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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Grand potential sintering simulations of doped UO 2 accident-tolerant fuel concepts

Chromium-doped UO is a widely-studied near-term deployable accident-tolerant fuel concept because it results in a dense, large-grain structure that increases the fuel resistance to densification, swelling, and fission gas release. A new charged-interstitial mechanism was recently proposed to describe the behavior of dopants like chromium in sintered UO 2 . Based on that mechanism, manganese was suggested as an even stronger dopant than chromium. In the current work we use mesoscale sintering simulations in an effort to validate the new mechanism. We compare the relative behavior of Cr-doped and undoped UO 2 against experimental data in the literature. We also make predictions of the relative behavior of Mn-doped UO 2 . Simulations are done using the phase field-based grand potential sintering model. Dopants have two effects on sintered UO 2 . They marginally increase the densification rate and greatly increase the average grain size. Both of these effects are individually tested in small-scale simulations. Then large 3D sintering simulations are used to test the combined behavior of both effects. The results for the densification rate simulations are consistent with experiments for Cr-doped fuels. However, we note the grain growth rates are lower than what is found in the literature for Cr-doped fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Insight into the deformation features and capacity loss mechanisms of lithium-ion pouch cells under spherical indentation conditions

Mechanical deformation under extreme conditions is one of the important reasons for the failure of lithium-ion batteries in automotive application. However, the deformation features and component failure of lithium-ion cells to external loading has never been a design consideration. Here, in this study, we conduct spherical indentation tests on a dozen of lithium-ion cells with different capacities under different control mode conditions to investigate their deformation features and capacity loss mechanisms. The experimental results show that, under mechanical deformation conditions, internal faults of cells occur in stages, and energy accumulation and sudden release are two key processes of cell's mechanical failure. The cells' state of charge is the main factor affecting their thermal runaway behaviors. In addition, a finite element model is developed to simulate the deformation features and the failure mechanism of key components of lithium-ion pouch cells; the 3D x-ray computed tomography is employed to demonstrate its internal configuration. With this model, the force-strain response, the deformation features as well as the size of the failure area of lithium-ion cells under spherical indentation conditions are accurately predicted. In 3D x-ray computed tomography images, unique mud cracks in cooper current collector are observed, and the influence mechanisms of the isolated fragments on the cell capacities are revealed. These results may provide useful information for the mechanical structure design of the components of lithium-ion pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2021

Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes

Formation of the sp 3 -defect due to covalent functionalization of a single-walled carbon nanotube (SWCNT) results in a new red-shifted emissive excitons. Here, using density functional theory, we study the impact of the intrinsic molecular dipole moments and the local charges induced by various molecular adducts on the energy and localization properties of the optically active defect-based exciton in a (10,5) SWCNT. The interplay of two effects plays a role in the localization of the exciton and, therefore, its red shift, but at different scales: The source of the leading order contribution is the defect conformation, resulting in the red shift of the defect-associated exciton with respect to the E 11 band of the pristine SWCNT on the order of ~100 meV, while the individual dipoles and polarization properties of molecular adducts lead to significantly smaller red shifts on the order of ~10 meV. While the species-dependent trends in defect-induced charges do not directly correlate to the exciton red shift, the charge at the sp 3 -defect exhibits a distinct behavior between ortho- and para-defect configurations and is relevant to the chemical reactivity of the defect position depending on the adduct type. Overall, our computational results may be helpful for diverse synthetic strategies to fine-tune emission of SWCNTs toward desired applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

All-Inorganic Halide Perovskites as Potential Thermoelectric Materials: Dynamic Cation off-Centering Induces Ultralow Thermal Conductivity

