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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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At least 361 records · Page 20

Hybrid Grid Techniques for Propulsion Applications

During the past decade, computational simulation of fluid flow for propulsion activities has progressed significantly, and many notable successes have been reported in the literature. However, the generation of a high quality mesh for such problems has often been reported as a pacing item. Hence, much effort has been expended to speed this portion of the simulation process. Several approaches have evolved for grid generation. Two of the most common are structured multi-block, and unstructured based procedures. Structured grids tend to be computationally efficient, and have high aspect ratio cells necessary for efficently resolving viscous layers. Structured multi-block grids may or may not exhibit grid line continuity across the block interface. This relaxation of the continuity constraint at the interface is intended to ease the grid generation process, which is still time consuming. Flow solvers supporting non-contiguous interfaces require specialized interpolation procedures which may not ensure conservation at the interface. Unstructured or generalized indexing data structures offer greater flexibility, but require explicit connectivity information and are not easy to generate for three dimensional configurations. In addition, unstructured mesh based schemes tend to be less efficient and it is difficult to resolve viscous layers. Recently hybrid or generalized element solution and grid generation techniques have been developed with the objective of combining the attractive features of both structured and unstructured techniques. In the present work, recently developed procedures for hybrid grid generation and flow simulation are critically evaluated, and compared to existing structured and unstructured procedures in terms of accuracy and computational requirements.

Koomullil, Roy P.↗

High spatial resolution neutron imaging of lithium-ion batteries: Correlating microstructure and lithium transport

Thick electrodes for lithium-ion batteries can increase the overall energy density, but increasing the electrode thickness introduces charge transport limitations. These limitations may be mitigated through proper electrode structuring. Here, high spatial resolution neutron imaging was used to understand the correlation between microstructure and lithium transport in lithium-ion anodes. Batteries with distinct graphite anode microstructures were produced and studied with high spatial resolution in operando neutron radiography to observe the effects of structure on transport. High spatial resolution neutron computed tomography was performed following in operando neutron radiography. X-ray computed tomography and scanning electron microscopy were used to observe the finer scale anode structure to complement neutron imaging. Solvent-free anodes containing a tightly-packed layered structure confined lithium movement close to the separator. This structure limited capacity, but supported better rate capability. Conversely, a more open pore structure in the wet cast anodes yielded higher capacity with reduced rate capability. Together, these results show that lithium distributions can be controlled by the macroscopic structure of the electrodes, the microstructural pore network, and the microscale active areas that support electrochemical reactions. Furthermore, multimodal imaging applying the complementary strengths of neutron and X-ray methods is shown as a tool for advancing battery design.

25 ENERGY STORAGE↗

Stiff, Strong Splice For A Composite Sandwich Structure

New type of splice for composite sandwich structure reduces peak shear stress in structure. Layers of alternating fiber orientation interposed between thin ears in adhesive joint. Developed for structural joint in spar of helicopter rotor blade, increases precision of control over thickness of adhesive at joint. Joint easy to make, requires no additional pieces, and adds little weight.

Schmaling, D.↗

Gas Permeable Chemochromic Compositions for Hydrogen Sensing

A (H2) sensor composition includes a gas permeable matrix material intermixed and encapsulating at least one chemochromic pigment. The chemochromic pigment produces a detectable change in color of the overall sensor composition in the presence of H2 gas. The matrix material provides high H2 permeability, which permits fast permeation of H2 gas. In one embodiment, the chemochromic pigment comprises PdO/TiO2. The sensor can be embodied as a two layer structure with the gas permeable matrix material intermixed with the chemochromic pigment in one layer and a second layer which provides a support or overcoat layer.

