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At least 829 records · Page 46

Pore-scale simulation of gas flow in microscopic permeable media with complex geometries

Lattice Boltzmann method (LBM) is an efficient tool to perform direct numerical simulation of gas flow in micro-size pores. Despite great advances in LBM and its use in describing gas flow in micro-size channels in slip and transitional flow regimes, exploring formulations that are able to capture flow behavior in domains with complex boundary geometries remains a challenging task. As a result, the impact of complexities in pore structures on gas flow may not be fully explored using LBM. In this study, we propose to use the combined bounce-back and Maxwellian diffusive reflection scheme to capture the slip velocity with a new set of slip coefficients. Optimal values of slip coefficients are determined using a gradient based method, where the results from the linearized Boltzmann equation is used as the reference solution. The proposed formulation is further validated against predictions from molecular dynamics simulation in the presence of complex geometries by introducing obstacles of different shapes in straight channels. LBM with the proposed boundary treatment is then used to investigate gas flow in a synthetic microscopic permeable medium. Here, results indicate that gas exhibits different flow configurations as Knudsen number varies, and apparent gas permeability appears to have up to a second-order dependency on the reciprocal mean pressure in slip and transitional flow regimes.

03 NATURAL GAS↗

The impact of thermoelectric leg geometries on thermal resistance and power output

Thermoelectric devices enable direct, solid-state conversion of heat to electricity and vice versa. Rather than designing the shape of thermoelectric units or legs to maximize this energy conversion, the cuboid shape of these legs has instead remained unchanged in large part because of limitations in the standard manufacturing process. However, the advent of additive manufacturing (a technique in which freeform geometries are built up layer-by-layer) offers the potential to create unique thermoelectric leg geometries designed to optimize device performance. This work explores this new realm of novel leg geometry by simulating the thermal and electrical performance of various leg geometries such as prismatic, hollow, and layered structures. The simulations are performed for two materials, a standard bismuth telluride material found in current commercial modules and a higher manganese silicide material proposed for low cost energy conversion in high-temperature applications. The results include the temperature gradient and electrical potential developed across individual thermoelectric legs as well as thermoelectric modules with 16 legs. Even simple hollow and layered leg geometries result in larger temperature gradients and higher output powers than the traditional cuboid structure. As a result, the clear dependence of thermal resistance and power output on leg geometry provides compelling motivation to explore additive manufacturing of thermoelectric devices.

30 DIRECT ENERGY CONVERSION↗

EMSL Community Science Campaign Meeting: Critical Minerals and Materials - Rhizo Critical Campaign Breakout Session Report Summary

The “Critical Minerals Biogeochemistry in the Rhizosphere – Ultramafic Soils (Rhizo Critical)” campaign breakout (BO) session was organized to identify major knowledge gaps and fundamental research needs in rhizosphere microbiology and geochemistry that, if addressed, could transform our ability to recover critical minerals from ultramafic soil systems. We sought to identify significant challenges that must be surmounted in the pursuit of deeper science knowledge. Our ultimate goal is to understand this landscape well enough to identify and prioritize opportunities for EMSL to make the greatest impact with Environmental Transformations and Interactions (ETI) science area research campaigns focused on the biogeochemical processes controlling the behavior of critical minerals and materials in the rhizosphere. The increasing demand for critical materials and minerals (CMM) in the U.S. has heightened interest in low-grade ores with much attention on ultramafic soils, which contain valuable metals such as nickel (Ni), chromium (Cr), manganese, cobalt (Co), and copper (Lee et al., 2025; DOE CMM Report, 2023) used in advanced battery, magnet, wiring and wind turbines, and stainless steel technologies. Metal hyperaccumulating plants grown in ultramafic soils can extract economically valuable concentrations of CMMs through the process of phytomining. This technology has evolved from phytoremediation, which involves using plants to cleanse contaminated environments by removing, detoxifying, or stabilizing pollutants like metals and organic compounds. Hyperaccumulator plants are capable of storing metals in their living tissues at concentrations hundreds to thousands of times higher than those found in 'normal' plants. For instance, while the average concentration of Ni in the dry matter of plants growing in typical soils is usually less than 5 µg g?¹, Ni hyperaccumulation is defined by concentrations exceeding 1,000 µg g?¹ (Corzo Remigio et al., 2020; Reeves et al., 2018). Phytomining research has primarily focused on Ni (Rylott and van der Ent, 2025), for which the U.S. has very limited conventional mines in operation. Most soils typically contain Ni concentrations ranging from 7 to 50 mg kg-1, whereas serpentine soils exhibit significantly higher levels, with Ni content often ranging between 700 and 8,000 mg kg-1 (Sobczyk et al., 2017). While more than 500 plant species in over 50 different families have been identified as Ni hyperaccumulators (Kidd et al., 2018), Ni phytomining (and phytominng in general) remains largely untested because most studies are short-term, small-scale, and conducted under simplified or artificially enriched conditions, so they fail to capture the low metal concentrations, environmental variability, and management constraints that would be needed for a field-scale demonstration. Few hyperaccumulator species have been validated as true “metal crops,” and their biomass production, stress tolerance, and rooting characteristics are usually too poor to yield economically meaningful metal outputs. Critically, the basic mechanisms of metal uptake, transport, and sequestration, especially as shaped by belowground processes such as root exudation, rhizosphere chemistry, and root–microbe interactions that control metal mobility and bioavailability (Montreemuk et al., 2023; Kidd et al., 2018; Durand et al., 2023; Alford et al., 2010), are still only partially understood, and downstream metal recovery from biomass is rarely optimized. Because these limitations stem from gaps in fundamental knowledge rather than from a failure of the concept itself (Rylott and van der Ent, 2025; van der Ent et al., 2015), there is a strong need for basic science that dissects plant metal homeostasis, rhizosphere and microbial processes, and their integration with soil chemistry and process engineering to design more robust, scalable phytomining systems.

