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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Evidence of electron microbunching in laser-driven modulated downramp injection and prospects for beam-driven implementation

Plasma accelerators can generate high-energy, high-brightness electron beams over centimeter-scale distances, offering novel pathways to compact x-ray free-electron lasers. Generating beams pre-bunched at the desired radiation wavelength would significantly enhance longitudinal coherence and reduce saturation length. Plasma density-modulated downramp injection offers an in-situ way to generate such beams with nanometer-scale bunching. Here we report the first experimental evidence of this mechanism in a laser-driven wakefield accelerator, showing that modulated density downramps generate modulated electron energy spectra absent in unmodulated cases. Particle-in-cell simulations reproduce these observations and reveal bunching factors of 0.05 at 0.4 μm, with a compression factor of approximately 7. Building on this demonstration, we propose a beam-driven implementation for FACET-II to generate multi-GeV beams pre-bunched at hundreds of nanometers wavelength, with sub-micrometer emittance, kiloampere peak current, and sub-percent slice energy spread. Two-stage magnetic compression enables tunable bunching from optical to extreme ultraviolet wavelengths while achieving peak currents exceeding 100 kA. Coherent transition radiation calculations confirm diagnostic feasibility. This approach offers a promising path towards compact, high-energy pre-bunched electron sources for advanced photon science applications.

electron microbunching↗
DOE OSTI2025

Electron capture of superheavy nuclei with realistic lepton wave functions

The superheavy nuclei push the periodic table of the elements and the chart of the nuclides to their limits, providing a unique laboratory for studies of the electron-nucleus interactions. The most important weak decay mode in known superheavy nuclei is electron capture (EC). In the standard calculations of EC, the lepton wave functions are usually considered in the lowest-order approximation. In this work, we investigate the sensitivity of EC rates on the choice of the electron wave functions by (i) assuming the single-particle approximation for the electron wave functions, and (ii) carrying out Dirac-Hartree-Fock (DHF) calculations. The nuclear response is generated based on the state-of-the-art quasiparticle random phase approximation employing relativistic nuclear energy density functional theory. Here, we show that using the improved lepton wave functions reduces the EC rates up to 40% in the superheavy nucleus oganesson (𝑍=118). Interestingly, because of screening effects, the difference between the EC rates obtained with the DHF and single-particle calculations is fairly small.

Atomic orbital↗
DOE OSTI2024

Foreword: Special Section on Multiphysics Aspects of Power Electronics Packaging - Power Die, Power Module, and Converter Level - Part 1

Power electronics are increasingly being used to condition electricity for a wide array of applications, such as transportation (on land, air, and water), data centers, radio frequency, directed energy, wind, solar, and grid-tied applications. To increase power density, performance, efficiency, and reliability and reduce cost, innovations and developments are needed in the multiphysics packaging of power electronics at a die, module, and converter level. This includes fundamental research and development related to emerging high-voltage, high-temperature, and high-switching-frequency power electronics; packaging materials; thermal materials and interfaces; fluid-based thermal management technologies; reliability; condition monitoring; and prognostics. To address these important aspects, this Special Section on Multiphysics Aspects of Power Electronics Packaging includes several articles to be published in two parts. More details are given below on the articles included in the first part.

condition monitoring↗
DOE OSTI2024

Foreword: Special Section on Multiphysics Aspects of Power Electronics Packaging—Power Die, Power Module, and Converter Level: Part 2

Power electronics are increasingly being used to condition electricity for a wide array of applications, such as transportation (on land, air, and water), data centers, radio frequency, directed energy, wind, solar, and grid-tied applications. Here, to increase power density, performance, efficiency, and reliability-as well as to reduce cost-innovations and developments are needed in the multiphysics packaging of power electronics at a die, module, and converter level. This includes fundamental R&D related to emerging high-voltage, high-temperature, and high-switching-frequency power electronics, packaging materials, thermal materials and interfaces, fluid-based thermal management technologies, reliability, condition monitoring, and prognostics. Latest developments in this area are published as a Special Section on Multiphysics Aspects of Power Electronics Packaging. The first part was published in the May 2024 issue of the IEEE Transactions on Components, Packaging and Manufacturing Technology (Volume 14, Issue 5). The second part of that Special Section is being published in this issue. A brief summary of the papers included in the second part are given below.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Geometry-driven modeling of electron localization in InAs/GaAs double quantum dots

