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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electrochemical and Spectroscopic Evidence on the One-Electron Reduction of U(VI) to U(V) on Magnetite

Reduction of U(VI) to U(VI) on mineral surfaces is often considered a one-step two-electron process. However, stabilized U(V), with no evidence of U(IV), found in recent studies Indicates U(VI) can undergo a one-electron reduction to U(V) without further progression to U(VI),. We investigated reduction pathways of uranium by reducing U(VI) electrochemically on a, magnetite electrode at,pH 3.4. Cyclic voltammetry confirms the one-electron reduction of U(VI) . Formation of nanosize uranium precipitates on the magnetite surface at reducing potentials and dissolution of the solids at oxidizing potentials are observed by in situ electrochemical atomic force microscopy. XPS, analysis Of the magnetite electrodes polarized in uranium solutions at voltages - from -0.1 to -0.9 V (E-U(VI)/U(V)(0)= -0.135 V vs Ag/AgCl) show the presence of, only U(V) and U(VI). The sample with the highest U(V)/U(VI) ratio was prepared at -0.7 V, where the longest average U-O-axial distance of 2.05 + 0.01 A was evident in the same sample revealed by extended X-ray absorption fine structure analysis. The results demonstrate that the electrochemical reduction of U(VI) On magnetite only yields,U(V), even at a potential of -0.9 V, which favors the one-electron reduction mechanism, U(V) does not disproportionate but stabilizes on magnetite through precipitation Of mixed-valence state -U(V)/U(VI) solids.

Atomic force microscopy↗
DOE OSTI2025

Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers

The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.

Group theory↗
DOE OSTI2022

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

The nature of electron transfer across metal oxide–water interfaces depends significantly on the band gap of the oxide and its band edge energies relative to the potentials of relevant aqueous redox couples. Here we focus on the water interface with MgO, a prototypical wide band gap oxide whose conduction band edge is close in energy to that of water. We investigate the behavior of an excess electron at and out of equilibrium near the interface using ab initio molecular dynamics based on hybrid density functional theory. Our simulations show that under equilibrium conditions the excess electron (donated by an Al impurity in MgO) localizes to a midgap defect state comparable in energy and shape to a hydrated electron in bulk water. To characterize the electron transfer from the conduction band of MgO to interfacial product states, we dope near-equilibrium configurations of the pristine MgO–water system with Al and run short trajectories of these instantaneously out-of-equilibrium systems. Here we observe two distinct products associated with the excess electron: a surface-localized electron (e surf –) and an aqueous hydrogen radical (H • ). The H • pathway exhibits a much higher activation barrier despite being more exoergic, making e surf – the kinetic product. Our characterization of the pathways on the basis of Marcus theory is consistent with the poor observed utility of MgO for water radiolysis. Moreover, we anticipate that the computational framework employed here will be broadly applicable to assessing electron transfer mechanisms at aqueous, photocatalytic interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Perovskite nickelates as bio-electronic interfaces

Functional interfaces between electronics and biological matter are essential to diverse fields including health sciences and bio-engineering. In this work, we report the discovery of spontaneous (no external energy input) hydrogen transfer from biological glucose reactions into SmNiO 3 , an archetypal perovskite quantum material. The enzymatic oxidation of glucose is monitored down to ~5 × 10 ⁻16 M concentration via hydrogen transfer to the nickelate lattice. The hydrogen atoms donate electrons to the Ni d orbital and induce electron localization through strong electron correlations. By enzyme specific modification, spontaneous transfer of hydrogen from the neurotransmitter dopamine can be monitored in physiological media. We then directly interface an acute mouse brain slice onto the nickelate devices and demonstrate measurement of neurotransmitter release upon electrical stimulation of the striatum region. These results open up avenues for use of emergent physics present in quantum materials in trace detection and conveyance of bio-matter, bio-chemical sciences, and brain-machine interfaces.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Large polaron formation and its effect on electron transport in hybrid perovskites

