Diffusivity-Free Turbulence in Liquid Metal Rotating Rayleigh-Bénard Convection Experiments
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Abbate, Jewel A. [University of California Los Ang↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Treatment of Lagoon Dairy Manure Wastewater via Iron Electrocoagulation, Microfiltration, and Adsorption
Dairy manure wastewater generated by flushing barn cow waste contains nutrients, pathogens, and organic and inorganic contaminants. This study utilized a process consisting of iron electrocoagulation (Fe-EC), microfiltration (MF), and activated carbon (AC) adsorption to treat farm wastewater and explore the reclamation of clean water for irrigation and livestock consumption. Significant removal (>99.9%) of chemical oxygen demand (COD), total organic carbon (TOC), phosphorus (P), turbidity, and microorganisms, as well as ions including magnesium, calcium, sulfur, and silica was achieved by the combined EC-MF-AC process. Specifically, a charge loading of ∼37,500 C/L in a continuous-flow EC configuration, followed by MF, achieved more than 95% removal of TOC and COD. Characterization of produced flocs and foam via scanning-electron microscopy with energy-dispersal spectroscopy and Fourier transform infrared spectroscopy confirmed the removal of ions, including calcium, sulfur, and silica. A key finding was the electrocatalytic conversion of nitrogen species to ammonia gas through the intermediate reduction of nitrate/nitrite, which led to ∼60% total nitrogen (TN) removal. AC treatment further improved TN removal to ∼70%. The Fe-EC process also eradicated >99.9% of bacteria. Preliminary process cost assessment, based on recycled materials for EC electrodes, showed significant cost savings (∼2 times) compared to commercial electrodes.
Dutta, Swapnamoy [ORNL]↗
Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps
Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.
Chemistry↗
High‐Loading Lithium‐Sulfur Batteries with Solvent‐Free Dry‐Electrode Processing
Abstract Lithium‐sulfur (Li‐S) batteries, with their high energy density, nontoxicity, and the natural abundance of sulfur, hold immense potential as the next‐generation energy storage technology. To maximize the actual energy density of the Li‐S batteries for practical applications, it is crucial to escalate the areal capacity of the sulfur cathode by fabricating an electrode with high sulfur loading. Herein, ultra‐high sulfur loading (up to 12 mg cm −2 ) cathodes are fabricated through an industrially viable and sustainable solvent‐free dry‐processing method that utilizes a polytetrafluoroethylene binder fibrillation. Due to its low porosity cathode architecture formed by the binder fibrillation process, the dry‐processed electrodes exhibit a relatively lower initial capacity compared to the slurry‐processed electrode. However, its mechanical stability is well maintained throughout the cycling without the formation of electrode cracking, demonstrating significantly superior cycling stability. Additionally, through the optimization of the dry‐processing, a single‐layer pouch cell with a loading of 9 mg cm −2 and a novel multi‐layer pouch cell that uses an aluminum mesh as its current collector with a total loading of 14 mg cm −2 are introduced. To address the reduced initial capacity of dry‐processed electrodes, strategies such as incorporating electrocatalysts or employing prelithiated active materials are suggested.
Chemistry↗
Development of a high fidelity CFD model for solvent evaporation and transport in porous structure during battery electrode drying
An efficient battery manufacturing process is the key to the mass production of Electric Vehicles (EV), in which drying is one of the most energy-intensive steps significantly influencing the battery cell performance. An accurate 3D CFD model for drying is essential for predicting the drying mechanism and optimizing its parameters. By optimizing the drying process, it is possible to reduce energy consumption and cost during battery manufacturing, minimize binder loading and maximize active material loading to achieve superior electrochemical performances and facilitate wider and faster public adoption of EV. This project aims to optimize the drying process during electrode manufacturing by leveraging high-fidelity, porous electrode simulations for solvent evaporation. By optimizing this process, we seek to reduce energy consumption during battery manufacturing, while minimizing binder loading and maximizing active material loading, with the overall goal of enhancing electrical vehicle performance.
Horner, Jeffrey Scott [Sandia National Laboratorie↗
Hydrogen diffusion induced dislocation transformations in a nickel superalloy
The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.
Banerjee, Tanumoy↗
Dry Pressed, High Areal Loading Electrode Architectures Enabled by Holey Graphene
For future electric aviation, advanced battery cell chemistry beyond lithium ion batteries are required to meet mission requirements. High energy density battery concepts such as lithium-sulfur (Li-S) and lithiumoxygen (Li-O2) chemistries are being intensively investigated to realize their extraordinary theoretical promise in terms of energy density. Most fabrication methods of cathodes for these novel battery chemistries followed a conventional approach. In this approach, the active material is mixed with a polymer binder and a conductive carbon in a high-boiling organic solvent to form a slurry, followed by casting onto a current collector and solvent evaporation. The process is usually lengthy and poses environmental hazards due to the use of organic solvents.
