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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Modulated Synthesis of Metal‐Organic Frameworks through Tuning of the Initial Oxidation State of the Metal

Modulated solvothermal synthesis and other alterations of synthetic conditions have been used to control metal‐organic framework (MOF) crystallinity, porosity, and other properties. However, so far these changes have mostly been limited to changes in solvent, pH, or modulating acid type or concentration. In this work, we introduce a new method for the tuning of MOF synthesis: modulation through alteration of the metal source's initial oxidation state. By choosing a metal source that should be reduced or oxidized at high temperature in the solvent, metal concentration can be started at zero for initially insoluble starting materials and then increased as the metal reacts with the solvent, slowing and altering crystallization compared to standard MOF solvothermal synthesis. This concept is demonstrated through the synthesis of PCN‐47, PCN‐48, and PCN‐49, MOFs with distinct structures and porosities synthesized from the same metal and ligand with the metal initially in different oxidation states.

Bosch, Mathieu↗
DOE OSTI2020

Relating the depth of the water table to the depth of weathering

Weathering of bedrock creates and occludes permeability, affecting subsurface water flow. Often, weathering intensifies above the water table. On the other hand, weathering can also commence below the water table. To explore relationships between weathering and the water table, a simplified weathering model for an eroding hillslope was formulated that takes into account both saturated and unsaturated subsurface water flow (but does not fully account for changes in dissolved gas chemistry). The phreatic line was calculated using solutions to mathematical treatments for both zones. In the model, the infiltration rate at the hill surface sets both the original and the eventual steady-state position of the water table with respect to the weathering reaction front. Depending upon parameters, the weathering front can locate either above or below the water table at steady state. Erosion also affects the water table position by changing porosity and permeability even when other hydrological conditions (e.g. hydraulic conductivity of parent material, infiltration rate at the surface) do not change. The total porosity in a hill (water storage capacity) was found to increase with infiltration rate (all else held constant). Furthermore, this effect was diminished by increasing the erosion rate. We also show examples of how the infiltration rate affects the position of the water table and how infiltration rate affects weathering advance.

58 GEOSCIENCES↗
DOE OSTI2015

CO 2 mineralization in volcanogenic sandstones: geochemical characterization of the Etchegoin formation, San Joaquin Basin

Abstract Volcanogenic sandstones are typically rich in volcanic rock fragments that can provide reactive minerals for CO 2 mineralization in a scenario of CO 2 sequestration. To quantitatively evaluate the extent and time scale of CO 2 mineralization in potential reservoir formations, we characterized example high‐porosity volcanic sand from the San Joaquin Valley of southern Central California. Samples were collected from the volcanic‐rich members of the Etchegoin Formation in the San Joaquin Basin near Coalinga, California. Thin sections made from these samples were examined under petrographic microscope to identify mineral compositions, and then scanning electron microscopy (SEM) and energy dispersive x‐ray spectroscopy (EDX) were used to gather quantitative information on mineral abundances, distribution, and reactive surface areas. Porosity and permeability were also measured using core plugs made from outcrop samples. Results show that the Etchegoin volcanic sandstone has a high percentage (10–15%) of reactive minerals (pyroxenes, Fe‐Ti spinel and clays), and high reactive surface areas at about 1 m 2 /kg. Reactive transport modeling is conducted and shows that these reactive minerals could mineralize 92% of injected and capillary‐trapped CO 2 within 1000 years of injection. Possible effects of heterogeneity on CO 2 injection and mineralization are also studied using the reactive transport code TOUGHREACT. Vertical heterogeneity of mineralogy and hydrology increases both CO 2 injectivity and mineralization. Available volcanogenic sandstones worldwide like the Etchegoin sandstone are summarized from the literature, with formations from the western USA that have CO 2 sequestration potential emphasized.© 2015 Society of Chemical Industry and John Wiley & Sons, Ltd

