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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Comparative Observations of the Outer Belt Electron Fluxes and Precipitated Relativistic Electrons

Relativistic electron precipitation (REP) refers to the release of high‐energy electrons initially trapped in the outer radiation belt, which then precipitate into Earth's upper atmosphere, contributing significantly to the rapid depletion of radiation belt electron flux. This study presents a statistical analysis of REP observations collected by the Calorimetric Electron Telescope (CALET) experiment aboard the International Space Station from 2015 to the present day. Specifically, the analysis utilizes count rates acquired from the two top scintillators constituting the top charge detector, each sensitive to electrons with energies above 1.5 and 3.4 MeV, respectively. Analysis of CALET data reveals a previously unreported semi‐annual variation in the occurrence of REP events. REP periodicities resemble those observed for trapped electron fluxes in the outer belt. Furthermore, their amplitude follows the overall trend of solar wind high‐speed streams and the solar activity.

Sergio E. Vidal-Luengo↗
DOE OSTI2023

Nanopatterned electron beams for temporal coherence and deterministic phase control of x-ray free-electron lasers

A method includes accelerating an electron bunch along a direction of propagation to a relativistic energy and partitioning the electron bunch by transmitting the electron bunch through a grating at the relativistic energy. The grating includes a plurality of alternating narrow portions and wide portions. The narrow portions have a first thickness in a direction substantially parallel to the direction of propagation of the electron bunch, and the wide portions have a second thickness in the direction substantially parallel to the direction of propagation of the electron bunch. The second thickness is greater than the first thickness. The method also includes generating a pulse of light using the partitioned electron bunch.

Graves, William↗
DOE OSTI2025

Differential Ligation Alters Electronic State and Coupling Signals of Iron-Sulfur Clusters in Flavin-Based Electron Bifurcation

Flavin-based electron bifurcation (FBEB) is employed by microorganisms for controlling pools of redox equivalents by reversibly splitting electron pairs into high- and low-energy levels from an initial midpoint potential. Our ability to harness this phenomenon is crucial for biocatalytic design which is limited by our understanding of energy coupling in the bifurcation system. In Pyrococcus furiosus, FBEB is carried out by the NADH-dependent ferredoxin:NADP+-oxidoreductase (NfnSL), coupling the uphill reduction of ferredoxin in NfnL to the downhill reduction of NAD+ in NfnS from oxidation of NADPH. Flanking the bifurcating flavin are two site-differentiated iron-sulfur clusters; the nearest is a glutamate-ligated [4Fe-4S] cluster in NfnL. Recent biochemical experiments substituting the native glutamate with cysteine led to loss of coupling between the uphill and downhill pathways, in contrast to the tight thermodynamic coupling in the native system. To understand how this decoupling is biochemically manifested by the cysteine-substituted [4Fe-4S] in NfnL, we employed electron paramagnetic resonance (EPR) spectroscopy to identify changes in electronic architecture and square wave voltammetry (SWV) to probe thermodynamic shifts produced by the substitution. We observed notable g-value shifts in the EPR for the cysteine-substituted iron-sulfur cluster in addition to significant downward shifts in the redox potential, as well as the disappearance of several low-field signals observed in the native NfnSL complex. These results suggest the site-differentiated glutamate residue facilitates higher spin states in the [4Fesingle bond4S] cluster to bridge energetic gaps in electron transfer to the bifurcating flavin in the native complex, preventing unwanted short-circuiting seen in the cysteine-substituted complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Accurate prediction of mega-electron-volt electron beam properties from UED using machine learning

To harness the full potential of the ultrafast electron diffraction (UED) and microscopy (UEM), we must know accurately the electron beam properties, such as emittance, energy spread, spatial-pointing jitter, and shot-to-shot energy fluctuation. Owing to the inherent fluctuations in UED/UEM instruments, obtaining such detailed knowledge requires real-time characterization of the beam properties for each electron bunch. While diagnostics of these properties exist, they are often invasive, and many of them cannot operate at a high repetition rate. Here, we present a technique to overcome such limitations. Employing a machine learning (ML) strategy, we can accurately predict electron beam properties for every shot using only parameters that are easily recorded at high repetition rate by the detector while the experiments are ongoing, by training a model on a small set of fully diagnosed bunches. Applying ML as real-time noninvasive diagnostics could enable some new capabilities, e.g., online optimization of the long-term stability and fine single-shot quality of the electron beam, filtering the events and making online corrections of the data for time-resolved UED, otherwise impossible. This opens the possibility of fully realizing the potential of high repetition rate UED and UEM for life science and condensed matter physics applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Variable magnetic field electron spectrometer to measure hot electrons in the range of 50–460 keV