Many experiments have indicated that a large polaron may be formed in hybrid perovskites, and its existence is proposed to screen the carrier-carrier and carrier-defect scattering, thus contributing to the long lifetime of the carriers. However, a detailed theoretical study of the large polaron and its effect on carrier transport at the atomic level is still lacking. In particular, how strong is the large polaron binding energy? How does its effect compare with the effect of dynamic disorder caused by the A-site molecular rotation? And how does the inorganic sublattice vibration impact the motion of the large polaron? All of these questions are largely unanswered. In this work, using CH3NH3PbI3 as an example, we implement a tight-binding model fitted from density-functional theory to describe the electron large polaron ground state and to understand the large polaron formation and transport at its strong-coupling limit. We find that the formation energy of the large polaron is around -12 meV for the case without dynamic disorder, and -55 meV by including dynamic disorder. By performing the explicit time-dependent wavefunction evolution of the polaron state, together with the rotations of CH 3 NH 3 + and vibrations of the PbI3- sublattice, we studied the diffusion constant and mobility of the large polaron state driven by the dynamic disorder and the sublattice vibration. Two effects of the inorganic sublattice vibrations are found: on one hand, the vibration of the sublattice provides an additional driving force for carrier mobility; on the other hand, the large polaron polarization further localizes the electron, reducing its mobility. Overall, the effect of the large polaron is to slow down the electron mobility by roughly a factor of two. We believe that both dynamic disorder due to rotation of the organic molecule, and large polaron effects induced by the polarization and vibration of the inorganic sublattice, play important roles for the electronic structure and carrier dynamics of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geometrical picture of the electron–electron correlation at the large- D limit

In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schrödinger equation. Such an error in the different calculations is not directly observable as there is no simple quantum mechanical operator, apart from correlation functions, that correspond to such quantity. Here, we use the dimensional scaling approach, in which the electrons are localized at the large-dimensional scaled space, to describe a geometric picture of the electronic correlation. Both, the mean field, and the exact solutions at the large-D limit have distinct geometries. Thus, the difference might be used to describe the correlation effect. Moreover, correlations can be also described and quantified by the entanglement between the electrons, which is a strong correlation without a classical analog. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics and bounded by the area law for local gapped Hamiltonians of interacting many-body systems. This study opens up the possibility of presenting a geometrical picture of the electron–electron correlations and might give a bound on the correlation energy. Furthermore, the results at the large-D limit and at D = 3 indicate the feasibility of using the geometrical picture to get a bound on the electron–electron correlations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electronic Response of Aluminum-Bearing Minerals

Aluminum-bearing minerals show different hydrogen evolution and dissolution properties when subjected to radiation, but the complicated sequence of events following interaction with high-energy radiation is not understood. To gain insight into the possible mechanisms of hydrogen production in nanoparticulate minerals, we study the electronic response of three common aluminum-bearing minerals with varying hydrogen content: gibbsite (Al(OH)3), boehmite (AlOOH), and alumina (Al2O3) using electron energy loss spectroscopy, X-ray photoelectron spectroscopy, and first-principles electronic structure calculations. We find that the amount of hydrogen has only a small effect on the number and spectrum of photoexcitations in this class of materials. The highly anisotropic mobility of valence band holes, however, suggests that the differences in radiolytic behavior are related to differences in hole-mediated chemistry at the lateral faces of mineral particles.

Prange, Micah P.↗
DOE OSTI2024

Electron energy gain due to a laser frequency modulation experienced by electron during betatron motion

Direct laser acceleration of electrons is an important energy deposition mechanism for laser-irradiated plasmas that is particularly effective at relativistic laser intensities in the presence of quasi-static laser-driven plasma electric and magnetic fields. These radial electric and azimuthal magnetic fields provide transverse electron confinement by inducing betatron oscillations of forward-moving electrons undergoing laser acceleration. Electrons are said to experience a betatron resonance when the frequency of betatron oscillations matches the average frequency of the laser field oscillations at the electron position. In this paper, we show that the modulation of the laser frequency as seen by an electron performing betatron oscillations can be another important mechanism for net energy gain that is qualitatively different from the betatron resonance. Specifically, we show that the frequency modulation experienced by the electron can lead to net energy gain in the regime where the laser field performs three oscillations per betatron oscillation. There is no net energy gain in this regime without the modulation because the energy gain is fully compensated by the energy loss. The modulation slows down the laser oscillation near transverse stopping points, increasing the time interval during which the electron gains energy and making it possible to achieve net energy gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Modeling the electron cyclotron emission radiation signature from suprathermal electrons in a tokamak