Lin Yi↗
Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids
We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.
Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗
Electrochemical Behavior of Cerium at an Indium Tin-Doped Oxide Electrode in Acidic Media
The redox behavior and speciation of cerium at mesoporous thin films composed of nanoparticles of indium tin-doped oxide (nITO) electrodes were characterized in pH 4.8, 0.1 M acetate buffer and both 0.1 and 1 M HNO 3 using electrochemical techniques and X-ray photoelectron spectroscopy. Anodic deposition of ceria species from Ce(III) to the nITO electrode was achieved under all solvent conditions via spontaneous condensation of electrochemically generated ceric hydroxide species. In 1 M nitric acid, the rate of CeO 2 dissolution is on the same order as CeO 2 deposition, resulting in negligible amounts of CeO 2 electrodeposited at the nITO surface. The cathodic stripping of CeO 2 from the nITO substrate deposited in 0.1 M nitric acid or pH 4.8 acetate buffer follows a 2-step process where Ce(IV)-oxide is initially reduced to an unstable Ce(III)-oxide species that rapidly undergoes acid catalyzed dissolution to yield soluble Ce(III) (aq) . These findings provide a foundation for the pH and anodic potential controlled deposition of CeO 2 thin films to ITO substrates, which can aid in the development of materials composed of ceria. As a result, they can also be used to infer likely analogous actinide redox behavior and speciation at these electrodes.
Cerium↗
High Mach Number, Low-Cowl-Drag, External-Compression Inlet With Subsonic Dump Diffuser
A zero-cowl-drag, all-external-compression inlet with an abrupt area discontinuity or subsonic dump diffuser has been proposed and demonstrated for high Mach number application. Isentropic compression was focused at the lip of a cylindrical cowl and limited by the requirements for shock attachment. Theoretical calculations of the performance of such an inlet showed that it may be suited for application at Mach numbers of 4 and above. In an experimental investigation at Mach 3.85, a 4.75-inch-diameter inlet attained a total-pressure recovery of 0.41 at a corresponding mass-flow ratio of 0.92. Subsonic diffusion over an area ratio of about 3.5 to 1.0 was accomplished in 1.25 inlet diameters. Essentially no difference in performance was obtained in a comparison of the dump and a conventional subsonic diffuser. On a range basis, the over-all performance of this inlet was at least comparable with that of the best on-design isentropic external-compression inlet previously reported. A variable Mach number configuration utilizing a telescoping spike with a subsonic dump diffuser is also included.
James F Connors↗
Simulating hindered grain boundary diffusion using the smoothed boundary method
Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.
Materials Science↗
Methodology of Atomic Force Microscopy Visualization of Electrode–Electrolyte Interfaces
Electrochemical atomic force microscopy (EC-AFM) provides unprecedented insights into the microstructure of electrode–electrolyte interfaces during electrochemical reactions. However, performing EC-AFM measurements has many challenges, for example, drift, contamination, and probe degradation. We present solutions to these experimental issues through electrochemical cell design and carefully chosen experimental parameters. The possibility that the probes can react with the interface during scanning, generating false-positive electrochemical dynamics, is discussed as an example of the challenge of high-fidelity EC-AFM measurement. Here, we demonstrate this effect in highly ordered pyrolytic graphite and show that we could use electrochemical control of the AFM probe to enable high-fidelity in situ AFM visualization of solid–liquid interfaces during electrochemical reactions.
Electrochemical cells↗
Interface Evolutionand Long-Term Performance of NegativeCarbon Fiber Structural Electrodes
Abstract Laminated structural batteries present a transformative solution to reducing weight constraints in electric vehicles. These structural batteries are based on a multifunctional material that incorporates an energy storage function within a carbon fiber-reinforced polymer. Despite the potential of this technology, the intricate morphology of fiber–matrix or electrode–electrolyte interfaces and the impact of long-term cycling at low current rates (C-rates) on these interfaces remain insufficiently understood. This study addresses these critical knowledge gaps by examining the influence of matrix composition on the long-term electrochemical performance of structural battery electrodes and exploring advanced techniques to investigate carbon fiber–matrix interfaces. Localized imaging and X-ray scattering techniques were used to characterize morphological changes at the electrode–electrolyte interfaces by analyzing negative structural electrodes. The findings revealed that the matrix composition influences long-term electrochemical behavior and fiber–matrix interface formation. While the intrinsic properties of carbon fibers largely remain unaffected by long-term cycling, cycling promotes debonding at fiber–matrix interfaces. Nonetheless, residual regions of adhesion persist, underscoring the potential for preserving multifunctionality even under prolonged cycling conditions. These insights advance the understanding of interface dynamics, which is critical for optimizing structural battery technologies.