Zhang, Shuo↗
DOE OSTI2017

Numerical investigation of Lower Tuscaloosa Sandstone and Selma Chalk caprock under geological CO 2 sequestration conditions: mineral precipitation and permeability evolution

Abstract A numerical model was developed using CrunchFlow to simulate reactive transport and porosity and permeability changes of sandstone and carbonate rock samples taken from the Lower Tuscaloosa Formation and the Selma Chalk Formation, Jackson County, MS, USA. The model predicted a permeability decrease from 2190 mD to 2038 mD for the Lower Tuscaloosa Sandstone sample in a static batch reactor after 180 days of exposure to CO 2 ‐saturated brine, which is consistent with measured permeability results. The model predicted a negligible permeability change from 2.00 mD to 2.08 mD for the Selma Chalk carbonate sample after 180 days of exposure to CO 2 ‐saturated brine. Based on model prediction, key mineral dissolution and precipitation reactions in the Lower Tuscaloosa Sandstone sample include dissolution of quartz, chlorite, and feldspar, as well as precipitation of amorphous silica and kaolinite. For the Selma Chalk carbonate sample, key predicted reactions include dissolution of calcite, quartz and chlorite, and precipitation of kaolinite and amorphous silica. Initial porosity, initial feldspar content and the exponent n value (related to pore structure and tortuosity) used in permeability calculations were three important factors affecting permeability evolution of sandstone samples under CO 2 sequestration conditions. The small permeability change predicted for both the Lower Tuscaloosa Sandstone and the Selma Chalk caprock after exposure to CO 2 ‐saturated brine suggests that poro‐permeability changes during CO 2 injection into the Lower Tuscaloosa Formation are not likely to significantly affect reservoir and seal quality. © 2017 Society of Chemical Industry and John Wiley & Sons, Ltd.

Zhang, Liwei↗
DOE OSTI2023

Impact of aquifer properties on the extent and timeline of CO 2 trapping

Abstract Geologic CO 2 sequestration in porous saline aquifers is a promising approach to reducing atmospheric concentrations of CO 2 . Reactive transport simulations provide the opportunity to analyze which factors influence geochemical reactivity in the reservoir, understand those most important for promoting CO 2 trapping, and assess individual sites. Field‐scale aquifer characterization is time and resource intensive such that here, reactive transport simulations are leveraged to enhance understanding of selected aquifer properties including porosity, permeability, depth of storage, and carbonate mineralogy on the overall CO 2 trapping potential to better select sites promoting geochemical reactivity for CO 2 trapping. There are different mechanisms for sequestrating CO 2 . Once injected, CO 2 will dissolve into the brine to create an acidic environment, resulting in the dissolution of pre‐injection formation minerals. Released ions can reprecipitate as secondary minerals. The dissolved CO 2 and mineralized CO 2 are considered as a more secure form of CO 2 trapping in this study compared to the free supercritical CO 2 . Here, a framework leveraging a controlled set of field scale simulations is developed to facilitate rapid, optimized site selection. Simulations vary aquifer properties to understand the impact of each unique property on CO 2 trapping, tracking, and comparing the amount of supercritical, aqueous, and mineralized CO 2 . The rate at which the CO 2 injected into the aquifer is converted to aqueous or mineralized CO 2 is newly defined here as the sequestration efficiency and used to compare simulation results. The reservoir depth and fraction of carbonate minerals in the formation are shown to be more important factors than reservoir porosity and permeability in affecting CO 2 trapping. However, the impact of aquifer properties on the evolution of injected CO 2 depends on the stage of the sequestration project. © 2023 Society of Chemical Industry and John Wiley & Sons, Ltd.