Resonance absorption (RA) occurs when a p-polarized electromagnetic wave, obliquely incident on an inhomogeneous plasma, tunnels past its turning point and resonantly excites an electron plasma wave (EPW) at the critical density. This phenomenon is important, for instance, in the direct drive approach to inertial fusion energy and is a particular example of a wider phenomenon in plasma physics known as mode conversion, which is crucial for heating magnetic fusion devices, such as tokamaks, via RF heating. Direct measurement of these RA-generated EPW accelerated hot electrons, with energy in the range of a few tens to a few hundreds of keV, is a challenging task due to the relatively low deflecting magnetic fields needed. The solution described here is a magnetic electron spectrometer (MES) with a continually changing magnetic field, lower at the entrance of the MES and gradually increasing toward the end, that enables the measurement of a wide spectral range of electrons with energies between 50 and 460 keV. Electron spectra taken in a LaserNetUS RA experiment were acquired from plasmas generated by irradiating polymer targets with the combination of an ~300 ps pulse followed by a series of ten high intensity 50–200 fs duration laser pulses from the ALEPH laser at Colorado State University. In conclusion, the high intensity beam is designed as spike trains of uneven duration and delay pulses in order to modify the RA phenomenon.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Correlated Double-Electron Additions at the Edge of a Two-Dimensional Electronic System

We create laterally large and low-disorder GaAs quantum-well-based quantum dots that act as small two-dimensional electron systems. We monitor tunneling of single electrons to the dots by means of capacitance measurements and identify single-electron capacitance peaks in the addition spectrum from occupancies of one up to thousands of electrons. The data show two remarkable phenomena in the Landau level filling factor range ν = 2 to ν = 5 in selective probing of the edge states of the dot: (i) Coulomb blockade peaks arise from the entrance of two electrons rather than one; (ii) at and near ν = 5/2 and at fixed gate voltage, these double-height peaks appear uniformly in a magnetic field with a flux periodicity of h/2e, but they group into pairs at other filling factors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2022

A 2D Kaleidoscope of Electron Heat Fluxes Driven by Auroral Electron Precipitation

Electron heat flux is an important value for ionospheric space weather modeling networks. Utilizing the 2D array of Time History of Events and Macroscale Interactions during Substorms all-sky-imager (ASI) observations, Gabrielse et al. (2021, https://doi.org/10.3389/fphy.2021.744298) described a new method that estimates the auroral scale sizes of intense precipitating electron energy fluxes and their mean energies during two substorms on 16 February 2010. These parameters in combination with SuperThermal Electron Transport code were used to develop a new methodology to calculate electron thermal fluxes from data inputs in 2D during one of the substorms at 09:40:00 UT across Canada and Alaska. To test the effect of various precipitation lifetimes on electron heat flux values, boxcar averages ranging from 0 to 900 s were applied to the ASI data. These data are then combined with the newly developed kinetic simulation to determine the thermal fluxes associated with the observed diffuse and discrete precipitation.

Electron precipitation in aurora↗
DOE OSTI2025

Valence Electron Distributions from Sub-Angstrom Convergent Beam Electron Diffraction

Modern aberration-corrected scanning transmission electron microscopes can acquire four-dimensional data sets (“4D STEM”) by recording convergent beam electron diffraction (CBED) patterns, using precisely positioned, sub-angstrom probes. Here, we demonstrate that these patterns can probe the site symmetry, atomic displacements, and valence electron distributions at individual atomic columns. To this end, 4D STEM CBED patterns were acquired from SrTiO 3 single crystals and compared with patterns calculated using scattering potentials derived from density functional theory. Here, we show that an aspherical valence electron charge build-up at the oxygen sites causes intensity asymmetries in the low-angle scattering portion of the patterns. Using strained SrTiO 3 films containing subtle polar displacements within nanometer-sized domains, it is shown that the high-angle scattering portion in each pattern is sensitive to atomic displacements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetics for the reaction between the solvated electron and dissolved oxygen in n-dodecane from 2.5 to 40 °C