Ahkami, Amirhossein↗

DEFECT DETECTION USING DYNAMIC ANALYSIS FOR ADDITIVE MANUFACTURED METALS

Additive manufacturing (AM) has the ability to produce parts with complex geometries and internal features, however, for demanding applications such as the automotive and aerospace industries, it is crucial that the parts can meet the demanding functional and geometric requirements. Quality control for AM parts focuses on nondestructive methods of testing, but many of the current methods are expensive and time-consuming. The research presented in this report explores various methods of nondestructive evaluation (NDE) using dynamic analysis on stainless steel parts produced with selective laser melting (SLM). Methods include, but are not limited to, frequency response functions (FRF), impedance-based measurements, and scanning laser doppler vibrometry. Additionally, mode shape analysis was performed in MATLAB and FEA simulations were used for comparison with experimental results. The results indicate that dynamic analysis has the potential to be a feasible method of defect detection and NDE in AM parts and future work should focus on refining these methods, such as optimizing test parameters to improve sensitivity to defects.

Deonarain, Gita↗

3-regular three-XORSAT planted solutions benchmark of classical and quantum heuristic optimizers

With current semiconductor technology reaching its physical limits, special-purpose hardware has emerged as an option to tackle specific computing-intensive challenges. Optimization in the form of solving quadratic unconstrained binary optimization problems, or equivalently Ising spin glasses, has been the focus of several new dedicated hardware platforms. These platforms come in many different flavors, from highly-efficient hardware implementations on digital-logic of established algorithms to proposals of analog hardware implementing new algorithms. In this work, we use a mapping of a specific class of linear equations whose solutions can be found efficiently, to a hard constraint satisfaction problem (three-regular three-XORSAT, or an Ising spin glass) with a 'golf-course' shaped energy landscape, to benchmark several of these different approaches. We perform a scaling and prefactor analysis of the performance of Fujitsu's digital annealer unit (DAU), the D-Wave advantage quantum annealer, a virtual MemComputing machine, Toshiba's simulated bifurcation machine (SBM), the SATonGPU algorithm from Bernaschi et al, and our implementation of parallel tempering. We identify the SATonGPU and DAU as currently having the smallest scaling exponent for this benchmark, with SATonGPU having a small scaling advantage and in addition having by far the smallest prefactor thanks to its use of massive parallelism. Furthermore, our work provides an objective assessment and a snapshot of the promise and limitations of dedicated optimization hardware relative to a particular class of optimization problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular concentration field design using closed-form steady-state solutions