Bokerman, Gary↗

Impact of surface hydrophilicity on the ordering and transport properties of bicontinuous microemulsions

Microemulsions (MEs) have many industrial applications, where recent developments have shown that MEs can be utilized for electrochemical applications, including potentially in redox flow batteries. However, understanding the structure and dynamics of these systems, including at a surface, is needed to direct and rationally control their electrochemical behavior. While bulk solution measurements have provided insight into their structure, their assembly at an interface also impacts the electron (to the electrode) and ion (across the surfactant) charge transfer processes in the system. To address this shortcoming, neutron reflectivity experiments and molecular simulations have been completed that document the near surface structure of a series of deuterated water (D 2 O)/polysorbate-20/toluene MEs on hydrophilic and amphiphilic surfaces. These results show that the microemulsions form complex layered structures near a hard electrode surface, where most layers are not purely one component. Decreasing the D 2 O concentration in the ME increases the number of and purity of the layers established on the solid surface. These lamellar-type layers transition from the surface to the bulk microemulsion as a series of mixed layers (i.e., containing oil, water, and surfactant) that are consistent with perforated lamellae. Additionally, these mixed lamellae appear to become more perforated with oil and water pathways on an amphiphilic surface. Furthermore, the purity and thickness of these layers will influence the accessibility of an electrode by redox active species, as well as ion transport required to satisfy the electroneutrality condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalized pulse equations for through-transmission evaluation of arbitrary multilayered structures

Generalized transit-time and pulse-amplitude equations have been derived for modeling the ultrasonic through-transmission wave propagation of an arbitrary n-layered structure. The equations can be programmed into an expert system and used to identify and predict the through-transmission pulse signals from the critical interfaces of a multilayered structure. To test the formulas, the through-transmission responses from one- and three-layered configurations were measured in the laboratory and compared with computer-generated data that were determined using the derived equations. The results verify the validity of the formulas.

Chern, E. James↗

Lattice hardening due to vacancy diffusion in (GeTe) m Sb 2 Te 3 alloys

GeTe-Sb 2 Te 3 alloys have been widely studied for use in rewritable media, and in recent years, they have emerged as excellent thermoelectric materials, with reports of z T > 2 for Ge-rich compositions. GeTe-Sb 2 Te 3 alloys exhibit a solid-state phase transition from a layered structure with rhombohedral symmetry to a cubic rocksalt structure, which plays an important role in their thermoelectric behavior. In this work, we investigate the impact of the phase transition on the thermal expansion and elastic moduli of (GeTe) 17 Sb 2 Te 3 using high-temperature X-ray diffraction and resonant ultrasound spectroscopy. The high-temperature elastic moduli of GeTe, Sb 2 Te 3 , and Bi 2 Te 3 were also measured for comparison. Although it is typical for materials to soften with increasing temperature due to thermal expansion, our study reveals anomalous hardening of the elastic moduli in (GeTe) 17 Sb 2 Te 3 at temperatures below the phase transition, followed by further hardening at the transition temperature. In contrast, the elastic moduli of GeTe, Sb 2 Te 3 , and Bi 2 Te 3 soften with increasing temperature. We attribute the anomalous hardening of (GeTe) 17 Sb 2 Te 3 to the gradual vacancy diffusion accompanying the transition from a layered to a cubic structure. The stiffening elastic moduli lead to increasing speed of sound, which impacts the lattice thermal conductivity by flattening the temperature dependence.

36 MATERIALS SCIENCE↗

Gravitational evidence for an undifferentiated Callisto

Before the arrival of the Galileo spacecraft at Jupiter, models for the interior structure of the four galilean satellites--Io, Europa, Ganymede and Callisto-ranged from uniform mixtures of rock and ice (that is, undifferentiated objects) or rocky cores surrounded by a mantle of water ice. Now it appears that Io has a large metallic core and that Ganymede is strongly differentiated, most probably into a three-layer structure consisting of a metallic core, a silicate mantle and a deep outer layer of ice. Direct information on the interior structure of Callisto determined from previous spacecraft fly-bys was essentially limited to an estimate of the mean density being intermediate between pure ice and pure rock. Here we report measurements of Callisto's gravitational field which reveal that, in contrast to Io and Ganymede, this galilean satellite is most probably a homogeneous object consisting of a solar mixture of 40% compressed ice and 60% rock (including iron and iron sulphide). Callisto's undifferentiated state is consistent with the apparent lack of an intrinsic magnetic field, and indicates that the outermost galilean satellite has not experienced a heating phase sufficiently high to separate its rock and metal components from the lighter ices.

