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DOE OSTI2024

Learning a general model of single phase flow in complex 3D porous media

Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics—in particular, confinement effects which vary across the nanoscale to the microscale. While numerical simulation is possible, the computational cost is prohibitive for realistic domains, which are large and complex. Although machine learning (ML) models have been proposed to circumvent simulation, none so far has simultaneously accounted for heterogeneous 3D structures, fluid confinement effects, and multiple simulation resolutions. By utilizing numerous computer science techniques to improve the scalability of training, we have for the first time developed a general flow model that accounts for the pore-structure and corresponding physical phenomena at scales from Angstrom to the micrometer. Using synthetic computational domains for training, our ML model exhibits strong performance (R 2 = 0.9) when tested on extremely diverse real domains at multiple scales.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Effectiveness of street trees in reducing air temperature and outdoor heat exposure in Las Vegas

Urban greening and especially tree planting strategies are being widely planned and implemented to mitigate urban overheating and thermal stress in many urban areas. However, the effectiveness of these strategies depends on multiple factors, including urban morphology, environmental conditions, and tree characteristics. This study investigates the effects of street tree planting strategies on air temperature and outdoor heat exposure in Las Vegas by combining an urbanized mesoscale climate model coupled to a multi-layer street tree model (Weather Research and Forecasting-BEP-Tree; Δ x = 900 m) with a microscale pedestrian heat exposure model (Temperatures of Urban Facets for Pedestrian; Δ x = 1 m). A series of simulations are conducted for July and August 2022. Large city-wide increases of a drought tolerant tree species cool air temperature mainly during the nighttime (up to 1.5 °C), with daytime effects being limited due to leaves shedding sensible instead of latent heat as stomata close in response to high vapor pressure deficits. Increased evaporative cooling is achieved with a different tree species (double at night, and reaching 0.4 °C during the day), but water requirements increase threefold. Despite their relatively small effect on air temperature during the day, trees provide significant shade by intercepting solar radiation, reducing mean radiant temperature (up to 16 °C) and enhancing outdoor thermal comfort, a major benefit of street trees in hot arid climates. The nighttime cooling of trees and the daytime reduction of radiant loading show potential to reduce the heat-related health impacts. Our results highlight the need to evaluate the effects of street trees on a case-by-case basis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Increasing aggregate size reduces single-cell organic carbon incorporation by hydrogel-embedded wetland microbes

Abstract Microbial degradation of organic carbon in sediments is impacted by the availability of oxygen and substrates for growth. To better understand how particle size and redox zonation impact microbial organic carbon incorporation, techniques that maintain spatial information are necessary to quantify elemental cycling at the microscale. In this study, we produced hydrogel microspheres of various diameters (100, 250, and 500 μm) and inoculated them with an aerobic heterotrophic bacterium isolated from a freshwater wetland (Flavobacterium sp.), and in a second experiment with a microbial community from an urban lacustrine wetland. The hydrogel-embedded microbial populations were incubated with 13C-labeled substrates to quantify organic carbon incorporation into biomass via nanoSIMS. Additionally, luminescent nanosensors enabled spatially explicit measurements of oxygen concentrations inside the microspheres. The experimental data were then incorporated into a reactive-transport model to project long-term steady-state conditions. Smaller (100 μm) particles exhibited the highest microbial cell-specific growth per volume, but also showed higher absolute activity near the surface compared to the larger particles (250 and 500 μm). The experimental results and computational models demonstrate that organic carbon availability was not high enough to allow steep oxygen gradients and as a result, all particle sizes remained well-oxygenated. Our study provides a foundational framework for future studies investigating spatially dependent microbial activity in aggregates using isotopically labeled substrates to quantify growth.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Mechanisms enabling reconfigurability and long-term retention in vanadium oxide electrochemical memory