An Electron Cyclotron Emission (ECE) modeling code has been developed to model ECE radiation with an arbitrary electron momentum distribution, a small oblique angle, both ordinary (O-mode) and extraordinary polarizations (X-mode), and multiple cyclotron frequency harmonics. The emission and absorption coefficients are calculated using the Poynting theorem from the cold plasma dispersion and the electron–microwave interaction from the full anti-Hermitian tensor. The modeling shows several ECE radiation signatures that can be used to diagnose the population of suprathermal electrons in a tokamak. First, in an n = 2 X-mode (X2) optically thick plasma and oblique ECE view, the modeling shows that only suprathermal electrons, which reside in a finite region of the velocity and space domains, can effectively generate cyclotron emissions to the ECE receiver. The code also finds that the O1 mode is sensitive to suprathermal electrons of both a high v ⊥ and v || , while the X2 mode is dominantly sensitive to suprathermal electrons of a high v ⊥ . Finally, the modeling shows that an oblique ECE system with both X/O polarization and a broad frequency coverage can be used to effectively yield information of the suprathermal electron population in a tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Observation of electron cloud instabilities and emittance dilution at the Cornell electron-positron Storage ring Test Accelerator

Electron cloud related emittance dilution and instabilities of bunch trains limit the performance of high intensity circular colliders. One of the key goals of the Cornell electron-positron storage ring Test Accelerator (CesrTA) research program is to improve our understanding of how the electron cloud alters the dynamics of bunches within the train. Single bunch beam diagnostics have been developed to measure the beam spectra, vertical beam size, two important dynamical effects of beams interacting with the electron cloud, for bunch trains on a turn-by-turn basis. Experiments have been performed at CesrTA to probe the interaction of the electron cloud with stored positron bunch trains. The purpose of these experiments was to characterize the dependence of beam-electron cloud interactions on the machine parameters such as bunch spacing, vertical chromaticity, and bunch current. The beam dynamics of the stored beam, in the presence of the electron cloud, was quantified using: 1) a gated beam position monitor (BPM) and spectrum analyzer to measure the bunch-by-bunch frequency spectrum of the bunch trains, 2) an x-ray beam size monitor to record the bunch-by-bunch, turn-by-turn vertical size of each bunch within the trains. In this study we report on the observations from these experiments and analyze the effects of the electron cloud on the stability of bunches in a train under many different operational conditions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Direct measurement of electron heating in electron-only reconnection in a laboratory mini-magnetosphere

We report on the experimental observation of electron heating in electron-only magnetic reconnection in laser-driven laboratory mini-magnetosphere on the Large Plasma Device (LAPD) at the University of California, Los Angeles. In this experiment, a fast-flowing plasma impacts a pulsed magnetic dipole embedded within LAPD’s magnetized ambient plasma, creating an ion-scale magnetosphere and driving electron-only magnetic reconnection between the background and dipole field lines. The electron velocity distribution is measured across the reconnection region using noncollective Thomson scattering, enabling determination of electron temperature and density. Significant electron heating is observed in the electron diffusion region, increasing from an initial temperature of 1.8 to 9.5 eV, corresponding to a 40% local conversion of Poynting flux into electron enthalpy flux. Particle-in-cell simulations that provide insights into the heating mechanisms are also presented.

Rovige, Lucas [Department of Physics and Astronomy↗
DOE OSTI2015

Measurement of parity-violating asymmetry in electron-deuteron inelastic scattering

The parity-violating asymmetries between a longitudinally polarized electron beam and an unpolarized deuterium target have been measured recently. The measurement covered two kinematic points in the deep-inelastic scattering region and five in the nucleon resonance region. We provide here details of the experimental setup, data analysis, and results on all asymmetry measurements including parity-violating electron asymmetries and those of inclusive pion production and beam-normal asymmetries. The parity-violating deep-inelastic asymmetries were used to extract the electron-quark weak effective couplings, and the resonance asymmetries provided the first evidence for quark-hadron duality in electroweak observables. These electron asymmetries and their interpretation were published earlier, but are presented here in more detail.