Temperature-controlled, time-resolved picosecond electron pulse radiolysis was utilized to measure the rate of reaction between the solvated electron (eS–) and dissolved oxygen in n-dodecane solutions from 2.5 to 40 °C for the first time. At 20.0 °C, the reaction rate was determined to be k(eS– + O2) = (4.54 ± 0.21) × 1010 M-1 s-1, with an activation energy of Ea = 14.4 ± 1.3 kJ mol-1. These newly determined kinetic parameters are important for predicting and managing the effects of aerated environments on the degradation of organic solvents used in nuclear fuel reprocessing technologies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Electron Transfer Beyond the Outer Membrane: Putting Electrons to Rest

Extracellular electron transfer (EET) is the physiological process that enables the reduction or oxidation of molecules and minerals beyond the surface of a microbial cell. The first bacteria characterized with this capability were Shewanella and Geobacter, both reported to couple their growth to the reduction of iron or manganese oxide minerals located extracellularly. A key difference between EET and nearly every other respiratory activity on Earth is the need to transfer electrons beyond the cell membrane. The past decade has resolved how well-conserved strategies conduct electrons from the inner membrane to the outer surface. However, recent data suggest a much wider and less well understood collection of mechanisms enabling electron transfer to distant acceptors. This review reflects the current state of knowledge from Shewanella and Geobacter, specifically focusing on transfer across the outer membrane and beyond—an activity that enables reduction of highly variable minerals, electrodes, and even other organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Elucidating Electron Storage and Distribution within the Pentaheme Scaffold of Cytochrome c Nitrite Reductase (NrfA)

Cytochrome c nitrite reductases (CcNIR or NrfA) play important roles in the global nitrogen cycle by conserving the usable nitrogen in the soil. Here, the electron storage and distribution properties within the pentaheme scaffold of Geobacter lovleyi NrfA were investigated via EPR spectroscopy coupled with chemical titration experiments. Initially, a chemical reduction method was established to sequentially add electrons to the fully oxidized protein, one equivalent at a time. The step–by–step reduction of the hemes was then followed using UV–Vis and EPR spectroscopy. EPR–spectral simulations elucidate the sequence of heme reduction within the pentaheme scaffold, and identify the signals of all five hemes in the EPR spectra. Electrochemical experiments ascertain the reduction potentials for each heme, observed in a narrow +11 (Heme 5) to –212 mV (Heme 3) range (vs SHE). Based on quantitative analysis/simulation of the EPR data, we demonstrate that Hemes 4 and 5 are reduced first (before the active site Heme 1) and serve the purpose of an electron storage unit within the protein. To probe the role of the central Heme 3, a H108M NrfA variant was generated where the reduction potential of Heme 3 is shifted positively (from –212 mV to +29 mV). Here, the H108M mutation significantly impacts the distribution of electrons within the pentaheme scaffold and the reduction potentials of the hemes, reducing the catalytic activity of the enzyme to 3% compared to wild–type. We propose that this is due to Heme 3’s important role as an electron gateway in the wild–type enzyme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optical and Electronic Losses Arising from Physically Mixed Interfacial Layers in Perovskite Solar Cells

Perovskite solar cell device performance is affected by optical and electronic losses. To minimize these losses in solar cells, it is important to identify their sources. Here, we report the optical and electronic losses arising from physically mixed interfacial layers between the adjacent component materials in highly efficient two terminal (2T) all-perovskite tandem, single junction wide-bandgap, and single junction narrow-bandgap perovskite-based solar cells. Physically mixed interfacial layers as the sources of optical and electronic losses are identified from spectroscopic ellipsometry measurements and data analysis followed by comparisons of simulated and measured external quantum efficiency spectra. Parasitic absorbance in the physically mixed regions between silver metal electrical contacts and electron transport layers (ETLs) near the back contact and a physical mixture of commercial indium tin oxide and hole transport layers (HTL) near the front electrical contact lead to substantial optical loss. Here, a lower-density void + perovskite nucleation layer formed during perovskite deposition at the interface between the perovskite absorber layer and the HTL causes electronic losses due to incomplete collection of photogenerated carriers likely originating from poor coverage and passivation of the initially nucleating grains.