Phase coexistence in nanoscale electrochemical random-access memory (ECRAM) has recently been demonstrated to enable both information storage and extraordinary reconfigurability. These proof-of-principle demonstrations have left the mechanistic details of such a process unresolved. Particularly, the mechanisms that stabilize the multiple phases, and the underlying processes behind sustained memory retention, remain unclear, and are necessary to design such devices. Here we report microscale ECRAM devices composed of V⁢O𝑥, which enables us to directly probe the active region in an operando fashion using optical techniques. Using Raman mapping, we show the phase coexistence driven by the electrochemical injection of O vacancies to be spatially uniform (i.e., with no filaments). The stability was observed to be unusually long, with 1% loss over 14 years in ambient conditions. First-principles calculations of the oxygen vacancy formation energies in V⁢O 𝑥 further support the thermodynamic coexistence of multiple V⁢O 𝑥 phases and clarify the origin of the observed long-term retention in the ECRAM devices. Further, we demonstrate single devices that can be voltage programmed to exhibit synaptic, neuronal, and reconfigurable logic gate functionalities. Furthermore, we not only uncover the phase coexistence mechanism that may help device design, but also demonstrate the circuit-level applications of reconfigurability.

Electrical conductivity↗

DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗

DOE OSTI2024

In-Situ Characterization Tools for Evaluating Radiation Tolerance and Elemental Migration in Perovskites

This paper discusses the in-situ characterization tools designed to assess radiation tolerance and elemental migration in perovskite materials. With the increasing use of perovskites in various technological applications, understanding their response to radiation exposure is paramount. Ion Beam Induced Charge (IBIC) emerges as a powerful tool for investigating the radiation tolerance of perovskites at the microscale. By employing focused ion beams, IBIC allows for the spatial mapping of charge carriers, offering insights into the material's electronic response to radiation-induced defects. This technique enables researchers to pinpoint areas of enhanced or suppressed charge collection, providing valuable information on the perovskite's intrinsic properties under irradiation. Rutherford Backscattering Spectrometry (RBS) complements the study by offering a quantitative analysis of elemental migration in perovskite materials. Through the precise measurement of backscattered ions, RBS provides a detailed understanding of the elemental composition and distribution within the perovskite lattice after radiation exposure. The integration of IBIC and RBS techniques in in-situ experiments enhances the comprehensive characterization of radiation effects on perovskites.

ion beams↗

DOE OSTI2025

Interactions between macro‐ and micro‐climate: Effects on phenolic compound production in Nardus stricta at high elevations

Abstract Phenolic compounds are key to plant defence, offering protection as antioxidants, UV shields, and antimicrobials. Their production is largely shaped by environmental conditions. It is believed that plants at lower elevations increase phenolic content to counter herbivory, while those at higher elevations rely on phenolics to manage abiotic stresses, such as climate variability. Microhabitat warming also affects phenolic levels, but responses differ, depending on broader climatic contexts: plants in warmer, lower‐elevation environments show limited adaptability, whereas high‐elevation plants demonstrate greater plasticity. Despite the importance of these environmental interactions, many small‐scale abiotic studies lack sufficient spatial replication across broader gradients like elevation or latitude, while large‐scale studies frequently overlook microscale factors. This study investigated the effects of macroclimate factors and microhabitat warming on phenolic production in Nardus stricta across five semi‐natural grassland sites (1546–1875 m a.s.l.) in Portugal's Serra da Estrela. Warming was simulated using open‐top chambers over two growing seasons, after which leaf samples were analysed for phenolic compounds, and soil nutrients were measured. The N. stricta plants at the highest elevation site contained significantly higher leaf flavonoid concentrations. Microhabitat warming led to a significant decrease in flavonoid concentrations, but only at the highest elevation site. These effects occurred independently of soil nutrient levels, suggesting direct thermal effects or stress responses might be involved. Our findings highlight the complex interactions between macro‐ and microenvironmental factors in shaping plant chemistry, underscoring critical considerations for plant resilience in the face of climate change. This understanding is essential for developing strategies to support plant and ecosystem adaptation to changing climates.