Halide perovskites are anticipated to impact next generation high performance solar cells because of their extraordinary charge transport and optoelectronic properties. However, their thermal transport behavior has received limited attention. In this work, we studied the thermal transport and thermoelectric properties of the CsSnBr 3–x I x perovskites. We find a strong correlation between lattice dynamics and an ultralow thermal conductivity for series CsSnBr 3–x I x reaching 0.32 Wm –1 K –1 at 550 K. The CsSnBr 3–x I x also possess a decent Seebeck coefficient and controllable electrical transport properties. The crystallography data and theoretical calculations suggest the Cs atom deviates from its ideal cuboctahedral geometry imposed by the perovskite cage and behaves as a heavy atom rattling oscillator. This off-center tendency of Cs, together with the distortion of SnX 6 (X = Br or I) octahedra, produces a highly dynamic and disordered structure in CsSnBr 3–x I x , which gives rise to a very low Debye temperature and phonon velocity. Moreover, the low temperature heat capacity data suggests strong coupling between the low frequency optical phonons and heat carrying acoustical phonons. In conclusion, this induces strong phonon resonance scattering that induces the ultralow lattice thermal conductivity of CsSnBr 3–x I x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Duality defect in a deformed transverse-field Ising model

Physical quantities with long lifetimes have both theoretical significance in the study of quantum many-body systems and practical implications for quantum technologies. In this manuscript, we investigate the roles played by topological defects in the construction of quasiconserved quantities, using as a prototypical example the Kramers-Wannier duality defect in a deformed one-dimensional quantum transverse-field Ising model. We construct the duality defect Hamiltonian in three different ways: half-chain Kramers-Wannier transformation, utilization of techniques in the Ising fusion category, and defect-modified weak integrability breaking deformation. The third method is also applicable for the study of generic integrable defects under weak integrability breaking deformations. We also work out the deformation of defect-modified higher charges in the model and study their slower decay behavior. Furthermore, we consider the corresponding duality defect twisted deformed Floquet transverse-field Ising model and investigate the stability of the isolated zero mode associated with the duality defect in the integrable Floquet Ising model, under such weak integrability breaking deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Tuning the interlayer coupling in La 0.7 Sr 0.3 Mn 0.95 Ru 0.05 O 3 / LaNiO 3 multilayers with perpendicular magnetic anisotropy

In ferromagnetic oxide epitaxial multilayers, magnetic properties and interlayer coupling are determined by a variety of factors. Beyond the contribution of interlayer exchange coupling, strain and interfacial effects, such as structural reconstructions or charge transfer, play significant roles, resulting in complex magnetic behavior. In this study, the interlayer coupling of ferromagnetic La 0.7 ⁢Sr 0.3⁢ Mn 0.95 ⁢Ru 0.05 ⁢O 3 (LSMRO) layers (8 nm thick) was investigated, when separated by epitaxial spacers of paramagnetic metallic LaNiO 3 (LNO), in stacks exhibiting perpendicular magnetic anisotropy. By varying the thickness of the spacer, it was found that the coupling between two LSMRO layers changes from antiferromagnetic (with a 4-unit-cell-thick LNO spacer) to ferromagnetic (with a 6-unit-cell-thick LNO spacer). For multilayers comprising five LSMRO layers and a 4-unit-cell-thick LNO spacer, the antiferromagnetic coupling was preserved. However, the effective magnetic anisotropy changed, causing the magnetization to cant more towards the in-plane direction. Further, this behavior was corroborated by X-ray magnetic circular dichroism (XMCD) investigations at the Mn and Ni L 3 edges. The XMCD results indicated that the 4-unit-cell-thick LNO spacer in the multilayer become magnetically ordered, closely following the magnetization of adjacent LSMRO layers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

UltraLiM: In-Memory Boolean Logic Architecture Using UltraRAM

Conventional computing architectures encounter ‘von Neumann’ and ‘memory wall’ bottlenecks which arise due to the back-and-forth data movement between the physically separate memory and processing units and the speed mismatch between them, respectively. These bottlenecks hurt both energy efficiency and the throughput of computing systems. To address these challenges, in-memory computing architectures have emerged as a promising alternative. They reduce the need for frequent data movement by executing different computing tasks inside the memory system. Here, we present UltraLiM, a logic-in-memory architecture using the UltraRAM-based memory system. UltraRAM holds the promise of developing a ‘universal memory’, overcoming the limitations of charge-based memories thanks to their non-volatile behavior with lower operating voltage. This work presents an in-memory computing architecture that integrates an UltraRAM-based memory array with a custom-designed peripheral circuitry. With this architecture, we can perform various in-memory Boolean logic operations (such as NOT, NAND, NOR, and XOR) in a single cycle. Leveraging the separate read-write paths in the UltraRAM-based memory array, we optimize read operations without encountering design conflicts. This optimization enhances the sense margin, enabling the use of simpler peripheral circuitry for in-memory logic operations.