Energy & Fuels↗
DOE OSTI2024

Geochemical assessment of mineral sequestration of carbon dioxide in the midcontinent rift

Abstract This study examines the potential of Midcontinent Rift rocks to facilitate long‐term CO 2 sequestration by providing the necessary Ca and Mg for carbonate mineralization. Surface samples were collected from the Oronto and Bayfield‐Jacobsville Groups around Lake Superior and used for petrography and X‐ray diffraction to determine their mineral composition. Also, X‐ray fluorescence was also used to assess their bulk chemical composition. The samples were then exposed to CO 2 and deionized water in Teflon‐lined vessels at 90°C, and the resulting leachate fluids were analyzed for the cation released during the testing. SEM microscopy was used to examine the samples for potential mineralization of carbonate minerals. The Oronto Group sediments consist primarily of feldspathic to feldspathic lithic arenites with a chlorite‐dominated matrix, and the primary porosity is blocked by calcite and hematite cement. The Bayfield–Jacobsville sequences are porous quartz arenites to feldspathic quartz arenites that do not contain significant accumulation of Ca‐, Mg‐, and Fe‐bearing minerals. The leachate fluids obtained from Oronto Group samples exhibit a maximum Ca release rate (5.2 × 10 −4 mole/cm 2 .day), indicating rapid calcite cement dissolution and increased porosity and permeability. SEM/EDS microanalysis revealed areas where pore‐filling calcite was preferentially dissolved. Longer‐term rock‐water reactions resulted in induced carbonate mineralization, as evidenced by calcite crystals observed in a sample reacted for 102 days. © 2024 Society of Chemical Industry and John Wiley & Sons, Ltd.

Energy & Fuels↗
DOE OSTI2025

Linking Lattice Strain and Fractal Dimensions to Non‐monotonic Volume Changes in Irradiated Nuclear Graphite

Graphite's resilience to high temperatures and neutron damage makes it vital for nuclear reactors, yet irradiation alters its microstructure, degrading key properties. We used small- and wide-angle X-ray scattering to study neutron-irradiated fine-grain nuclear graphite (Grade G347A) across varied temperatures and fluences. Results show significant shifts in internal strain and porosity, correlating with radiation-induced volume changes. Notably, porosity volume distribution (fractal dimensions) follows non-monotonic volume changes, suggesting a link to the Weibull distribution of fracture stress.

X-ray scattering↗
DOE OSTI2024

Pore Structures in Detritusphere of Soils Under Switchgrass and Restored Prairie Vegetation Community

Root detritusphere, that is, the soil in the vicinity of decomposing root residues, plays an important role in soil microbial activity and C sequestration. Pore structure (size distributions and connectivity of soil pores) in the detritusphere serves as a major driver for these processes and, in turn, is influenced by the physical characteristics of both soil and roots. This study compared pore structure characteristics in the root detritusphere of soils of contrasting texture and mineralogy subjected to > 6 years of contrasting vegetation: monoculture switchgrass and polyculture prairie systems. Soil samples were collected from five experimental sites in the US Midwest representing three soil types. Soil texture and mineralogy were measured using a hydrometer and x-ray powder diffraction, respectively. The intact cores were scanned with x-ray computed micro-tomography to identify visible soil pores, biopores, and particulate organic matter (POM). We specifically focused on pore structure within the detritusphere around the POM of root origin. Results showed that the detritusphere of coarser textured soils, characterized by high sand and quartz contents, had lower porosity in the vicinity of POM compared with finer textured soils. POM vicinities in finer textured soils had high proportions of large (> 300 μm diameter) pores, and their pores were better connected than in the coarser soils. Lower porosity in the outer (> 1 mm) parts of the detritusphere of switchgrass than of prairie suggested soil compaction by roots, with the effect especially pronounced in the coarser soils. Here, the results demonstrated that soil texture and mineralogy played a major, while vegetation played a more modest, role in defining the pore structure in the root detritusphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Oxides and Nitrides with Asymmetric Pore Structure from Block Copolymer Co–Assembly and Non–Solvent Induced Phase Separation