Moreira, X. [Misión Biológica de Galicia (MBG‐CSIC↗

DOE OSTI2024

Phased array-based nonlinear wave mixing technique: Application to lack-of-fusion porosity characterization in additively manufactured metals

The objective of this research is to demonstrate the effectiveness of a phased array-based nonlinear wave mixing technique to characterize internal, localized microscale damage in an additively manufactured (AM) component. By using phased arrays for the generation of the incident waves, it is possible to produce a nonlinear wave mixing scanning technique without the need for immersion or changing coupling conditions. The phased arrays can be configured to generate incident waves in multiple directions that meet the resonance conditions required for nonlinear wave mixing at a variety of internal locations. This allows for the scanning of a specimen without the removal and re-coupling of the source transducers, leading to greater scanning speed and repeatability. To demonstrate the accuracy of this phased array wave mixing approach, measurements of acoustic nonlinearity in an AM component are first made with a bulk wave second harmonic generation through thickness measurement. Next, nonlinear wave mixing measurements are made with single element transducers to confirm the sensitivity of the proposed nonlinear wave mixing approach to lack-of-fusion porosity in AM metals. Finally, phased arrays are used to highlight the effectiveness of the proposed nonlinear wave mixing technique in these same AM components.

Acoustics↗

DOE OSTI2024

Kink bands promote exceptional fracture resistance in a NbTaTiHf refractory medium-entropy alloy

Single-phase body-centered cubic (bcc) refractory medium- or high-entropy alloys can retain compressive strength at elevated temperatures but suffer from extremely low tensile ductility and fracture toughness. We examined the strength and fracture toughness of a bcc refractory alloy, NbTaTiHf, from 77 to 1473 kelvin. This alloy’s behavior differed from that of comparable systems by having fracture toughness over 253 MPa·m 1/2 , which we attribute to a dynamic competition between screw and edge dislocations in controlling the plasticity at a crack tip. Whereas the glide and intersection of screw and mixed dislocations promotes strain hardening controlling uniform deformation, the coordinated slip of <111> edge dislocations with {110} and {112} glide planes prolongs nonuniform strain through formation of kink bands. These bands suppress strain hardening by reorienting microscale bands of the crystal along directions of higher resolved shear stress and continually nucleate to accommodate localized strain and distribute damage away from a crack tip.

36 MATERIALS SCIENCE↗

DOE OSTI2025

3D polycatenated architected materials

Architected materials derive their properties from the geometric arrangement of their internal structural elements. Their designs rely on continuous networks of members to control the global mechanical behavior of the bulk. Here, in this study, we introduce a class of materials that consist of discrete concatenated rings or cage particles interlocked in three-dimensional networks, forming polycatenated architected materials (PAMs). We propose a general design framework that translates arbitrary crystalline networks into particle concatenations and geometries. In response to small external loads, PAMs behave like non-Newtonian fluids, showing both shear-thinning and shear-thickening responses, which can be controlled by their catenation topologies. At larger strains, PAMs behave like lattices and foams, with a nonlinear stress-strain relation. At microscale, we demonstrate that PAMs can change their shapes in response to applied electrostatic charges. The distinctive properties of PAMs pave the path for developing stimuli-responsive materials, energy-absorbing systems, and morphing architectures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Factors Controlling Electrochemistry-Induced Deposition of a Zeolitic Imidazolate Framework-8 Film on Underlying Substrates

This paper discusses factors controlling electrochemistry-induced deposition of a zeolitic imidazolate framework-8 (ZIF-8) film on a planar substrate that is placed under an electrode. This method, which was recently demonstrated by us [T. Ito, et al. Cryst. Growth Des., 23, 6369 (2023)], provides a simple means to form a ZIF-8 film having lateral dimensions replicating those of a working electrode on an underlying substrate. We reported the effects of applied cathodic potential, electrode–substrate distance, and deposition time on the film formation, and proposed a mechanism involving cathodic base generation at a working electrode that promoted ligand deprotonation to form intermediate species, followed by their diffusion toward an underlying substrate. Here, we discuss details on the deposition mechanism by investigating the influences of other factors on the film deposition. We have investigated the effects of precursor concentration on film formation, and clarified that O 2 is a probase, rather than H 2 O. We have also shown the influences of substrate surface properties controlled by self-assembled monolayers on film thickness and morphology. Most notably, we successfully demonstrated the formation of microscale ZIF-8 films using an ultramicroelectrode, revealing the applicability of the electrochemistry-induced method for micropatterned film deposition on an underlying substrate.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Comparative Assessment of U-Net-Based Deep Learning Models for Segmenting Microfractures and Pore Spaces in Digital Rocks