Alam, Shamiul [University of Tennessee, Knoxville ↗
DOE OSTI2021

Evidence for a delocalization quantum phase transition without symmetry breaking in CeCoIn 5

The study of quantum phase transitions that are not clearly associated with broken symmetry is a major effort in condensed matter physics, particularly in regard to the problem of high-temperature superconductivity, for which such transitions are thought to underlie the mechanism of superconductivity itself. Here we argue that the putative quantum critical point in the prototypical unconventional superconductor CeCoIn 5 is characterized by the delocalization of electrons in a transition that connects two Fermi surfaces of different volumes, with no apparent broken symmetry. Drawing on established theory of f-electron metals, we discuss an interpretation for such a transition that involves the fractionalization of spin and charge, a model that effectively describes the anomalous transport behavior we measured for the Hall effect.

36 MATERIALS SCIENCE↗
DOE OSTI2022

LLNL Macroscopic Anisotropic Explosives Research at INL National Security Test Range - Test Results

A select team of 23 engineers, scientists, and explosives specialists from LLNL, LANL, INL, and Marine Raiders from Marine Special Operations Command (MARSOC) and U.S. Special Operations Command (SOCOM) assembled during the second week of November at the INL National Security Test Range near Idaho Falls to investigate and demonstrate fundamental principles of explosives anisotropy. Today's explosives are isotropic in their detonation performance. That is, no matter what direction a detonation runs through bulk explosive, the performance is the same; whereas, anisotropic explosives exhibit different performance, depending on which direction the detonation wave moves through the explosive. The ANISO Team worked in subfreezing temperatures on the Snake River Plain, carrying out 55 experimental explosives shots in four days that lead to a clear understanding of the performance and behavior of an assembly of small, linerless, C4 shaped charges. These shots clearly demonstrated, for the first time, on a macroscopic scale, the principle of anisotropy in measured progression of the detonation through the explosive assembly. The outputs of nine piezo timing pins in the explosive assembly clearly showed detonation progressing through the assembly faster than nominal detonation velocity and moving slower than nominal detonation velocity in the opposite direction. Basic data from these experiments will be used to design and construct explosives assemblies that will be shot in the LLNL High Explosives Applications Facility's (HEAF). These experimental tests will provide refined basic data that will then be used by modelers to develop high explosives models. Computer simulations using these models will then be run to predict performance and design inhomogeneous, anisotropic bulk explosive charges that will be tested at LLNL.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1984

Comprehensive silicon solar-cell computer modeling

A comprehensive silicon solar cell computer modeling scheme was developed to perform the following tasks: (1) model and analysis of the net charge distribution in quasineutral regions; (2) experimentally determined temperature behavior of Spire Corp. n+pp+ solar cells where n+-emitter is formed by ion implantation of 75As or 31P; and (3) initial validation results of computer simulation program using Spire Corp. n+pp+ cells.

Lamorte, M. F.↗
NASA NTRS1991

Precision metering of microliter volumes of biological fluids in micro-gravity

Concepts were demonstrated and investigated for transferring accurately known and reproducible microliter volumes of biological fluids from sample container onto dry chemistry slides in microgravity environment. Specific liquid transfer tip designs were compared. Information was obtained for design of a liquid sample handling system to enable clinical chemical analysis in microgravity. Disposable pipet tips and pipet devices that were designed to transfer microliter volumes of biological fluid from a (test tube) sample container in 1-G environment were used during microgravity periods of parabolic trajectories of the KC-135 aircraft. The transfer process was recorded using charge coupled device camera and video cassette equipment. Metering behavior of water, a synthetic aqueous protein solution, and anticoagulated human blood was compared. Transfer of these liquids to 2 substrate materials representative of rapidly wettable and slowly wettable dry chemistry slide surface was compared.

