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At least 217 records · Page 12

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↗

Modeling of deposit formation in mesoporous substrates via atomic layer deposition: Insights from pore‐scale simulation

Atomic layer deposition (ALD) has been a promising technique in fabricating membranes and tuning their properties with a precision at the atomic level. Fabrication of zeolitic imidazolate framework (ZIF) membranes using the ligand-induced permselectivation (LIPS) method starts with the formation of an oxide in a mesoporous substrate by ALD and is followed by the transformation of this oxide to ZIF using imidazolate vapor treatment. The objective of the ALD step is to block the mesopores with a thin deposit, that is, one with small penetration depth and small thickness on the top surface of the substrate. Unlike typical ALD on nonporous substrates, where all available sites react per ALD cycle, thin deposit formation in a mesoporous substrate requires that only a small fraction of the available deposition sites (i.e., close to the substrate surface) is subjected to ALD. Consequently, reactant dosing and duration of pulses are important process variables which, together with diffusion and reaction kinetics determine the deposit structure. Quantitative understanding of the interplay of these variables and phenomena can enable the rational design of ALD within mesoporous substrates. Here, we extend our earlier modeling effort considering the coexistence of ALD both inside the pores and on the external surface of the substrate. Finite-volume based models were developed and validated to simulate the two distinct modes of deposition cycle by cycle. The total mass uptake of the substrate with ALD cycles can be predicted using the combined surface deposition and pore reaction–diffusion models as affirmed by in situ quartz crystal microbalance experimental data. The ALD reactor model combined with the deposition model can accurately capture the number of ALD cycles needed to block the pores of the substrate. Based on the model, we designed a modified ALD process and examined the performance of the corresponding LIPS membranes. Furthermore, the present modeling work provides a new understanding of the deposit formation via ALD within mesoporous substrates for a variety of membrane applications.

atomic layer deposition↗

Microfracture-pore structure characterization and water-rock interaction in three lithofacies of the Lower Eagle Ford Formation

The microfracture-pore structures and water-rock interactions of eight samples of three typical lithofacies (three limestone, three wackestone, and two mudstone) from the Lower Eagle Ford Formation have been investigated using an integrated methodology. The methods used were X-ray diffraction (XRD), total organic carbon (TOC) content, pyrolysis, thin-section petrography, scanning electron microscopy (SEM), mercury intrusion porosimetry (MIP), spontaneous water imbibition, and water vapor & nitrogen physisorption. Petrophysical properties such as organic richness, maturity, mineral composition, types and patterns of microfractures and pores, porosity, pore-throat size distribution, pore size distribution, pore connectivity, water adsorption and desorption behavior were determined from these methods, and the results compared among the three lithofacies. For example, the three limestone EAS samples and three wackestone DM samples show a low porosity range from 2.02–3.35%, whereas the two mudstone VRU samples exhibit a much large average porosity of 11.7% by MIP results. Nitrogen physisorption results show that pore size distributions have a good similarity in N2 adsorption volume for the samples with similar lithology. Microfractures are morphologically divided into seven types, with their definitions & pictorial examples presented and possible formation mechanisms proposed. In addition, the water vapor physisorption behavior and their controlling factors are discussed. Here, the water adsorption capacity shows a positive relationship (R 2 = 0.90) with clay content and a negative relationship (R 2 = 0.99) with carbonate content. In general, this integrated study of microfracture-pore structure characterization and water-rock interaction provides some insights of water vapor adsorption behavior in different lithofacies and whether microfractures could be an important pathway for fluid flow.

58 GEOSCIENCES↗

Derivation of A Representative Elementary Volume (REV) for Upscaled Two-Phase Flow in Porous Media