Control over spatial concentration fields represents a fundamental challenge in designing synthetic biological systems and programmable soft materials. While nature creates morphogen gradients that orchestrate complex developmental processes, synthetic approaches have largely relied on empirical optimization and computationally intensive simulations. Here, we present an analytical framework for steady-state concentration fields generated by finite-sized localized sources in diffusion–degradation systems and derive closed-form solutions for one-, two-, and three-dimensional geometries. By expressing these solutions in dimensionless form, we show that gradient steepness and spatial structure are organized by the Thiele modulus, which captures the competition between diffusion and degradation length scales. The analysis reveals distinct design regimes: in degradation-dominated systems, gradient shape is governed by exponential decay and becomes dimension-independent, whereas in diffusion-dominated systems, gradient magnitude and extent follow dimension-dependent power-law scaling. Building on these results, we introduce a quantitative design strategy that uses threshold-based criteria to program concentration ranges by tuning physically accessible parameters, most directly the production rate, while holding transport and degradation properties fixed. Comparisons with numerical solutions and reported experimental systems demonstrate consistency with the predicted scaling behavior. Together, this work provides a generalizable and physically transparent framework for designing steady-state concentration fields in synthetic biological and soft matter systems, enabling predictive control of gradient-mediated organization without reliance on extensive numerical optimization.

Kim, Dong Woo [Johns Hopkins University, Baltimore↗

Quantitative Evaluation of Top Coal Caving Methods at the Working Face of Extra‐Thick Coal Seams Based on the Random Medium Theory

Adopting an effective top coal caving method is the key to enhancing coal recovery and reducing gangue content for the fully mechanized top coal caving working face with extra‐thick coal seams. In this study, the movement of coal particles generated during top coal caving is considered to follow a normal distribution. Then, the caving body and coal‐rock settlement along the working face during the caving process are studied based on both the random media theory and probability theory. Accordingly, the optimal caving interval and caving sequences are determined, and a novel interval symmetrical coal caving method is proposed. The proposed method is systematically verified with results from physical similarity tests, and different caving methods are assessed by field tests. The results show the following: (1) The coal‐rock settlement and the caving body demonstrate clear axial symmetrical features along the working face; the size of the caving body increases as the caving height grows and its shape turns progressively from semicircular to semielliptical with a lower foot of the coal‐rock settlement. (2) The caving interval is derived using the sum of the radii of the coal‐rock settlement curves formed by the two largest caving bodies. (3) The symmetrical caving approach provides a symmetrical space for the subsequent movement of the broken top coal, which enables a uniform development of the caving body. (4) Compared with the traditional sequential coal caving method with the same number of supports, the interval symmetrical caving method results in a 21.7% of coal production increase, 17% caving rate promotion, and a shortened caving time by 23.4%. (5) The interval symmetrical caving method is found to improve the controllability of the caving process at the fully mechanized top coal caving working face. In general, this work presents a theoretical approach to select the optimal caving methods for the fully mechanized caving working face in extra‐thick coal seams for an improved production efficiency of the work face. The results of this study can also provide theoretical significance and referencing value for quantitative analyses of the coal caving methods for work faces with similar geological conditions.

Jiulin, Shi (ORCID:0000000155819062)↗

Experimental study on rheological and settling properties of shape memory polymer for fracture sealing in geothermal formations

This article studies the rheology and annular flow of a smart lost circulation material (LCM) at 160 °C, using a high-temperature flow loop. The smart LCM is a shape memory polymer (SMP) that activates at high temperatures, and its particle size increases to seal fractures in geothermal formations. SMP was mixed with the base fluid in two different concentrations, 1.0 and 3.0 wt%, to study rheology, wellbore hydraulics, activation process, and settling behavior under different testing conditions. The results of this study showed that the SMP could be activated at high temperatures. An increase of 80–100% in the particle size was observed at 160 °C. The mud samples showed a high shear-thinning behavior at the two concentrations with a Power-law flow index (n) ranging between 0.025 and 0.101. No additional frictional pressure losses were observed when SMP was added to the base fluid. SMP particles showed an excellent suspension at 1.0 wt% while, at 3.0 wt%, a bed was formed at a low flow rate and without pipe rotation. Increasing the drill pipe rotational speed or flow rate effectively removed the bed and homogeneously dispersed the SMP particles, ensuring a better sealing efficiency. SMP particle dispersion in inclined wells was better than in horizontal wells. Moreover, the findings of this study help optimize the lost circulation treatment by considering a wide range of operating parameters that can further be extended to different systems and geometries.