Materials combining an asymmetric pore structure with mesopores everywhere enable high surface area accessibility and fast transport, making them attractive for e.g., energy conversion and storage applications. Block copolymer (BCP)/inorganic precursor co-assembly combined with non-solvent induced phase separation (NIPS) provides a route to materials in which a mesoporous top surface layer merges into an asymmetric support with graded porosity along the film normal and mesopores throughout. Here, the co-assembly and non-solvent-induced phase separation (CNIPS) of poly(isoprene)-b-poly(styrene)-b-poly(4-vinylpyridine) (ISV) triblock terpolymer and titanium dioxide (TiO 2 ) sol-gel nanoparticlesare reported. Heat-treatment in air results in free-standing asymmetric porous TiO 2 . Further thermal processing in ammonia results in free-standing asymmetric porous titanium nitride (TiN). processing changes alter structural membrane characteristics is demonstrated. Changing the CNIPS evaporation time results in various membrane cross-sections ( finger-like to sponge-like). Further, oxide and nitride material composition, crystallinity, and porosity are tuned by varying thermal processing conditions. Finally, thermal processing condition effects are probed on phase-pure asymmetric nitride membrane behavior using cyclic voltammetry to elucidate their influence, e.g., on specific capacitance. Results provide further insights into improving asymmetric and porous materials for applications including energy conversion and storage, separation, and catalysis and motivate a further expansion of CNIPS to other (in)organic materials.

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

Construction of Nitrogen-abundant Graphyne Scaffolds via Mechanochemistry-Promoted Cross-Linking of Aromatic Nitriles with Carbide Toward Enhanced Energy Storage

The 2D graphyne-related scaffolds linked by carbon–carbon triple bonds have demonstrated promising applications in the field of catalysis and energy storage due to their unique features including high conductivity, permanent porosity, and electron-rich properties. However, the construction of related scaffolds is still mainly limited to the cross-linking of CaC 2 with multiple substituted aromatic halogens and there is still a lack of efficient methodology capable of introducing high-concentration heteroatoms within the architectures. The development of alternative and facile synthesis procedures to afford nitrogen-abundant graphyne materials is highly desirable yet challenging in the field of energy storage, particularly via the facile mechanochemical procedure under neat and ambient conditions. Here, in this study, graphyne materials with abundant nitrogen-containing species (nitrogen content of 6.9–29.3 wt.%), tunable surface areas (43–865 m 2 g -1 ), and hierarchical porosity are produced via the mechanochemistry-driven pathway by deploying highly electron-deficient multiple substituted aromatic nitriles as the precursors, which can undergo cross-linking reaction with CaC 2 to afford the desired nitrogen-doped graphyne scaffolds efficiently. Unique structural features of the as-synthesized materials contributed to promising performance in supercapacitor-related applications, delivering high capacitance of 254.5 F g -1 at 5 mV s -1 , attractive rate performance, and good long-term stability.

25 ENERGY STORAGE↗
DOE OSTI2023

Multi–Modular Design of Stable Pore–Space–Partitioned Metal–Organic Frameworks for Gas Separation Applications

Pore space partition (PSP) is an effective materials design method for developing high-performance small-pore materials for storage and separation of gas molecules. The continued success of PSP depends on broad availability and judicious choice of pore-partition ligands and better understanding of each structural module on stability and sorption properties. Here, by using substructural bioisosteric strategy (sub-BIS), a dramatic expansion of pore-partitioned materials is targeted by using ditopic dipyridyl ligands with non-aromatic cores or extenders, as well as by expanding heterometallic clusters to uncommon nickel–vanadium and nickel–indium clusters rarely known before in porous materials. The dual-module iterative refinement of pore-partition ligands and trimers leads to remarkable enhancement of chemical stability and porosity. Here a family of 23 pore-partitioned materials synthesized from five pore-partition ligands and seven types of trimeric clusters is reported. New materials with such compositionally and structurally diverse framework modules reveal key factors that dictate stability, porosity, and gas separation properties. Among these, materials based on heterometallic vanadium–nickel trimeric clusters give rise to the highest long-term hydrolytic stability and remarkable uptake capacity for CO 2 , C 2 H 2 /C 2 H 4 /C 2 H 6 , and C 3 H 6 /C 3 H 8 hydrocarbon gases. Here, the breakthrough experiment shows the potential application of new materials for separating gas mixtures such as C 2 H 2 /CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Pore-Scale Simulation of Intragranular Diffusion: Effects of Incomplete Mixing on Macroscopic Manifestations