Relative permeability plays an important role in the upscaling of multiphase flow in porous media from the pore scale to the Darcy scale. The entire concept of relative permeability is contingent on the existence of a representative elementary volume (REV). As we move to smaller samples to measure relative permeability, such as with digital core analysis, the concept of a classical REV has become increasingly unlikely when using the conventional approach to defining a representative volume. The “‘conventional”’ understanding of an REV is that a large enough volume must be considered such that spatial variability averages out. In digital rock methods, such as pore-scale simulations based on micro-computed tomography (CT) images, the domain size is typically 2 to 4 mm. This is approximately the length scale of a single-phase flow REV using the classic REV approach. However, the single-phase perspective does not consider the complex dynamics and fluctuations often observed in multiphase flow systems, even at centimeter-scale experiments and/or simulations. A fundamental question is, therefore, whether the domain size commonly used in digital rock simulations can provide a consistent energy budget such that the concept of relative permeability exists. Based on first principles, relative permeability accounts for the rate of energy dissipated in a stationary process. If the dynamics are fluctuating, the energy dissipated can vary but will average out over a long enough timescale. The key to determining the validity of the relative permeability is the timescale of the measurement, not the spatial scale. The conventional REV theory assumes that spatial, temporal, and ensemble averages are equivalent in an ergodic system, but it does not provide a way to test this assumption. We provide a formal way to identify the timescale where the relative permeability accurately captures energy dissipation as a way to validate relative permeability measurements and quantitatively assess their accuracy. This result will be tested for a practical SCAL test, determining how long a flow experiment needs to be run to accurately characterize the rate of energy dissipation by the flow. The outcome will be a best practice guide for the determination of relative permeability from core-scale experiments and/or digital core simulations that ensure the energy budget is fully accounted for in the relative permeability coefficient.

Mcclure, James [Virginia Tech, Blacksburg]↗

The application of synchrotron micro-computed tomography to characterize the three-dimensional microstructure in irradiated nuclear fuel

This research demonstrated the first time that synchrotron X-ray micro-computed tomography (μ-CT) was utilized to analyze the three-dimensional (3-D) morphology of the microstructure of irradiated nuclear fuel. Both absorption contrast and propagation-based phase contrast enhanced μ-CT techniques were evaluated. Porosity and phase region volumes were determined in neutron irradiated uranium 10 wt.% zirconium (U-10Zr) using propagation-based phase contrast enhanced μ-CT. Volumes were determined by image processing software and algorithms, with the porosity volume subsequently compared to the ASTM E562 method. The 3-D porosity of a small region (~ 8 x 10 5 µm 3 ) located in the intermediate fuel redistribution zone that was removed via a focused ion beam was determined to be 7.2% via image processing. A detailed 3-D analysis of the porosity with respect to volume and morphology was provided. Five growth stages of pore evolution were observed including: nucleation, growth, coalescence, interconnected porosity, and extended/interconnected porosity. Four distinct phase regions were identified, including the pores, via both absorption contrast and propagation-based phase contrast enhanced μ-CT. A quantitative comparison of fuel swelling between this localized microscopic U-10Zr fuel region, previously irradiated in the Fast Flux Test Facility, and historic U-10Zr fuels irradiated in the Experimental Breeder Reactor-II (EBR-II) was conducted. It was determined that for similar burnups, the localized swelling in this microscopic fuel region was 7.7%, which was approximately one-half of the value of the macroscopic swelling reported in EBR-II irradiated fuel. With the advent of new specimen preparation tools for irradiated materials, as well as advances in characterization techniques, researchers can now obtain previously inaccessible microstructural insight into irradiated fuels. This possibility naturally lends itself to improved fuel performance models for the nuclear community.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Unique Conductivity Behavior in Water-In-Salt Electrolytes Driven by Ion Clusters

Understanding and predicting ion transport in aqueous electrolytes are crucial for advanced energy storage and biophysics, and many emergent technologies yet remain elusive. Herein, we introduce a unified framework to quantitatively describe and predict electrolyte conductivity that shifts from conventional molar concentration-based metrics to a volume fraction-based approach. Through analyzing a variety of electrolyte solutions via this perspective, we observe a universal conductivity peak at a 37% volume fraction. Small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations reveal that nanometer-scale ion clusters drive this general behavior. Moreover, key geometric features of the ion transport pathwayssuch as pore size, tortuosity, and connectivityfollow a consistent dependence with respect to the volume fraction, reinforcing the argument for the universal conductivity trend. This paradigm shift opens new avenues for designing high-performance electrolytes and provides transformative insights for advancing studies in many fields, wherein molecular aggregates dictate transport properties.