The coupled electronic states in two-dimensional (2D) and three-dimensional (3D) double quantum dot (DQD) systems are investigated using a phenomenological model applied to InAs/GaAs heterostructures. The single-band k • p effective potential approach previously proposed by our group is employed to numerically calculate the energy spectrum and spatial localization of a single electron, serving as an indicator of the coupling strength within the binary system. For identical quantum dots (QDs) in a DQD, the electronic states exhibit ideal coherence. We systematically vary the DQD geometry and the strength of the confinement potential (via an applied electric field) to examine the effects of symmetry breaking and the sensitivity of electron localization in both identical and nearly identical DQDs. Our results show that coherence in DQDs is highly sensitive to these subtle variations. This sensitivity can be harnessed to detect changes in the surrounding environment, such as fluctuations in chemical or electrical properties that affect the DQD system.

electron localization↗
DOE OSTI2024

Investigation of the thermal decomposition of Pu(IV) oxalate: a transmission electron microscopy study

The degradation of the internal structure of plutonium (IV) oxalate during calcination was investigated with Transmission Electron Microscopy (TEM), electron diffraction, Electron Energy-Loss Spectroscopy (EELS), and 4D Scanning TEM (STEM). TEM lift-outs were prepared from samples that had been calcined at 300°C, 450°C, 650°C and 950°C. The resulting phase at all calcination temperatures was identified as PuO 2 with electron diffraction. The grain size range was obtained with high-resolution TEM. In addition, 4D STEM images were analyzed to provide grain size distributions. In the 300°C calcined sample, the grains were <10 nm in diameter, at 650°C, the grains ranged from 10 to 20 nm, and by 950°C, the grains were 95–175 nm across. Using the Kolmogorov-Smirnov (K-S) two sample test, it was shown that morphological measurements obtained from 4D-STEM provided statistically significant distributions to distinguish samples at the different calcination conditions. Using STEM-EELS, carbon was shown to be present in the low temperature calcined samples associated with oxalate but had formed carbon (possibly graphite) deposits in the 950°C calcined sample. This work highlights the new methods of STEM-EELS and 4D-STEM for studying the internal structure of special nuclear materials (SNM).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Embedding Reverse Electron Transfer Between Stably Bare Cu Nanoparticles and Cation‐Vacancy CuWO 4

Cu nanoparticles (NPs) have attracted widespread attention in electronics, energy, and catalysis. However, conventionally synthesized Cu NPs face some challenges such as surface passivation and agglomeration in applications, which impairs their functionalities in the physicochemical properties. Here, the issues above by engineering an embedded interface of stably bare Cu NPs on the cation-vacancy CuWO 4 support is addressed, which induces the strong metal-support interactions and reverse electron transfer. Various atomic-scale analyses directly demonstrate the unique electronic structure of the embedded Cu NPs with negative charge and anion oxygen protective layer, which mitigates the typical degradation pathways such as oxidation in ambient air, high-temperature agglomeration, and CO poisoning adsorption. Kinetics and in situ spectroscopic studies unveil that the embedded electron-enriched Cu NPs follow the typical Eley-Rideal mechanism in CO oxidation, contrasting the Langmuir-Hinshelwood mechanism on the traditional Cu NPs. This mechanistic shift is driven by the Coulombic repulsion in anion oxygen layer, enabling its direct reaction with gaseous CO to form the easily desorbed monodentate carbonate.

Cu nanoparticles↗
DOE OSTI2024

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Directly Fused Porphyrin‐Tetracyanopentacenequinone Conjugates: Role of the Cross‐Conjugated, Powerful Electron Acceptor in Promoting Highly Efficient Charge Separation

Tetracyanopentacenequinone, a powerful electron acceptor, is fused directly to the porphyrin π-system to create a new class of donor-acceptor conjugates. Owing to the direct fusion and electron-deficient property of tetracyanopentacenequinone, strong intramolecular charge transfer both in the ground and excited states was witnessed. As a control, porphyrin fused with pentacenequinone was also investigated. Upon complete spectral and electrochemical characterization, the excited state properties were initially probed by time-dependent DFT studies, and the occurrence of electron transfer from different excited states was established. Free-energy calculations revealed higher exothermic electron transfer (>600 mV) than the control pentacenequinone-porphyrin systems. Pump-probe studies covering broad spatial and temporal regions revealed efficient excited state charge separation. This was unlike the control pentacenequinone-porphyrin system, where slow charge separation was witnessed only in the case of the zinc derivatives but not the free-base ones, followed by the populating of the triplet excited state. The lifetimes of the charge-separated states ranged between 30–500 ps depending on the solvent and metal ion in the porphyrin cavity. Nanosecond transient absorption studies established the charge recombination path to populate the triplet state of porphyrin or directly to the ground state as a function of solvent polarity and the nature of the conjugate. Furthermore, the significance of cross-conjugated tetracyanopentacenequinone fused directly to the porphyrin π system in promoting highly exothermic and efficient charge separation, irrespective of its cross conjugation, is borne out from this study.

