagnetic Numerical Experiment (GENE) and X-point Gyrokinetic Code (XGC) have been successfully coupled by exchanging three-dimensional charge density data needed to solve the gyrokinetic Poisson equation over the entire spatial domain. Certain challenges for the coupling procedure arise from the fact that the two codes employ completely different numerical methods. This includes, in particular, the necessity to introduce mapping procedures for the transfer of data between the unstructured triangular mesh of XGC and the logically rectangular grid (in a combination of real and Fourier space) used by GENE. Constraints on the coupling scheme are also imposed by the use of different time integrators. First, coupled simulations are presented. We have considered collisionless ion temperature gradient turbulence, in both circular and fully shaped plasmas. Coupled simulations successfully reproduce both GENE and XGC reference results, confirming the validity of the code coupling approach toward a whole device model. Here, many lessons learned in the present context, in particular, the need for a coupling procedure as flexible as possible, should be valuable to our and other efforts to couple different kinds of codes in pursuit of a more comprehensive description of complex real-world systems and will drive our further developments of a whole device model for fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Hydrometallurgical Recycling of Black Mass of Spent Lithium-Ion Batteries Using Methanesulfonic Acid: Leaching, Kinetic Studies, and Potential for Total Recovery of Valuable Components

Methanesulfonic acid (MSA) exhibits several advantageous properties rendering it a promising candidate for circular hydrometallurgical processes. These properties include a high acidity (pKa = - 1.9) comparable to that of classical mineral acids as well as biodegradability, high stability, and high solubility of metal-MSA complexes in aqueous solutions. In this study, MSA was employed as a lixiviant for the leaching of metals (lithium, nickel, cobalt, and manganese) from the black mass of spent lithium-ion batteries (LIBs). The effect of various parameters, including MSA concentration, H 2 O 2 concentration, temperature, and pulp density, was systematically investigated. Under the optimized conditions (1.5 M MSA, 0.2 M H 2 O 2 , 60 °C, and 50 g/L pulp density), quantitative leaching of lithium was achieved within 30 min, while for nickel and cobalt it was after 2 h, and 4 h for manganese leaching. The leaching kinetics of Li, Ni, Co, and Mn were studies using the shrinking particle models (SPM) and the Avrami model. The results indicated that the Avrami model provided the best fit to the kinetic data, with apparent activation energies of 46.81 kJ/mol for Li, 58.61 kJ/mol for Ni, 59.69 kJ/mol for Co, and 58.86 kJ/mol for Mn, within the temperature range of 25-70 °C (except for Li, which was analyzed in the range of 25-60 °C), consistent with chemical reaction control. Subsequently, residual contaminants in the leaching residue were eliminated through pyrolysis. The quantitative leaching of metals in MSA solution (a green lixiviant), combined with the pyrolytic treatment of leaching residues, represents a circular strategy for the total recovery of valuable components from the black mass of spent LIBs.

25 ENERGY STORAGE↗