Columbus, Richard L.↗
NASA NTRS2007

Deep Dielectric Charging of Spacecraft Polymers by Energetic Protons

The majority of research in the field of spacecraft charging concentrates on electron charging effects with little discussion of charging by protons. For spacecraft orbiting in the traditional LEO and GEO environments this emphasis on electrons is appropriate since energetic electrons are the dominant species in those orbits. But for spacecraft in orbits within the inner radiation belts or for interplanetary and lunar space probes, proton charging (center dot) effects may also be of concern. To examine bulk spacecraft charging effects in these environments several typical highly insulating spacecraft polymers were exposed to energetic protons (center dot) with energies from 1 Me V to lO Me V to simulate protons from the solar wind and from solar energetic proton events. Results indicate that effects in proton charged dielectrics are distinctly different than those observed due to electron charging. In most cases, the positive surface potential continued to increase for periods on the order of minutes to a day, followed by long time scale decay at rates similar to those observed for electron charging. All samples charged to positive potentials with substantially lower magnitudes than for equivalent electron doses. Possible explanations for the different behavior of the measured surface potentials from proton irradiation are discussed; these are related to the evolving internal charge distribution from energy dependent electron and proton transport, electron emission, charge migration due to dark current and radiation induced conductivity, and electron capture by embedded protons.

radiation induced conductivity↗
NASA NTRS1989

Electrochemical behavior of heavily cycled nickel electrodes in Ni/H2 cells containing electrolytes of various KOH concentrations

A study has been made of charge and discharge voltage changes with cycling of Ni/H2 cells containing electrolytes of various KOH concentrations. A study has also been made of electrochemical behavior of the nickel electrodes from the cycled Ni/H2 cells as a function of overcharge amounts. Discharge voltages depressed gradually with cycling for cells having high KOH concentrations (31 to 36 percent), but the voltages increased for those having low KOH concentrations (21 to 26 percent). To determine if there was a crystallographic change of the active material due to cycling, electrochemical behavior of nickel electrodes was studied in an electrolyte flooded cell containing either 31 or 26 percent KOH electrolyte as a function of the amount of overcharge. The changes in discharge voltage appear to indicate crystal structure changes of active material from gamma-phase to beta-phase in low KOH concentrations, and vice versa in high KOH concentration.

Lim, H. S.↗
DOE OSTI2024

Nanoscale Probing of Electrical Memory Effects in van der Waals Layered PdSe 2

Tunable electronic materials that can be switched between different impedance states are fundamental to the hardware elements for neuromorphic computing architectures. This “brain-like” computing paradigm uses highly paralleled and colocated data processing, leading to greatly improved energy efficiency and performance compared to traditional architectures in which data have to be frequently transferred between processor and memory. In this work, we use scanning microwave impedance microscopy for nanoscale electrical and electronic characterization of two-dimensional layered semiconductor PdSe 2 to probe neuromorphic properties. The local resolution of tens of nanometers reveals significant differences in electronic behavior between and within PdSe 2 nanosheets (NSs). In particular, we detected both n-type and p-type behaviors, although previous reports only point to ambipolar n-type dominating characteristics. Nanoscale capacitance–voltage curves and subsequent calculation of characteristic maps revealed a hysteretic behavior originating from the creation and erasure of Se vacancies as well as the switching of defect charge states. In addition, stacks consisting of two NSs show enhanced resistive and capacitive switching, which is attributed to trapped charge carriers at the interfaces between the stacked NSs. Stacking n- and p-type NSs results in a combined behavior that allows one to tune electrical characteristics. In conclusion, as local inhomogeneities of electrical and electronic behavior can have a significant impact on the overall device performance, the demonstrated nanoscale characterization and analysis will be applicable to a wide range of semiconducting materials.