02 PETROLEUM↗

Formation of Multilayer Cu Islands Embedded beneath the Surface of Graphite: Characterization and Fundamental Insights

Here in this paper, we present an extensive experimental study of the conditions under which Cu forms encapsulated islands under the top surface layers of graphite, as a result of physical vapor deposition of Cu on argon-ion-bombarded graphite. When the substrate is held at 800 K during deposition, conditions are optimal for formation of encapsulated multilayer Cu islands. Deposition temperatures below 600 K favor adsorbed Cu clusters, while deposition temperatures above 800 K favor a different type of feature that is probably a single-layer intercalated Cu island. The multilayer Cu islands are characterized with respect to size and shape, thickness and continuity of the graphitic overlayer, relationship to graphite steps, and stability in air. The experimental techniques are scanning tunneling microscopy and X-ray photoelectron spectroscopy. We also present an extensive study using density functional theory to compare stabilities of a wide variety of configurations of Cu atoms, Cu clusters, and Cu layers on/under the graphite surface. The only configuration that is significantly more stable under the graphite surface than on top of it, is a single Cu atom. This analysis leads us to conclude that formation of encapsulated Cu islands is kinetically driven, rather than thermodynamically driven.

36 MATERIALS SCIENCE↗

Solvent-Dependent Dynamics of Cellulose Nanocrystals in Process-Relevant Flow Fields

Flow-assisted alignment of anisotropic nanoparticles is a promising route for the bottom-up assembly of advanced materials with tunable properties. While aligning processes could be optimized by controlling factors such as solvent viscosity, flow deformation, and the structure of the particles themselves, it is necessary to understand the relationship between these factors and their effect on the final orientation. In this study, we investigated the flow of surface-charged cellulose nanocrystals (CNCs) with the shape of a rigid rod dispersed in water and propylene glycol (PG) in an isotropic tactoid state. In situ scanning small-angle X-ray scattering (SAXS) and rheo-optical flow-stop experiments were used to quantify the dynamics, orientation, and structure of the assigned system at the nanometer scale. The effects of both shear and extensional flow fields were revealed in a single experiment by using a flow-focusing channel geometry, which was used as a model flow for nanomaterial assembly. Due to the higher solvent viscosity, CNCs in PG showed much slower Brownian dynamics than CNCs in water and thus could be aligned at lower deformation rates. Moreover, CNCs in PG also formed a characteristic tactoid structure but with less ordering than CNCs in water owing to weaker electrostatic interactions. The results indicate that CNCs in water stay assembled in the mesoscale structure at moderate deformation rates but are broken up at higher flow rates, enhancing rotary diffusion and leading to lower overall alignment. Albeit being a study of cellulose nanoparticles, the fundamental interplay between imposed flow fields, Brownian motion, and electrostatic interactions likely apply to many other anisotropic colloidal systems.

36 MATERIALS SCIENCE↗

A&L Annual Report: Kapton Strength

Exploding Foil Initiator (EFI) systems function by launching a polymer flyer (often referred to as a slapper) at a high explosive (HE) pellet, which is intended to shock-initiate the HE. Flyer characteristics (e.g., shape, planarity, etc.) are extremely important in this respect, governing their ability to initiate the HE. Polymer models currently used in these systems are largely unvalidated, potentially compromising the integrity of magneto-hydrodynamic (MHD) predictions of EFI function. An improved EFI MHD modelling capability is expected to: (1) expedite optimization of EFI-based initiation system design, (2) enable consideration of EFI-related aging and corresponding lifetime predictions, and (3) potentially minimize the number of costly experiments required to certify EFI designs. To address this knowledge gap, several years ago we began a computational project to develop a higher-fidelity model for Kapton, a Polyimide copolymer most commonly employed as the flyer material in EFI devices.

36 MATERIALS SCIENCE↗

Impact of a Bluff Body on a Pressurized Oxy-fuel Flame

Designing an effective burner is vital for the development of pressurized oxy-fuel combustion technologies. In the present work, turbulent jet diffusion burners are adopted for a pressurized oxy-combustor, with a bluff-body employed to create a recirculation zone, thereby stabilizing the flame in such a combustor. The objective of this numerical study is to perform a systematic analysis of the characteristics of such a pressurized non-premixed flame. Specifically, a 15-bar pressurized oxy-fuel combustor of power 100 kWth is modeled by means of the Ansys FLUENT commercial platform, using the Reynolds-averaged Navier-Stokes (RANS) approach. The present work focuses on identifying the aerothermodynamic features of the pressurized oxy-fuel burner with a disk-shape bluff-body. It is shown that the fuel-to-oxidizer stream momentum ratio has a great impact on the temperature profile of the down-fired, co-axial, pressurized oxy-coal, diffusion flame. A parametric study of the blockage ratio of the burner identifies an optimal range for this pressurized burner.