unmanned↗

Applying Configurational Complexity to the 2D Ruddlesden–Popper Crystal Structure

The layered Ruddlesden–Popper crystal structure can host a broad range of functionally important behaviors. In this work, we establish extraordinary configurational disorder in a layered Ruddlesden–Popper (RP) structure using entropy stabilization assisted synthesis. A protype A 2 CuO 4 RP cuprate oxide with five cations on the A-site sublattice is designed and fabricated into epitaxial single crystal films using pulsed laser deposition. When grown on a near lattice matched substrate, the (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 ) 2 CuO 4 film features a T'-type RP structure with uniform A-site cation mixing and square-planar CuO4 units. These observations are made with a range of combined characterizations using X-ray diffraction, atomic-resolution scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray absorption spectroscopy measurements. It is further found that heteroepitaxial strain plays an important role in crystal phase formation during synthesis. Compressive strain over ~1.5% results in the formation of a non-RP cubic phase consistent with a Cu X 2O 4 spinel structure. The ability to manipulate configurational complexity and move between 2D layered RP and 3D cubic crystal structures in cuprate and related materials promises to enable flexible design strategies for a range of functionalities, such as magnetoresistance, unconventional superconductivity, ferroelectricity, catalysis, and ion transport.

36 MATERIALS SCIENCE↗

Model-Based Reconstruction for Collimated Beam Ultrasound Systems

Collimated beam ultrasound systems are a novel technology for imaging inside multi-layered structures such as geothermal wells. Such systems include a transmitter and multiple receivers to capture reflected signals. Common algorithms for ultrasound reconstruction use delay-and-sum (DAS) approaches; these have low computational complexity but produce inaccurate images in the presence of complex structures and specialized geometries such as collimated beams.In this paper, we propose a multi-layer, ultrasonic, model-based iterative reconstruction algorithm designed for collimated beam systems. We introduce a physics-based forward model to accurately ac-count for the propagation of a collimated ultrasonic beam in multi-layer media and describe an efficient implementation using binary search. We model direct arrival signals, detector noise, and a spatially varying image prior, then cast the reconstruction as a maximum a posteriori estimation problem. Using simulated and experimental data we obtain significantly fewer artifacts relative to DAS while running in near real time using commodity compute resources.

Alanazi, Abdulrahman M.↗

A Novel Framework for Optimizing Ramping Capability of Hybrid Energy Storage Systems

Hybrid Energy Storage System has been widely applied in aerospace, electric vehicle, and microgrid applications. The advantages are that they include complimentary technologies with both high power and energy capabilities. HESS have the potential to be useful to the bulk power systems, for example to increase the value of energy produced by variable generation resource through enabling participation in ancillary service markets. Actualizing the benefits of HESSs requires optimizing the combined ramping capability of aggregated HESS resources. To provide quality ancillary service, source of HESSs locating at multiple sites of variable generation resource must be optimally sized and cohesively controlled. Optimizing aggregated resources can be formulated as an optimization problem. Successfully solving this problem not only requires using effective solution methods but also depends on accurately and rapidly setting the necessary parameters in the problem formula. This article proposes a novel framework with double-layer structure to solve the optimization problem of aggregating ramping capability. Program developed on the upper layer focuses on solving the optimization of aggregating ramping capability among multiple HESSs and is compatible with most existing optimization algorithms. Program on lower layer of the framework targets at optimizing the local control of a single HESS based on a thorough analytics of HESS operation strategy presented in this article. Result of local optimization is also provided to upper layer program for updating the parameters in formula of optimization problem. Real time hardware-in-the-loop test is conducted to verify the performance of the optimization framework developed. The work presented is expected to provide guidance for implementing this framework in practical operation.