2D material↗
DOE OSTI2021

Critical role of structural order in bipolar redox-active molecules for organic redox flow batteries

Bipolar redox-active molecules (BRMs) have been suggested as a means to address crossover related issues in all-organic redox flow batteries (RFBs). In such species, electron donors (anolytes) and electron acceptors (catholytes) are linked by a chain, and the same chemical composition is used in both anode and cathode compartments to reduce chemical gradients and unbalanced ion transport. The resultant RFBs resemble the aqueous vanadium RFBs, but offer greater design flexibility and potentially more favorable electrochemical and physicochemical properties. Yet the complex trade-offs in these properties have been a complication. Here we developed a fundamental rubric to uncover the likely origins in the performance metrics of these BRMs that are salient for their use in RFBs. Methylene linked phenothiazine and phthalimide moieties were employed as model BRMs and variations in their properties and molecular conformations were evaluated by systematically varying the methylene linker. Our results revealed that even minimalistic changes in the linker length resulted in dramatic oscillations in the solubility and stability. Using crystallography, quantum chemistry, and molecular dynamics, we clarify that the seemingly fluctuating behavior is due to (1) the inter- and intra-molecular charge transfer between the donor and acceptor through bond or/and through space; (2) the formation of distinctive packing/clustering motifs. Both interactions are strongly dependent on the molecular conformation. As these structural factors modify the electronic structure of both electroactive functional groups and do not change monotonically, the structure–property response in BRMs is often complex. Finally, accordingly, these behaviors need to be taken into account in developing BRMs and knowledge of these structural factors will allow the more rational design of BRMs for grid-scale energy storage.

25 ENERGY STORAGE↗
DOE OSTI2025

Evaluating the Impact of Managed EV Charging for Reliable Operation of Bulk Power Systems with High Non-Dispatchable Generation

The growth of electric vehicles (EVs) and variable-generation (VG) sources introduces new challenges for power-system operations. This study introduces a modeling framework and evaluates five EV charging strategies under projected 2040 grid conditions in the Evergy service territory with high non-dispatchable generation. Using realistic EV behavior and generation models, their impacts on system peak demand, ramp rate, and reserve capacity are evaluated. Results show that only the peak-avoidance strategy effectively reduces system peak demand, while decentralized strategies-particularly cost based dynamic charging-can exacerbate peaks due to synchronized user behavior. However, ramp-rate minimization strategy significantly reduce the stress on dispatchable generation achieving the lowest maximum absolute ramp rate (MARR) (56.81 MW) and lowest reserve requirement (2.39 GW). In contrast, unmanaged and TOU random strategies increase the stress on dispatchable generation sources with increased MARR and reserve requirements. These findings highlight the importance of coordinated, system-aware managed charging strategies to ensure reliable and affordable grid operation in the presence of EVs and VG sources.

14 - SOLAR ENERGY↗
DOE OSTI2020

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

This computational study investigates the effects of energy gradients on charge hopping dynamics along a one-dimensional chain of discrete sites coupled to quantum bath, which is modeled at the level of Pauli master equation (PME). This study also assesses the performance of different approximations for the hopping rates. Three different methods for solving the PME, a fourth order Runge–Kutta method, numerical diagonalization of the rate matrix followed by analytic propagation, and kinetic Monte Carlo simulation method, are tested and confirmed to produce virtually identical values of time dependent mean square displacement, diffusion constant, and mobility. Five different rate expressions, exact numerical evaluation of Fermi’s Golden Rule (FGR) rate, stationary phase interpolation (SPI) approximation, semiclassical approximation, classical Marcus rate, and Miller–Abrahams rate, are tested to help understand the effects of approximations in representing quantum environments in the presence of energy gradients. The results based on direct numerical evaluation of FGR rate exhibit transition from diffusive to non-diffusive behavior with the increase in the gradient and show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath. Among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall. A comparison of two different methods to calculate the mobility identifies drift motion of the population distribution as the major source of non-diffusive behavior and provides more reliable information on the contribution of quantum bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