Segmentation of high-resolution X-ray microcomputed tomography (µCT) images is crucial in digital rock physics (DRP), affecting the characterization and analysis of microscale phenomena in the porous media. The complexity of geological structures and nonideal scanning conditions pose significant challenges to conventional image segmentation approaches. Motivated by the recent increasing popularity of deep learning (DL) techniques in image processing, this work undertakes a comparative study of DL models, specifically U-Net and its variants, for segmenting multiple targets with distinguished features in digital rocks, including discrete fracture networks (DFNs), pore spaces, and solid rock. Particularly, DFNs have a smaller volumetric fraction over others, bringing in a substantial challenge of imbalanced segmentation. The primary focus is to evaluate the architecture and feature enhancement strategies of various DL models, including U-Net, attention U-Net, residual U-Net, U-Net++, and residual U-Net++. The models were designed as 2.5D, utilizing a central 2D image and its two adjacent upper and lower 2D images as input to provide a pseudo-3D context. In addition, because the ground truth of segmentation was unknown for real-world digital rocks, we created a benchmark data set following the inverse operations of segmentation. The data synthesis started from the label images (i.e., solid rock, pore spaces, and DFNs), followed by simulating partial volume blurring, adding random background noise, and introducing ring artifacts to mimic real raw X-ray µCT images. The data set, which included various rock types (i.e., sandstone and artificial data), scanning resolution, and magnitudes of noise and artifacts, was divided into training and testing data sets with a 90% and 10% ratio, respectively. Moreover, in addition to the conventional pixel-wise evaluation metrics, the physics-based metric of the lattice-Boltzmann method (LBM) simulated permeability provided more comprehensive assessments. The results demonstrated that the residual connections, nested architectures, and redesigned skip connections contribute to the model performance and give the residual U-Net++ the highest accuracy. The improvements were mainly on the boundaries and small targets, especially the DFNs, which dominate the interconnectivity and therefore affect the permeability greatly. This study also rigorously evaluated the efficiency and generalization of each model, demonstrating that the sophisticated architectures achieved excellent practicability and maintained robust performance on completely unseen data, ensuring their suitability for diverse and challenging DRP applications.

58 GEOSCIENCES↗

DOE OSTI2024

Learning a General Model of Single Phase Flow in Complex 3D Porous Media

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

A Multiphysics Thermoelastoviscoplastic Damage Internal State Variable Constitutive Model including Magnetism

We present a macroscale constitutive model that couples magnetism with thermal, elastic, plastic, and damage effects in an Internal State Variable (ISV) theory. Previous constitutive models did not include an interdependence between the internal magnetic (magnetostriction and magnetic flux) and mechanical fields. Although constitutive models explaining the mechanisms behind mechanical deformations caused by magnetization changes have been presented in the literature, they mainly focus on nanoscale structure–property relations. A fully coupled multiphysics macroscale ISV model presented herein admits lower length scale information from the nanoscale and microscale descriptions of the multiphysics behavior, thus capturing the effects of magnetic field forces with isotropic and anisotropic magnetization terms and moments under thermomechanical deformations. For the first time, this ISV modeling framework internally coheres to the kinematic, thermodynamic, and kinetic relationships of deformation using the evolving ISV histories. For the kinematics, a multiplicative decomposition of deformation gradient is employed including a magnetization term; hence, the Jacobian represents the conservation of mass and conservation of momentum including magnetism. The first and second laws of thermodynamics are used to constrain the appropriate constitutive relations through the Clausius–Duhem inequality. The kinetic framework employs a stress–strain relationship with a flow rule that couples the thermal, mechanical, and magnetic terms. Experimental data from the literature for three different materials (iron, nickel, and cobalt) are used to compare with the model’s results showing good correlations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Geophysical Signatures of Crack Network Coalescence in Rocks at Multiple Length Scales