Diffusive mass transfer into and out of intragranular micropores ("intragranular diffusion") plays an important role in the large-scale transport of some groundwater contaminants. We are interested in understanding the combined effect of pore-scale advection and intragranular diffusion on solute transport at the effective porous medium scale. To study this problem, we have developed a three-dimensional pore-scale model of fluid flow and solute transport that incorporates diffusion into and out of intragranular pore spaces. Our model is based on the Smoothed Particle Hydrodynamics (SPH) simulation method, which represents fluid and solid phases by a mesh-free particle discretization. In the pore spaces, fluid flow is simulated by discretizing the Navier-Stokes equations using the SPH approach. Solute transport is represented by advection, diffusion within the fluid phase, and diffusion between the fluid and solid phases. Our model is implemented on large-scale parallel computing hardware, allowing us to simulate millions of computational particles and represent fully three-dimensional systems of pores and grains with arbitrarily complex physical geometry. We have used this model system to perform numerical experiments using various model porous media systems, which allows us to draw comparisons between macroscopic measures computed from the pore-scale simulations (such as breakthrough curves) and those predicted by macroscopic formulations that assume complete mixing over the representative volume. In this paper we present results of 3D simulations of pore-scale flow and transport, including cases with and without intragranular diffusion, in two model porous media, one with randomly-packed uniform spherical grains and a second with randomly-packed spheres drawn from a binary grain size distribution. Breakthrough curves were computed from the 3D simulations at various transport distances. Comparable breakthrough curves were computed using 1D macroscopic models with parameters determined independently to the degree possible. Based on comparisons of the pore-scale and macroscopic model results, we draw two primary conclusions. First, non-Fickian behavior is persistent and ubiquitous at the scales considered, and most cases are better represented by a multi-rate mass transfer model even when there is no distinct secondary porosity (i.e., no intragranular diffusion). This suggests that diffusive mass transfer processes between preferential flow paths and relatively immobile zones within the primary porosity may have significant impact on transport, particular in low-concentration tails. Second, the application of mass transfer rate parameters based on an assumption of well-mixed concentrations at the pore-scale tend to overestimate the amount of mass transfer that occurs in heterogeneous pore geometries in which preferential flow leads to incomplete pore-scale lateral mixing.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2026

Process-driven roadmap for depositing super duplex stainless steel via wire Arc additive manufacturing

Here, this study systematically investigates the effects of shielding gas, bead spacing, weld mode, and travel speed on the phase balance, porosity, and hardness of wire arc additively manufactured (WAAM) super duplex stainless steel (ER2594). Robotic WAAM was employed to fabricate multilayer walls under systematically varied process conditions, followed by phase transformation simulations, X-ray computed tomography (XCT), electron backscatter diffraction (EBSD), and microhardness evaluation. Thermodynamic simulations predicted rapid cooling of AM process can suppress the potential formation of deleterious precipitates which was later validated via cross-sectional microstructure analyses of printed samples. XCT revealed porosity levels below 0.2% for all deposits, with reduced travel speed significantly lowering defect volume. Microstructural analyses revealed the evolution of various austenite precipitates, including grain boundary austenite (GBA), Widmanstätten austenite (WA), and intergranular austenite (IGA), sequentially upon cooling of the ferrite phase. Among all process parameters, weld transfer mode exhibited the strongest influence on phase balance; pulsed mode promoted higher ferrite retention (~ 36%) compared to RapidX mode. No consistent relationship between stabilized phase fraction and captured microhardness was observed. This work provides critical insights for optimizing WAAM parameters to control phase balance and mechanical performance, which is essential for producing high-integrity super duplex stainless-steel components for nuclear and marine applications.