Nguyen, Huong T. D.↗

Transport Simulations on Scanning Transmission Electron Microscope Images of Nanoporous Shale

Digital rock physics is an often-mentioned approach to better understand and model transport processes occurring in tight nanoporous media including the organic and inorganic matrix of shale. Workflows integrating nanometer-scale image data and pore-scale simulations are relatively undeveloped, however. In this paper, a workflow is demonstrated progressing from sample acquisition and preparation, to image acquisition by Scanning Transmission Electron Microscopy (STEM) tomography, to volumetric reconstruction to pore-space discretization to numerical simulation of pore-scale transport. Key aspects of the workflow include (i) STEM tomography in high angle annular dark field (HAADF) mode to image three-dimensional pore networks in µm-sized samples with nanometer resolution and (ii) lattice Boltzmann method (LBM) simulations to describe gas flow in slip, transitional, and Knudsen diffusion regimes. It is shown that STEM tomography with nanoscale resolution yields excellent representation of the size and connectivity of organic nanopore networks. In turn, pore-scale simulation on such networks contributes to understanding of transport and storage properties of nanoporous shale. Interestingly, flow occurs primarily along pore networks with pore dimensions on the order of tens of nanometers. Smaller pores do not form percolating pathways in the sample volume imaged. Apparent gas permeability in the range of 10−19 to 10−16 m2 is computed.

42 ENGINEERING↗

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↗

Pore Resolved Simulations of Joule Heating in Fibrous Media using an Embedded Boundary Method

Joule heating has been regarded as an energy-efficient and sustainable method for heating materials and gases at large scales. The modeling of local temperature effects at pore-resolved scales for such systems, however, has been difficult to achieve due to challenges in coupling thermo-chemical processes in complex porous media and in large representative volume elements (RVEs). To this end, we developed an electro-thermal model at the pore scale to study Joule heating effects in large heterogeneous systems with different microstructures. This was achieved using the level set method to implicitly delineate distinct regions within the domain, and an embedded boundary method to facilitate heat exchange across the fluid-solid interface. Moreover, we applied this method to investigate unsteady non-linear electro-thermal effects in non-woven fibrous graphite conductors for RVEs with characteristic lengths of 2 mm, with different fiber orientations, porosity (80% – 90%) and fiber diameters (10 – 20µm). The coupled equations were solved numerically and they produced peak temperatures greater than 2000 K resulting in heating rates as high as 80,000 K/s. Moreover, the results depended strongly on the microstructure of the fiber skeleton and current density. Geometries with large fibers (∼ 20µm) had the highest average and peak temperatures with the mean temperature increasing by 3.9 % while the peak temperature increased by 9.9 %. Anisotropic domains on the other hand had the lowest mean and peak temperatures with peak and mean temperatures of 2293 K and 1437.7K respectively representing a corresponding 12.1% and 5.1% drop in the temperatures. An increase in porosity from 80% to 90%, however, led to an increase in the peak temperature by 5.1%.

Joule heating↗

Reconstructing porous media using generative flow networks

One area of intense scientific interest for the study of sandstones, carbonates, and shale at the pore scale is the use of limited image and petrophysical data to generate multiple realizations of a rock’s pore structure. Such images aid efforts to quantify uncertainty in petrophysical properties, including porosity–permeability transforms. We develop and evaluate a deep learning-based method to synthesize porous media volumes using a so-called generative flow model trained on x-ray microscope images of rock texture and pore structure. These models are optimized on a log-likelihood objective and they synthesize large and realistic three-dimensional images. Further, we demonstrate the rapid generation of sandstone image volumes that display realism as gauged by quantitative comparison of topological features using Minkowski functionals of porosity, specific surface area, and the Euler–Poincaré characteristic (i.e., pore connectivity). We also evaluate the single-phase permeability using Navier–Stokes and lattice Boltzmann methods and show that transport properties of the generated samples match measured trends.

58 GEOSCIENCES↗

Method for micromolding a polymeric membrane having a pore array

A method for micro-molding a polymeric membrane and including pouring a predetermined volume of curable polymer unto a micro-fabricated mold having a post array with pillars, and overlaying the polymer with a support substrate. A spacer, such as a rubber spacer, is placed in contact with the support substrate and a force is applied to an exposed side of the spacer to compress the support substrate and the polymer together. While applying the force, the polymer is cured on the mold for a predetermined time period and at a predetermined temperature to form a polymeric membrane having a pore array with a plurality of pores corresponding to the plurality of pillars of the post array. The polymeric membrane is removed from the support substrate.