Cross conjugation↗
DOE OSTI2024

Enhanced Interfacial Electron Transfer in Photocatalyst-Natural Enzyme Coupled Artificial Photosynthesis System: Tuning Strategies and Molecular Simulations

Laccase is capable of catalyzing a vast array of reactions, but its low redox potential limits its potential applications. The use of photocatalytic materials offers a solution to this problem by converting absorbed visible light into electrons to facilitate enzyme catalysis. Herein, MIL-53(Fe) and NH 2 -MIL-53(Fe) serve as both light absorbers and enzyme immobilization carriers, and laccase is employed for solar-driven chemical conversion. Electron spin resonance spectroscopy results confirm that visible light irradiation causes rapid transfer of photogenerated electrons from MOF excitation to T1 Cu(II) of laccase, significantly increasing the degradation rate constant of tetracycline (TC) from 0.0062 to 0.0127 min -1 . Conversely, there is only minimal or no electron transfer between MOF and laccase in the physical mixture state. Theoretical calculations demonstrate that the immobilization of laccase's active site and its covalent binding to the metal-organic framework surface augment the coupled system's activity, reducing the active site accessible from 27.8 to 18.1 Å. In conclusion, the constructed photo-enzyme coupled system successfully combines enzyme catalysis’ selectivity with photocatalysis's high reactivity, providing a promising solution for solar energy use.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electron–Phonon Coupling in Copper-Substituted Lead Phosphate Apatite

Recent reports of room-temperature, ambient pressure superconductivity in copper-substituted lead phosphate apatite, commonly referred to as LK99, have prompted numerous theoretical and experimental studies into its properties. As the electron–phonon interaction is a common mechanism for superconductivity, the electron–phonon coupling strength is an important quantity to compute for LK99. In this work, we compare the electron–phonon coupling strength among the proposed compositions of LK99. The results of our study are in alignment with the conclusion that LK99 is a candidate for low-temperature, not room-temperature, superconductivity if electron–phonon interaction is to serve as the mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The effect of filament peaking on electron beam weld quality

Electron beam welding uses high intensity beams that are generated by an electron emitting cathode under high vacuum conditions. The cathode, typically a ribbon or wire filament of refractory metal, must be heated to sufficiently high temperatures for electron emission to occur and must be carefully controlled to produce the desired beam current while at the same time optimizing filament lifetime. Traditional methods for doing this in commonly used triode gun assemblies consist of first finding the filament knee point in the filament current versus beam current relationship that produces the desired beam current for a given beam voltage. The filament current is then increased by some amount, typically 5–10%, per conventional wisdom to produce a peaked beam. This investigation studies and quantifies the beam and weld quality produced by underkneed and overpeaked filaments using electron beam diagnostics to measure the power density distribution of these beams. Underkneed filaments are shown to have power densities that drop off very quickly below the traditional knee, resulting in poor weld penetration. Kneed filaments do not reach the full beam intensity and also produce shallow welds. Increasing the filament current 10% above the traditional knee was shown to produce a circular Gaussian-like beam with peaked intensity optimized for welding and for filament lifetime. Further increases in the filament current that produce overpeaked beams do not significantly change the beam or weld quality and would only contribute to a reduced filament lifetime.

Electron Beam Welding↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
DOE OSTI2024

Promoting electrochemical rates by concurrent ionic-electronic conductivity enhancement in high mass loading cathode electrode

Enhancing the fast charging capacity of thick electrodes with high mass loading is imperative in expediting the widespread adoption of electric vehicles. Nonetheless, the insufficient charge transfer kinetics of thick electrodes hinder the movement of effective electrons and ions, hence diminishing capacity at high current rates. In this work, we applied sustainable and biodegradable cellulose nanocrystals (CNCs) as electrode additives. It is the first time to simultaneously improve the electronic conductivity by optimizing the carbon dispersion and establishing electron transfer networks, as well as boosting the ionic conductivity of electrodes by shortening the ion transfer pathway. Specifically, the LiNi 0.6 Mn 0.2 Co 0.2 O 2 electrodes incorporating 1% dual functional CNCs additive exhibit improved effective electrical conductivity from 0.11 to 0.16 S/m and risen effective ionic conductivity from 0.36 to 0.62 S/m, in comparison to counterpart electrodes without CNCs. Therefore, the 1% CNC electrode with a high mass loading of 27.0 mg/cm 2 delivers a discharge capacity of 128 mAh/g at 1 C, which is superior to that of the CNC-free electrodes (95 mAh/g). In short, this study presents a novel environmentally friendly, economically viable, and dual-functional electrode additive that enhances both electronic and ionic conductivities with the aim of facilitating the widespread adoption of fast-charging high mass loading electrodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Projective imaging of high-energy nuclei via coherent exclusive vector meson production in electron-nucleus collisions