Wang, D.↗
DOE OSTI2019

Electron radiated power in cyclotron radiation emission spectroscopy experiments

The recently developed technique of Cyclotron Radiation Emission Spectroscopy (CRES) uses frequency information from the cyclotron motion of an electron in a magnetic bottle to infer its kinetic energy. Here we derive the expected radio-frequency signal from an electron in a waveguide CRES apparatus from first principles. We demonstrate that the frequency-domain signal is rich in information about the electron's kinematic parameters and extract a set of measurables that in a suitably designed system are sufficient for disentangling the electron's kinetic energy from the rest of its kinematic features. This lays the groundwork for high-resolution energy measurements in future CRES experiments, such as the Project 8 neutrino mass measurement.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

SENSEI at SNOLAB: Single-Electron Event Rate and Implications for Dark Matter

We present results from data acquired by the SENSEI experiment at SNOLAB after a major upgrade in May 2023, which includes deploying 16 new sensors and replacing the copper trays that house the CCDs with a new light-tight design. We observe a single-electron event rate of (1.39±0.11)×10^{-5} e^{-}/pix/day, corresponding to (39.8±3.1) e^{-}/gram/day. This is an order-of-magnitude improvement compared to the previous lowest single-electron rate in a silicon detector and the lowest for any photon detector in the wavelength range between near-infrared and ultraviolet. We use these data to obtain a 90% confidence level upper bound of 1.53×10^{-5} e^{-}/pix/day and to set constraints on sub-GeV dark matter candidates that produce single-electron events. We hypothesize that the data taken at SNOLAB in the previous run, with an older tray design for the sensors, contained a larger rate of single-electron events due to light leaks. We test this hypothesis using data from the SENSEI detector located in the MINOS cavern at Fermilab.

dark matter↗
DOE OSTI2023

Comparative Study of Nonlinear Black-Box Modeling for Power Electronics Converters

With the increasing penetration level of renewable sources and power electronics loads in modern power systems, accurate and computationally efficient models are needed. Black-box model (BBM) could be a useful method in such systems. However, not very extensive research efforts have been made for power electronics BBM so far, and existing works mostly focus on steady-state operation, neglecting the important transient behaviors such as load transients, voltage transients, and faults. This paper presents a comparative study of three commonly used nonlinear BBM approaches for transient behaviors of power electronics converters. Comparison methods are proposed, and the evaluations are conducted under different transients using a grid-connected single-phase photovoltaic inverter. The findings of this study provide valuable references for further feasibility investigations on implementing BBMs in large-scale power electronics-rich power systems.

Qiao, Liang↗
DOE OSTI2017

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. Here, we propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Defining Electron Bifurcation in the Electron-Transferring Flavoprotein Family

Electron bifurcation is the coupling of exergonic and endergonic redox reactions to simultaneously generate (or utilize) low- and high-potential electrons. It is the third recognized form of energy conservation in biology and was recently described for select electron-transferring flavoproteins (Etfs). Etfs are flavin-containing heterodimers best known for donating electrons derived from fatty acid and amino acid oxidation to an electron transfer respiratory chain via Etf-quinone oxidoreductase. Canonical examples contain a flavin adenine dinucleotide (FAD) that is involved in electron transfer, as well as a non-redox-active AMP. However, Etfs demonstrated to bifurcate electrons contain a second FAD in place of the AMP. To expand our understanding of the functional variety and metabolic significance of Etfs and to identify amino acid sequence motifs that potentially enable electron bifurcation, we compiled 1,314 Etf protein sequences from genome sequence databases and subjected them to informatic and structural analyses. Etfs were identified in diverse archaea and bacteria, and they clustered into five distinct well-supported groups, based on their amino acid sequences. Gene neighborhood analyses indicated that these Etf group designations largely correspond to putative differences in functionality. Etfs with the demonstrated ability to bifurcate were found to form one group, suggesting that distinct conserved amino acid sequence motifs enable this capability. Indeed, structural modeling and sequence alignments revealed that identifying residues occur in the NADH- and FAD-binding regions of bifurcating Etfs. Altogether, a new classification scheme for Etf proteins that delineates putative bifurcating versus nonbifurcating members is presented and suggests that Etf-mediated bifurcation is associated with surprisingly diverse enzymes.

59 BASIC BIOLOGICAL SCIENCES↗