36 MATERIALS SCIENCE↗

Electrolyte-phobic Surface for the Next-Generation Nanostructured Battery Electrodes

Nanostructured electrodes are among the most important candidates rationally designed to enable high capacity battery chemistry. Nanostructures can solve issues such as the volume change and mechanical fragmentations. However, the high surface area they usually possess would decrease the Coulombic efficiencies, since the side chemical reactions scale with surface area. Moreover, electrodes comprised of nanomaterials have significant intakes of liquid electrolytes, which reduces the overall energy density and increases the cost of the battery. Here we present a new strategy of limiting effective surface area by introducing an “electrolyte-phobic surface”. In this study, a porous Si anode functions as a model material to demonstrate this concept. Silicon boasts high theoretical capacity, but experiences large volume change during its lithiation and delithiation processes. Porous Si can address this volume change problem with the buffer effect of its inner pores. However, porous silicon shows low initial Coulombic efficiencies and high irreversible lithium loss, owing to its intrinsic high surface area. In this report, a covalently linked perfluorinated surface coating layer on porous Si particles serves as an electrolyte-phobic protection layer, minimizing the accessible surface area for the electrolytes, decreasing the side reactions between the electrolyte and Si surface, and thus significantly enhancing the initial Coulombic efficiencies, up to ~88% compared to ~60% for the pristine porous silicon. Meanwhile, the electrolyte-phobic protection layer of Si particles keeps the silicon surface compatible with the conventional polyvinylidene fluoride (PVDF) binder, which helps to stabilize the Si electrode for long-term battery cycling.

Qian, Chenxi↗

Pore-scale visualization of natural hydrate-bearing sediments

Accurate modeling of gas hydrate reservoir productivity and geomechanical risks associated with subsurface dissociation of natural gas hydrates (NGH) requires the determination of model parameters through physical testing on natural hydrate-bearing sediments (HBS). This involves investigating the hydro-mechanical behavior of undisturbed hydrate samples from nature under in situ conditions using pressure core characterization and analysis, which provides a unique opportunity for research. By employing state-of-the-art micro computed tomography imagery on cryogenically preserved, hydrate-bearing sediment samples, we can determine hydrate saturation as well as permeability with and without the presence of hydrates in the sediment. Furthermore, utilizing a machine learning based image segmentation technique, it is possible to extract pore space and grain information. Subsections of the entire image volume were used to determine anisotropic permeabilities using a finite-difference method Stokes solver (FDMSS). Additionally, permeability measurements on whole pressure and temperature preserved hydrate-bearing core were analyzed by utilizing the National Energy Technology Laboratory’s (NETL) Pressure Core Characterization and X-ray CT Visualization Tool (PCXT) to manipulate, cut, and analyze pressure preserved sediment. Permeabilities were measured under a broad range of vertical stress states to simulate expected pressure changes during production scenarios, and the results show that permeabilities derived from images are in agreement with those from traditional core derived experiments. The collected stress-dependent permeability, permeability anisotropy, and corresponding gas hydrate saturations provide valuable input into numerical simulations of reservoir productivity. These properties have been proven to be key parameters determining a long-term reservoir response under depressurization.

Liu, Mengwei [Oak Ridge Institute for Science and ↗

Pore-scale simulation of multiphase flow and reactive transport processes involved in geologic carbon sequestration

Multiphase flow and reactive transport are two essential physicochemical processes that govern the effectiveness of geological carbon sequestration (GCS). The interaction and feedback among different phases and components during intricate physicochemical processes hold great significance in understanding CO 2 sequestration. Pore-scale simulations can account for multiphase flow and reactive transport processes in porous media and obtain spatial distributions of parameters (density, velocity, concentration, etc.) in the pore space as well as their temporal evolutions. This proves especially valuable considering that experiments can be hindered by constraints in spatial and temporal resolution. The comprehensive insights garnered from pore-scale research can be leveraged for continuum modeling using the representative elementary volume (REV) concept. In this contribution, four sequential mechanisms of CO 2 -brine-rock interaction in three zones delineated by CO 2 saturation are elaborated to elucidate complicated physicochemical processes involved in GCS, which are followed by general descriptions of mathematical equations and pore-scale numerical methods. In addition, as interested and commonly encountered processes, leakage risks during GCS and CO 2 -enhanced oil recovery (CO 2 -EOR) processes are presented. The existing challenges and future directions are discussed for both the performance of the pore-scale models and the current gaps in the field of GCS. Importantly, we expect that this review will prove beneficial for researchers interested in pore-scale simulations, GCS, and related disciplines.