One of the major goals of modern nuclear experiments is to study the distributions of gluons inside nuclei at high energy. A key measurement is the coherent exclusive vector meson (VM) production in diffractive electron-nucleus collisions, where the gluon spatial distribution inside the nucleus can be obtained through a Fourier transform of the squared nuclear momentum transfer (|t|) distribution. This research aims to overcome the two main obstacles of the |t| measurement: limited precision in measuring |t| arising from the momentum resolution of the outgoing electron and the overwhelming incoherent background. We demonstrate that by measuring the projected |t| distribution along the direction perpendicular to the electron scattering plane, the effect of the outgoing electron’s momentum resolution can be effectively mitigated, and the diffractive pattern is largely restored. Furthermore, we propose to measure the angular distribution of the VM’s decay daughters to statistically remove the incoherent background.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Electron Radiation-Induced Nickel Nanoparticle Formation in KCl-ZnCl 2 Eutectic Molten Salt Using X-ray Absorption Spectroscopy

Understanding the speciation and local structure of metal solutes in molten salts is essential for predicting thermal properties and the redox and corrosion potentials of molten salts for next-generation nuclear reactors and concentrated solar power plant applications. Here, we employ X-ray absorption spectroscopy combined with electron paramagnetic resonance (EPR) measurements to investigate the effects of electron irradiation on 0.1 wt % NiCl 2 dissolved in molten eutectic KCl-ZnCl 2 salt. Radiation-driven reduction of Ni 2+ leading to nucleation and growth of Ni nanoparticles is studied as a function of electron dose (3–15 MGy) and temperature. Quantitative X-ray absorption near edge structure and linear combination fitting are utilized to investigate the extent of reduction as a function of the electron dose and temperature. A multiple-scattering (MS) approach is used for extended X-ray absorption fine structure analysis to deduce the size of the Ni nanoparticles formed and to understand the effect of the dose on the local structure of the nanoparticles. EPR studies on solidified NiCl 2 dissolved in molten eutectic KCl-ZnCl 2 salt show the formation of magnetic Ni nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigating Cu-Site Doped Cu–Sb–S Nanoparticles Using Photoelectron and Electron Paramagnetic Resonance Spectroscopy

Tetrahedrite (Cu 12 Sb 4 S 13 ) and famatinite (Cu 3 SbS 4 ) are good candidates for green energy applications because they possess promising thermoelectric and photovoltaic properties as well as contain earth-abundant and nontoxic constituents. Herein, X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and electron paramagnetic resonance spectroscopy (EPR) methods examined inherent electronic properties and interatomic magnetic interactions of Cu-site doped tetrahedrite and famatinite nanomaterials. An energy-efficient modified polyol method was utilized for the synthesis of tetrahedrite and famatinite nanoparticles doped on the Cu-site with Zn, Fe, Ni, Mn, and Co. This is the first parallel study of tetrahedrite and famatinite nanomaterials with XPS, UPS, and EPR methods alongside a systematic analysis of dopant-dependent effects on the electronic structure and magnetic interactions for each material. XPS showed that the Cu and Sb species in tetrahedrite and famatinite possess different oxidation states, while UPS characterization reveals larger dopant-dependent shifts in the work function for tetrahedrite nanoparticles (4.21 to 4.79 eV) than for famatinite nanoparticles (4.57 to 4.77 eV). Finally, all famatinite nanoparticles display an EPR signal, indicating trace amounts of paramagnetic Cu(II) present below the detection limit of XPS. For tetrahedrite, EPR signatures were observed only for the Zn-doped and Mn-doped nanoparticles, suggesting signal broadening from Cu–Cu spin exchange or spin–lattice relaxation. This study demonstrates the complementary nature of XPS and EPR techniques for studying the oxidation states of metals in solid-state nanomaterials. Comparing the electronic and magnetic properties of tetrahedrite and famatinite while studying the impact of dopant incorporation will guide future endeavors in designing sustainable, high-performance materials for renewable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