The main goal of the research project was to identify the geophysical signatures of fracture growth in natural rocks by utilizing novel geophysical techniques. The research objectives were to (a) investigate the potential for geophysical methods to determine when cracks initiate, the types and locations of propagated cracks, and the coalescence of networks of cracks in natural rocks at multiple scales, (b) determine how damage at the microscale evolved into damage at the macroscale and then link the microscopic and macroscopic observations, (c) quantify crack coalescence in rocks under realistic stress conditions using coupled mechanical-geophysical-optical visualization, and (d) identify the precursors in geophysical signals to crack coalescence. The following research thrusts were explored to achieve the research objectives: (1) uniaxial compression testing of rock specimens with and without a set of pre‐existing flaws and (2) triaxial compression testing of natural rock specimens. These thrusts allowed for exploring fracturing in rocks under realistic in situ environments and at multiple scales. This project provided educational opportunities for nine graduate and undergraduate students and resulted in 27 peer-reviewed publications. This first research thrust focused on investigating the micromechanics of fractures in rocks through uniaxial compression testing combined with advanced geophysical and imaging techniques, specifically acoustic emission (AE) monitoring, ultrasonic imaging, and 2-dimensional Digital Image Correlation (2D-DIC). By examining damage processes under time-independent and time-dependent loading conditions, insights into damage localization, crack initiation, and fracturing mechanisms were gained. It was observed that the AE signals and the strain-based measurements directly reflect the state of damage in the rock specimen and could be used to identify the cracking levels, such as the crack initiation (CI) and crack damage (CD), and the mode of deformation. A novel calibration apparatus was developed to enhance the accuracy of AE sensors, allowing for the estimation of key parameters such as magnitude, source dimension, stress drop, and radiated seismic energy associated with the fractures. The findings highlighted significant variations in the temporal evolution of AE source parameters during the primary, secondary, and tertiary stages of creep, identifying tensile cracking as the primary deformation mode. The second research thrust focused on enhancing the understanding of fracturing processes in natural rocks through triaxial compression testing, real-time AE monitoring, and ultrasonic monitoring. We investigated the impact of various factors such as fracture propagation regimes, injection parameters, rock types, and pre-existing conditions on the hydraulic fracture (HF) behavior using scaled true-triaxially loaded specimens of Barre granite and Lyons sandstone. Custom sensor housing facilitated concurrent active and passive monitoring to analyze hydro-mechanical responses and microseismicity associated with different HF scenarios. A coupled investigation of passive microseismicity and active signal attributes permitted a detailed comprehension of the various HF processes (aseismic deformation, fracture initiation and propagation, fluid permeation, and leak-off) and their dependence on the specific rock type. The findings of this research demonstrated the effectiveness of AE monitoring techniques in providing valuable insights into the impact of various factors on the behavior and dynamics of HF processes. The advancements in monitoring techniques, offering a more thorough and precise approach, represent a significant step towards optimizing HF practices and ensuring sustainable resource extraction.

58 GEOSCIENCES↗

DOE OSTI2024

A Multiphysics Multiscale Simulation Platform for Damage, Environmental Degradation, and Life Prediction of CMCs in Extreme Environments

This project successfully developed a multiphysics, multiscale computational framework to enhance the design and development of CMCs, with a focus on modeling highly nonlinear, time-dependent damage mechanisms and material degradation under extreme conditions, such as those experienced in turbine service environments. The project made significant advances in improving our understanding of progressive damage, oxidative degradation, and time-dependent inelastic deformation in CMCs, with particular attention to the role of uncertainties in predictions. Key outcomes include the integration of advanced material characterization, uncertainty quantification, and multiphysics constitutive models to predict the behavior of CMCs over their service life. A novel multiscale methodology was employed, which integrated microscale constituent behaviors with structural-scale responses, enabling the manufacturing defects in the microstructure that are prone to damage nucleation. Through the development of DL algorithms, the project advanced the prediction of damage initiation and crack propagation, taking into account the defect morphology and statistical variations across multiple scales. The framework was rigorously validated using thermomechanical experiments, which tested CMCs under various mechanical loadings at elevated temperatures, further enhancing the model's predictive capability. Overall, the research outcomes have provided a more accurate, reliable method for predicting CMC component life, significantly advancing material design, and improving component reliability in extreme environments. This work has strong implications for the optimization of turbine components and other high-performance applications where CMCs are used.