58 GEOSCIENCES↗

Relating phase transitions to pore size distributions and mechanical mortar properties in CSA-OPC-C$ based systems – The potential impact of delayed straetlingite formation

The scope of this research is to investigate the performance evolution of five ternary CSA-OPC-Cs systems. Time resolved thermodynamic modeling was employed to gain insight into changes in the volume fractions of the hydrating pastes and link these changes to trends in the pore size distributions of the mortars. Pore solution analyses were performed to investigate which hydrates have the potential to exert high crystallization pressures. In three out of five blends the resulting tensile stress exceeded the tensile strength of the materials, resulting in the occurrence of coarse pores, which could be linked to the measured compressive strengths. Two damaging crystallization processes were identified in the investigated blends. One is the continuous precipitation of ettringite at high supersaturation in a system with high anhydrite addition. The other is the delayed crystallization of straetlingite at high supersaturation and crystallization pressure in the confined environment of mature pastes.

36 MATERIALS SCIENCE↗

Phase Behavior of Charged Star Block Copolymers at Fluids Interface

The phase behavior of block copolymers (BCPs) at the water-oil interface is influenced by the segmental interaction parameter (χ) and chain architecture. We synthesized a series of star block copolymers (s-BCPs) having polystyrene (PS) as core and poly(2-vinylpyridine) (P2VP) as corona. The interaction parameters of block-block (χ PS-P2VP ) and block-solvent (χ P2VP-solvent ) were varied by adjusting the pH of the aqueous solution. Lowering pH increased the fraction of quaternized-P2VP (Q-P2VP) with enhanced hydrophilicity. By transferring the equilibrated interfacial assemblies, morphologies ranging from bicontinuous films at pH of 7 and 3.1 to nanoporous and nanotubular structure at pH of 0.65 were observed. The nanoporous films formed hexagonally packed pores in s-BCP matrix, while nanotubes comprised Q-P2VP as corona and PS as core. Control over pore size, d-spacing between pores, and nanotube diameters was achieved by varying polymer concentration, molecular weight, volume fraction and arm number of s-BCPs. Large-scale nanoporous films were obtained by freeze-drying emulsions. Remarkably, the morphologies of linear BCPs were inverted, forming hexagonal-packed rigid spherical micelles with Q-P2VP as core and PS as corona in multilayer. Here, this work provides insights of phase behaviors of BCP at fluids interface and offer a facile approach to prepare nanoporous film with well-controlled pore structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of spatial energy distribution-induced porosity on mechanical properties of laser powder bed fusion 316L stainless steel

Laser powder bed fusion (LPBF) additive manufacturing (AM) offers a variety of advantages over traditional manufacturing, however its usefulness for manufacturing of high-performance components is currently hampered by internal defects (porosity) created during the LPBF process that have an unknown impact on global mechanical performance. By inducing porosity distributions through variations in print energy density and inspecting the resulting tensile samples using computed tomography, nearly 50,000 pores across 75 samples were identified. Porosity characteristics were quantitatively extracted from inspection data and compared with mechanical properties to understand the strength of relationships between porosity and global tensile performance. Useful porosity characteristics were identified for prediction of part performance. Results indicate that ductility and strain at ultimate tensile strength are the global tensile properties most significantly impacted by porosity and can be predicted with reasonable accuracy using simple porosity shape descriptors such as volume, diameter, and surface area. Moreover, it was found that the largest pores influenced behavior most significantly. Specifically, pores in excess of 125 µm in diameter were found to be a sufficient threshold for property estimation. These results establish an initial understanding of the complex defect-performance relationship in AM 316L stainless steel and can be leveraged to develop certification standards and improve confidence in part quality and reliability for the broader set of engineering alloys.

36 MATERIALS SCIENCE↗