Grain orientation↗
DOE OSTI2021

Laboratory Evaluation of the Thermal Breakout Method for Maximum Horizontal Stress Measurement

Measuring in situ stress is essential for many problems in geomechanics, and the maximum horizontal stress is the most difficult to constrain. We are developing an extension of the breakout method to measure maximum horizontal stress in regions where natural breakouts do not occur. In the novel thermal breakout method, additional compression which leads to breakout development is induced by heating the borehole wall. In the present study, we validated the method experimentally in a true-triaxial apparatus on samples with predrilled boreholes. Two rocks were selected for laboratory testing: high-porosity Berea sandstone and low-porosity Niagaran dolomite. Prior to main true-triaxial tests, we carried out standard testing to characterize the strength, elasticity and thermal properties. The true-triaxial experiments consisted of: (1) room-temperature tests where samples were first loaded mechanically until the breakout formed, and (2) elevated-temperature tests where samples were loaded mechanically within the elastic range with additional compression induced thermally. Breakout initiation was monitored by acoustic emission sensors mounted on the pistons that applied horizontal stresses. Furthermore, the magnitude of induced thermal stress was calculated from temperature measurements around the borehole wall. In both rock types, we created thermally induced breakouts and examined analytical expressions to constrain maximum horizontal stress based on strength, elastic and thermal properties of the rocks.

58 GEOSCIENCES↗
DOE OSTI2020

Prediction of gas hydrate saturation using machine learning and optimal set of well-logs

We report resistivity and acoustic logs are widely used to estimate gas hydrate saturation in various sedimentary systems using one of the two popular methods ((1) acoustic velocity and (2) electrical resistivity), but the limitations of these two methods are often overlooked, which include (i) well-specific calibration of empirical exponents in the electrical resistivity method, (ii) assumption of known pore morphology for gas hydrates in the acoustic velocity method, and (iii) presence of unknown mineralogy and bulk modulus terms in the acoustic velocity method. NMR-density porosity-derived gas hydrate saturation based on the analysis of the transverse magnetization relaxation time (T2) is considered the most precise method, but acquisition of NMR-based logs is limited at relatively recent drilled sites; additionally, its use in conventional oil and gas reservoirs is not that common due to higher cost and operational deployment limitations associated with acquiring NMR well-logs. This study proposes a new method that predicts gas hydrate saturation (S h ) for any well using porosity, bulk density, and compressional wave (P wave) velocity well-logs with neural network (or stochastic gradient descent regression) without any well-specific calibration and/or other aforementioned shortcomings of the existing methods. The method is developed by examining the underlying dependency between S h and different combinations of well-logs, chosen from 6 routine logs, with 12 different machine learning (ML) algorithms. The accuracy of the proposed method in predicting S h is ~ 84%, which is better than the accuracy of seismic and electrical resistivity methods (≤ 75%) per the results reported by three different studies. The robustness of the method in the specific case of permafrost-associated gas hydrates is demonstrated with well-log data from two wells drilled on the Alaska North Slope.

58 GEOSCIENCES↗
DOE OSTI2024

A mineral precipitation model based on the volume of fluid method

A novel volume of fluid method is presented for mineral precipitation coupled with fluid flow and reactive transport. The approach describes the fluid-solid interface as a smooth transitional region, which is designed to provide the same precipitation rate and viscous drag force as a sharp interface. Specifically, the governing equation of mineral precipitation is discretized by an upwind scheme, and a rigorous effective viscosity model is derived around the interface. The model is validated against analytical solutions for mineral precipitation in channel and ring-shaped structures. It also compares well with interface tracking simulations of advection-diffusion-reaction problems. Here, the methodology is finally employed to model mineral precipitation in fracture networks, which is challenging due to the low porosity and complex geometry. Compared to other approaches, the proposed model has a concise algorithm and contains no free parameters. In the modeling, only the pore space requires meshing, which improves the computational effciency especially for low-porosity media.