14 SOLAR ENERGY↗
DOE OSTI2023

Bonds over Electrons: Proton Coupled Electron Transfer at Solid–Solution Interfaces

This Perspective argues that most redox reactions of materials at an interface with a protic solution involve net proton-coupled electron transfer (PCET) (or other cation-coupled ET). This view contrasts with the traditional electron-transferfocused view of redox reactions at semiconductors, but redox processes at metal surfaces are often described as PCET. Taking a thermodynamic perspective, transfer of an electron is typically accompanied by a stoichiometric proton, much as the chemistry of lithium-ion batteries involves coupled transfers of e – and Li + . The PCET viewpoint implicates the surface–H bond dissociation free energy (BDFE) as the preeminent energetic parameter and its conceptual equivalents, the electrochemical ne – /nH + potential versus the reversible hydrogen electrode (RHE) and the free energy of hydrogenation, ΔG° H . These parameters capture the thermochemistry of PCET at interfaces better than electronic parameters such as Fermi energies, electron chemical potentials, flatband potentials, or band-edge energies. A unified picture of PCET at metal and semiconductor surfaces is presented. Exceptions, limitations, implications, and future directions motivated by this approach are described.

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

Proton-Coupled Electron Transfer Mechanisms for CO 2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine

Immobilized cobalt phthalocyanine (CoPc) is a highly promising architecture for the six-proton, six-electron reduction of CO 2 to methanol. This electroreduction process relies on proton-coupled electron transfer (PCET) reactions that can occur by sequential or concerted mechanisms. Immobilization on a conductive support such as carbon nanotubes or graphitic flakes can fundamentally alter the PCET mechanisms. We use density functional theory (DFT) calculations of CoPc adsorbed on an explicit graphitic surface model to investigate intermediates in the electroreduction of CO 2 to methanol. Our calculations show that the alignment of the CoPc and graphitic electronic states influences the reductive chemistry. These calculations also distinguish between charging the graphitic surface and reducing the CoPc and adsorbed intermediates as electrons are added to the system. This analysis allows us to identify the chemical transformations that are likely to be concerted PCET, defined for these systems as the mechanism in which protonation of a CO 2 reduction intermediate is accompanied by electron abstraction from the graphitic surface to the adsorbate without thermodynamically stable intermediates. Furthermore, this work establishes a mechanistic pathway for methanol production that is consistent with experimental observations and provides fundamental insight into how immobilization of the CoPc impacts its CO 2 reduction chemistry.

Adsorption↗
DOE OSTI2024

Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO 3

One of the central challenges in condensed matter physics is to comprehend systems that have strong disorder and strong interactions. In the strongly localized regime, their subtle competition leads to glassy electron dynamics which ceases to exist well before the insulator-to-metal transition is approached as a function of doping. Here, we report on the discovery of glassy electron dynamics deep inside the good metal regime of an electron-doped quantum paraelectric system: KTaO 3 . We reveal that upon excitation of electrons from defect states to the conduction band, the excess injected carriers in the conduction band relax in a stretched exponential manner with a large relaxation time, and the system evinces simple aging phenomena—a telltale sign of glassy dynamics. Most significantly, we observe a critical slowing down of carrier dynamics below 35 K, concomitant with the onset of quantum paraelectricity in the undoped KTaO 3 . Our combined investigation using second harmonic generation technique, density functional theory and phenomenological modeling demonstrates quantum fluctuation-stabilized soft polar modes as the impetus for the glassy behavior. This study addresses one of the most fundamental questions regarding the potential promotion of glassiness by quantum fluctuations and opens a route for exploring glassy dynamics of electrons in a well-delocalized regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper

Here, we report optical pumping and x-ray absorption spectroscopy experiments at the Pohang Accelerator Laboratory free electron laser that probes the electron dynamics of a graphene monolayer adsorbed on copper in the femtosecond regime. By analyzing the results with ab initio theory we infer that the excitation of graphene is dominated by indirect excitation from hot electron-hole pairs created in the copper by the optical laser pulse. However, once the excitation is created in graphene, its decay follows a similar path as in many previous studies of graphene adsorbed on semiconductors, i.e., rapid excitation of strongly coupled optical phonons and eventual thermalization. It is likely that the lifetime of the hot electron-hole pairs in copper governs the lifetime of the electronic excitation of the graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