03 NATURAL GAS↗

DOE OSTI2024

A Multifunctional Isostructural Bilayer Oxygen Evolution Electrode for Durable Intermediate-Temperature Electrochemical Water Splitting

The overarching goal of the proposed research is to address SOEC’s degradation problem by advancing a new isostructural highly electrocatalytically active bilayer oxygen evolution reaction (OER) electrode, consisting of a LSCF (La 1-x Sr x Co 1-y Fe y O 3-δ ) core and a SCT (SrCo 0.9 Ta 0.1 O 3-δ ) shell, to achieve high and sustainable rate of oxygen evolution matching operating current densities without encountering delamination. To realize this goal, the project has adopted a combined experimental and theoretical approach to conduct research in the following six areas closely associated with SOPO tasks: 1) Development of electrocatalytically active bilayer oxygen electrodes (SOPO task-1) 2) Development of new symmetric three electrode cell (STEC) methodology to extract electrokinetic data of oxygen electrodes (SOPO task-2) 3) Quantification of electrokinetics of bilayer oxygen electrodes and correlation with degradation and delamination (SOPO task-2) 4) Performances of bilayer oxygen electrodes under fuel cells and electrolyzers modes (SOPO task-3) 5) Microscale modeling of oxygen electrode/electrolyte interface in solid oxide electrolysis cells (SOPO task-4) 6) Prediction of crack growth rate at oxygen electrode/electrolyte interface in solid oxide electrolysis cells (SOPO task-4)

08 HYDROGEN↗

DOE OSTI2025

Characterization of Arsenic and Selenium in Coal Fly Ash to Improve Evaluations for Disposal and Reuse Potential (Final Technical Report)

Coal fly ash is a high volume waste material that is discarded in landfills and surface water impoundments across the U.S. and is also widely recycled for a variety of applications. The leaching of potential of contaminants of concern, such as arsenic (As) and selenium (Se), is often the driver of risk assessments for coal ash disposal and reuse. The extent of leachable As and Se depends on several factors related to environmental conditions and fly ash characteristics. Previous studies employed various methods to delineate the concentration, chemical form, and distribution of As and Se in fly ash materials. However, few studies have attempted to directly correlate these properties to mobilization parameters relevant to disposal and reuse. Instead, the coal residuals industries often rely upon standardized leaching protocols that can be laborious or involve hazardous chemicals. The goals of the project were to: 1) Develop and evaluate a characterization protocol that can be used to screen fly ash samples for leachability of As and Se; 2) Characterize As, Se, and associated constituents of fly ash particles at multiple length scales (nanometer to micrometer) to determine if elemental associations differ as a function of the resolution of characterization; and 3) Establish a predictive model for the chemical composition of coal ash produced annually at major U.S. coal fired power facilities on 50-year national coal supply records. For the first objective, we performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic coal regions. For this work, we assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition (LOI) and pH. The results of regression models indicated that major elements (Fe, Ca, Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As, but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash. For the second objective, we utilized nanoscale 2-D imaging (30-50 nm spot size) with the Hard X-ray Nanoprobe (HXN) in combination with microprobe X-ray capabilities (~5 µm resolution) to determine As and Se elemental associations in fly ash particles. Speciation of As and Se was also measured at the nano- to microscale with X-ray absorption spectroscopy. The enhanced resolution of HXN showed As and Se that were diffusely located around or comingled with Ca- and Fe-rich particles. The results also showed nanoparticles of Se attached to the surface of fly ash grains. Overall, a comparison of As and Se species across scales highlights the heterogeneity and complexity of chemical associations for these trace elements of concern in coal fly ash. For the final objective, we developed a predictive model for major element composition of coal ash in reserve at disposal sites of major U.S. coal fired power plants. This model was constructed from coal purchase records of 705 power stations from 1973-2022 and was trained on coal ash composition data showing that coal ash elemental composition is strongly associated with the source of feedstock coal. The model showed regional shifts in the major element contents of ash produced by power plants in the last 50 years, particularly for calcium and iron (expressed as %CaO and %Fe 2 O 3 ), as coal-fired power stations changed their source of coal over this time frame. Our approach enables an estimation of coal ash chemical composition that is stored in waste impoundments at individual power stations. Such information can help delineate the regional market potential for material applications that would utilize coal ash harvested from disposal sites across the U.S.

01 COAL, LIGNITE, AND PEAT↗