58 GEOSCIENCES↗
DOE OSTI2025

Multiscale Characterization of Additive Manufacturing Components with Computed Tomography, 3D X-ray Microscopy, and Deep Learning

Additive manufacturing (AM) facilitates the creation of complex-geometry parts, driving advancements in lightweight aerospace components, high-efficiency engine cooling channels, and customized medical implants. However, ensuring the quality and reliability of AM parts remains challenging due to internal defects, surface irregularities, porosity, and residual trapped powder, which are often inaccessible to traditional inspection methods. Recent developments in X-ray computed tomography (XCT) and 3D X-ray microscopy (XRM), particularly systems equipped with resolution-at-a-distance (RaaD™) capabilities, enable high-resolution, non-destructive evaluation of AM components across multiple scales, from sub-micrometer to macroscopic levels. This paper explores modern XCT and XRM techniques for multiscale characterization of AM parts, focusing on their ability to detect and analyze defects such as porosity, cracks, inclusions, and surface roughness, while offering insights into defect formation mechanisms, material properties, and process-induced variations. The integration of deep learning (DL) frameworks, including Simurgh, DeepRecon, and DeepScout, enhances XCT/XRM workflows by reducing scan times, improving resolution recovery, and enabling accurate defect detection even with limited projection data. These DL-based methods overcome limitations of traditional reconstruction techniques, enabling faster, more reliable characterization of dense materials like Inconel 718 and novel alloys such as AlCe. Applications include process parameter optimization, high-throughput quality control, and multistage AM process evaluation, with DL-enhanced workflows accelerating analysis times from weeks to days. Correlative imaging approaches further validate XCT and XRM data against scanning electron microscopy (SEM) images of physically sectioned samples, confirming the accuracy of DL-based reconstructions and enabling comprehensive defect analysis. While challenges remain in generalizing DL models to diverse materials and imaging conditions, improvements in resolution, noise reduction, and defect detection highlight the transformative potential of these methods. This multiscale and correlative approach enables precise identification and correlation of microstructural features with the overall performance of AM components. By integrating advanced XCT, XRM, and DL techniques, this paper demonstrates a significant leap forward in AM characterization, offering valuable insights into the relationships between processing parameters, microstructure, and part performance, and driving innovations that enhance the quality and reliability of AM products for demanding industrial applications.

Additive manufacturing↗
DOE OSTI2018

Coupled Processes Modeling in Rock Salt and Crushed Salt Including Halite Solubility Constraints: Application to Disposal of Heat-Generating Nuclear Waste

This work presents numerical modeling of coupled thermal, hydraulic and mechanical processes in rock salt and crushed salt considering halite solubility constraints. The TOUGH-FLAC simulator is used, with a recently enhanced Equation-Of-State module that includes the thermodynamic properties of aqueous fluids of variable salinity. Laboratory and field scale tests performed on rock salt and crushed salt under temperature gradients are modeled first to evaluate the capabilities of the simulator to reproduce important features, such as porosity changes induced by halite dissolution/precipitation, and brine and heat migration. Since the results are quite satisfactory, the simulator is used to predict the long-term response of a generic salt repository for heat-generating nuclear waste. To evaluate the impacts of halite solubility on the predictions, two simulations that respectively consider or neglect solubility constraints are performed. In the scenario studied, the results are not significantly affected by dissolution/precipitation, and only some differences are observed due to changes in porosity, but the dominating processes remain the same. Finally, with the new provisions, TOUGH-FLAC is more complete in terms of processes occurring around a heat-releasing nuclear waste package and can therefore provide more accurate predictions of the long-term performance of a nuclear waste repository in salt formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