Luo, Yushen↗

Cobalt-stabilized lithium metal oxide electrodes for lithium batteries

An electrode material comprising a composite lithium metal oxide, which in an initial state has the formula: y[xLi 2 MO 3 .(1-x)LiM'O 2 ].(1-y)Li 1+d Mn 2-z-d M" -z O 4 ; wherein 0.ltoreq.x.ltoreq.1; 0.75.ltoreq.y<1; 0 1+d Mn 2-z-d M" z O 4 component comprises a spinel structure, each of the Li 2 MO 3 and the LiM'O 2 components comprise layered structures, and at least one of M, M', and M" comprises Co. Cells and batteries comprising the electrode material also are described.

Thackeray, Michael M.↗

Ultrafast Oxygen Conduction in Sillén Oxychlorides

Oxygen ion conductors are crucial for enhancing the efficiency of various clean energy technologies, including fuel cells, solid oxide air batteries, electrolyzers, membranes, sensors, and more. In this study, a structure-similarity analysis of ≈62k oxygen-containing compounds identified the MBi 2 O 4 X (M = rare-earth element, X = halogen element) family as promising candidates for fast oxygen transport. Among these, LaBi 2 O 4 Cl is found as an ultrafast oxygen conductor with an ultralow migration barrier of 0.1 eV based on ab initio studies. Its 2D layered structure, featuring a “triple fluorite” layer, supports diffusion of both oxygen vacancies and interstitials. In addition to vacancy diffusion with a 0.1 eV barrier, ab initio studies show interstitial diffusion exhibits a modest barrier of 0.6–0.8 eV. Frenkel pairs are found to be the dominant defects in intrinsic LaBi 2 O 4 Cl, facilitating significant vacancy-mediated oxygen diffusion at elevated temperatures. With 2.8% oxygen vacancies, LaBi 2 O 4 Cl is predicted to achieve a conductivity of 0.3 S/cm at 25 °C in a single crystal. Experimental synthesis and characterization of polycrystalline LaBi 2 O 4 Cl and Sr-doped LaBi 2 O 4 Cl revealed conductivity exceeding that of YSZ and LSGM below 400 °C, with lower activation energies, achieving a total conductivity of 0.1−0.2 mS/cm at 300 °C. Here, while these results confirm its potential of fast oxygen transport, we suggest further experimental optimization of LaBi 2 O 4 Cl, including aliovalent doping and microstructure refinement, could significantly enhance its performance, facilitating fast oxygen conduction approaching room temperature.

Defects↗

Effects of Calcination Conditions on the Structural and Electrochemical Behaviors of High‐Nickel, Cobalt‐Free LiNi 0.9 Mn 0.1 O 2 Cathode

Abstract Eliminating cobalt from high‐nickel layered oxide cathodes lowers the cost of lithium‐ion batteries for electric vehicles. However, cobalt‐free cathodes with high Mn 4+ and Ni 2+ contents are prone to Li/Ni mixing after synthesis, potentially compromising battery energy density, rate capability, and cycling stability. Without cobalt facilitating cation ordering in the layered structure, the degree of Li/Ni mixing in cobalt‐free cathodes depends heavily on the calcination conditions. In this study, a systematic exploration of calcination temperatures and LiOH ratio for LiNi 0.9 Mn 0.1 O 2 (NM‐90) provides detailed insights into the optimal synthesis conditions for high‐capacity cobalt‐free cathodes with extended cycle life. Surprisingly, high Li/Ni mixing does not necessarily lead to poor cycling stability whereas low Li/Ni mixing does not guarantee a long cycle life. More importantly, although excessive calcination temperature can further decrease Li/Ni mixing, it does not necessarily enhance capacity. Instead, the pernicious effects from the H2 → H3 phase transition are amplified due to a pronounced two‐phase reaction. An extensive suite of chemical and structural characterization methods uncovers a correlation between elevated calcination temperature, phase transformation, cation ordering, and capacity fading behavior: “overcooking” high‐nickel, cobalt‐free cathodes induce structural arrangement toward that of LiNiO 2 , with exacerbated lattice distortion and surface instability accelerating capacity fade.