Li, Lei↗

Improving LiNiO 2 cathode performance through particle design and optimization

We report to enable further development of Ni-rich LiNi x Mn y Co 1-x-y O 2 (NMC, x ≥ 0.9) cathodes for commercial applications, fundamental understanding of the synthesis–property–performance relationships in the LiNiO 2 (LNO) parent phase is essential. In the present study, we report synthesis approaches to produce well-formed, similar-sized single-crystal LiNiO 2 (SC-LNO) with different shapes and dominating surface facets, and reveal the dependence of cathode rate performance and cycling stability on particle morphology and surface. While octahedron-shaped SC-LNO with the (012) surface shows better rate capability and improved ability in utilizing the kinetically slow anodic process in the 3.5 V region, cubic-shaped SC-LNO with the (104) surface delivers superior cycling stability, especially upon cycling at a high upper cutoff voltage of 4.6 V. Improvement in cycling stability is correlated with reduced surface reconstruction and preferential LiF formation through the interaction with the electrolyte on the (104) surface. Our study not only demonstrates the importance of particle morphology and surface design, it also provides key insights into desirable material properties for developing future LNO-based cathode materials with better performance.

25 ENERGY STORAGE↗

Multiscale mechanical design of the lightweight, stiff, and damage-tolerant cuttlebone: A computational study

Cuttlebone, the endoskeleton of cuttlefish, offers an intriguing biological structural model for designing low-density cellular ceramics with high stiffness and damage tolerance. Cuttlebone is highly porous (porosity ~93%) and lightweight (density less than 20% of seawater), constructed mainly by brittle aragonite (95 wt%), but capable of sustaining hydrostatic water pressures over 20 atmospheres and exhibits energy absorption capability under compression comparable to many metallic foams (~4.4 kJ/kg). Here, in this work, we computationally investigate how such remarkable mechanical efficiency is enabled by the multiscale structure of cuttlebone. Using the common cuttlefish, Sepia Officinalis, as a model system, we first conducted high-resolution synchrotron micro-computed tomography (µ-CT) and quantified the cuttlebone's multiscale geometry, including the 3D asymmetric shape of individual walls, the wall assembly patterns, and the long-range structural gradient of walls across the entire cuttlebone (ca. 38 chambers). The acquired 3D structural information enables systematic finite-element simulations, which further reveal the multiscale mechanical design of cuttlebone: at the wall level, wall asymmetry provides optimized energy absorption while maintaining high structural stiffness; at the chamber level, variation of walls (number, pattern, and waviness amplitude) contributes to progressive damage; at the entire skeletal level, the gradient of chamber heights tailors the local mechanical anisotropy of the cuttlebone for reduced stress concentration. Our results provide integrated insights into understanding the cuttlebone's multiscale mechanical design and provide useful knowledge for the designs of lightweight cellular ceramics.

36 MATERIALS SCIENCE↗

Crystal structure of oxfendazole, C 15 H 13 N 3 O 3 S

The crystal structure of oxfendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxfendazole crystallizes in space group P2 1 /c (#14) with a = 18.87326(26), b = 10.40333(5), c = 7.25089(5) Å, β = 91.4688(10)° V = 1423.206(10) Å 3 , and Z = 4. The crystal structure consists of stacks of the planar portions of the L-shaped molecules, resulting in layers parallel to the bc-plane. Only weak hydrogen bonds are present. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

A Total Internal Reflection Photoconductive Switch

We demonstrate a novel illumination technique for extrinsic photoconductive switches based on the creation of a total internal reflection trap to increase the optical path length. The optimal geometry is a square substrate illuminated from one of the corners along the diagonal, ensuring that the total internal reflection condition is maintained after any reflection off the device lateral sides. The optical absorption uniformity throughout the device bulk was improved by designing the entry window to have a cylindrical shape and by using a square core optical fiber as an illumination source. In conclusion, the concept is experimentally validated on a vanadium-doped silicon carbide device that shows approximately four-fold improvement in responsivity compared to normal illumination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