Chemistry↗
Vidyut3d: A Gpu Accelerated Fluid Solver for Non-Equilibrium Plasmas on Adaptive Grids
We present the numerical methods, programming methodology, verification, and performance assessment of a non-equilibrium plasma fluid solver that can effectively utilize current and upcoming central processing and graphics processing unit (CPU+GPU) architectures, in this work. Our plasma fluid model solves the coupled conservation equations for species transport, electrostatic Poisson and electron temperature on adaptive Cartesian grids. Our solver is written using performance portable adaptive-grid/particle management library, AMReX, and is portable over widely available vendor specific GPU architectures. We present verification of our solver using method of manufactured solutions that indicate formal second order accuracy with central diffusion and fifth-order weighted-essentially-non-oscillatory (WENO) advection scheme. We also verify our solver with published literature on capacitive discharges and atmospheric pressure streamer propagation. We demonstrate the use of our solver on two 3D simulation cases: an atmospheric streamer propagation in Ar-H2 mixtures and a low pressure twin electrode radio frequency reactor. Our performance studies on three different CPU+GPU architectures indicate approximately 150-400X speed-up using AMD and NVIDIA GPUs per time step compared to a single CPU core for a 4 million cell simulation with 15 species.
Sitaraman, Hariswaran↗
Fullerenes, PAH, Carbon Nanostructures, and Soot in Low Pressure Diffusion Flames
The formation of fullerenes C 60 and C 7O is known to occur in premixed laminar benzene/oxygen/argon flames operated at reduced pressures. High resolution transmission electron microscopy (HRTEM) images of material collected from these flames has identified a variety of multishelled nanotubes and fullerene 'onions' as well as some trigonous structures. These fullerenes and nanostructures resemble the material that results from commercial fullerene production systems using graphite vaporization. As a result, combustion is an interesting method for fullerenes synthesis. If commercial scale operation is to be considered, the use of diffusion flames might be safer and less cumbersome than premixed flames. However, it is not known whether diffusion flames produce the types and yields of fullerenes obtained from premixed benzene/oxygen flames. Therefore, the formation of fullerenes and carbon nanostructures, as well as polycyclic aromatic hydrocarbons (PAH) and soot, in acetylene and benzene diffusion flames is being studied using high performance liquid chromatography (HPLC) and high resolution transmission electron microscopy (HRTEM).
William J Grieco↗
Direct Measurement of Cl − Activity in Metal Chloride Molten Salts using a Cl 2 /Cl − Electrode
Molten metal chloride salts are promising candidates for advanced heat transfer fluids in generation IV nuclear reactors and beyond. The activity of the chloride ion in the salt has a large influence on the redox characteristics of the corresponding molten salt. There exists a knowledge gap for the direct measurement of chlorobasicity (Lewis basicity) in molten-salt mixtures. Here, the focus of this work was to develop a Cl 2 /Cl − electrode for the direct measurement of chloride activity in molten metal-chloride salt mixtures. The LiCl–KCl eutectic system was utilized as the reference melt to determine the change in chloride ion activity as increasing concentrations of MgCl 2 are added to the LiCl–KCl eutectic working electrode. The results of the measurements indicated a reduction in chloride ion activity as the concentration of magnesium chloride increased, consistent with the complexation of free chlorides by Lewis acidic magnesium cationic species. The Temkin model was used to estimate the thermodynamic properties of MgCl 4 2− complex.
Chloride↗
Composite battery separator
A composite battery separator comprises a support element (10) having an open pore structure such as a ribbed lattice and at least one liquid permeable sheet (20,22) to distribute the compressive force evenly onto the surfaces of the layers (24, 26) of negative active material and positive active material. In a non-flooded battery cell the compressible, porous material (18), such as a glass mat which absorbs the electrolyte, is compressed into a major portion of the pores or openings (16) in the support element. The unfilled pores in the material (18) form a gas diffusion path as the channels (41) formed between adjacent ribs in the lattice element (30,36). Facing two lattice elements (30, 31) with acute angled cross-ribs (34, 38) facing each other prevents the elements from interlocking and distorting a porous, separator (42) disposed between the lattice elements.
Edwards, Dean B.↗
A program to develop a high-energy density primary battery with a minimum of 200 watt hours per pound of total battery weight third quarterly report, jan. - mar. 1965
Electrochemical study of prospective electrode- electrolyte systems for high-energy primary battery with minimum of 200 watt hours per pound of total battery weight
ELECTRODE↗