Lee, Steven↗

Enhancement of perpendicular magnetic anisotropy and spin-orbit torque in Ta/Pt/Co/Ta multi-layered heterostructures through interfacial diffusion

Heavy metal/ferromagnetic metal bi-layered structures that exhibit both strong perpendicular magnetic anisotropy (PMA) and large spin-orbit torque (SOT) efficiency have high potential in high-density, low-power memory, and logic device applications. Here, we report the enhancement of PMA and SOT in Ta/Pt/Co/Ta multi-layered heterostructures through interfacial diffusion. The structures can exhibit PMA fields of 9100 Oe at 300 K and 14100 Oe at 10 K and an effective spin Hall angle (SHA) of 0.61 ± 0.03 at 300 K. These values are larger than the corresponding values reported previously for similar heterostructures. The current-induced magnetization switching was demonstrated. The critical switching current density is on the order of 10 6 A/cm 2 , and the corresponding switching efficiency is higher than that reported for similar structures. X-ray absorption spectroscopy and high-angle annular dark-field scanning transmission electron microscopy analyses suggest a strong correlation between the observed PMA and SOT enhancement and the interfacial diffusion during the sputtering growth of the samples. It is very likely that the interfacial diffusion gives rise to enhanced spin-orbit coupling at the interface, while the latter results in enhancement in the PMA, SHA, and switching efficiency in the structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Structural and thermodynamic limits of layer thickness in 2D halide perovskites

In the fast-evolving field of halide perovskite semiconductors, the 2D perovskites (A') 2 (A) n -1 M n X 3 n +1 [where A = Cs + , CH 3 NH 3 + , HC(NH 2 ) 2 + ; A' = ammonium cation acting as spacer; M = Ge 2+ , Sn 2+ , Pb 2+ ; and X = Cl - , Br - , I - ] have recently made a critical entry. The n value defines the thickness of the 2D layers, which controls the optical and electronic properties. The 2D perovskites have demonstrated preliminary optoelectronic device lifetime superior to their 3D counterparts. They have also attracted fundamental interest as solution-processed quantum wells with structural and physical properties tunable via chemical composition, notably by the n value defining the perovskite layer thickness. The higher members ( n > 5) have not been documented, and there are important scientific questions underlying fundamental limits for n . To develop and utilize these materials in technology, it is imperative to understand their thermodynamic stability, fundamental synthetic limitations, and the derived structure–function relationships. We report the effective synthesis of the highest iodide n -members yet, namely (CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 5 Pb 6 I 19 ( n = 6) and (CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 6 Pb 7 I 22 ( n = 7), and confirm the crystal structure with single-crystal X-ray diffraction, and provide indirect evidence for “(CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 8 Pb 9 I 28 ” (“ n = 9”). Direct HCl solution calorimetric measurements show the compounds with n > 7 have unfavorable enthalpies of formation (Δ H f ), suggesting the formation of higher homologs to be challenging. Finally, we report preliminary n -dependent solar cell efficiency in the range of 9–12.6% in these higher n -members, highlighting the strong promise of these materials for high-performance devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ptychography of Organic Thin Films at Soft X-ray Energies

Organic photovoltaics (OPV) are a sustainable and inexpensive source of energy comprised of a mixture of an electron-donating and an electron-accepting material (often a polymer and fullerene derivative, respectively) to create a bulk heterojunction (BHJ). However, these devices are held back by low efficiencies. Improving the efficiency in a systematic way requires a comprehensive understanding of the device function and microstructure, but directly imaging the subsurface active layer structure is challenging. Here we demonstrate that ptychography may be used to image the OPV active layer with good film stability and materials contrast in both polymer:fullerene and all-polymer BHJ films. This is possible using soft X-ray ptychography available at the Advanced Light Source beamline 5.3.2.1. We achieve a resolution of 30–50 nm with no discernible radiation damage and discuss the potential for further improvements. This characterization technique could complement widely used electron microscopy and soft X-ray scattering.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