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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nematic antiferromagnetism and deconfined criticality from the interplay between electron-phonon and electron-electron interactions

Systems with strong electron-phonon couplings typically exhibit various forms of charge order, while strong electron-electron interactions lead to magnetism. In this work, we use determinant quantum Monte Carlo calculations to solve a model on a square lattice with a caricature of these interactions. In the limit where electron-electron interactions dominate it has antiferromagnetic order, while where electron-phonon coupling dominates there is columnar valence-bond-solid (VBS) order. We find an intervening phase that hosts coexisting nematic and antiferromagnetic orders. We have also found evidence of a Landau-forbidden continuous quantum phase transition with an emergent O(4) symmetry between the VBS and the nematic antiferromagnetic phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

Machine learning (ML) approximations to density functional theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present, they are not applicable to varying electronic states, and in particular, they are not well suited for molecular systems in which the local electronic structure is sensitive to the medium to long-range electronic environment. With this issue as the focal point, we present a new machine learning approach called "BpopNN" for obtaining efficient approximations to DFT PESs. Conceptually, the methodology is based on approaching the true DFT energy as a function of electron populations on atoms; in practice, this is realized with available density functionals and constrained DFT (CDFT). Additionally, the new approach creates approximations to this function with neural networks. These approximations thereby incorporate electronic information naturally into a ML approach, and optimizing the model energy with respect to populations allows the electronic terms to self-consistently adapt to the environment, as in DFT. We confirm the effectiveness of this approach with a variety of calculations on LinHn clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Laboratory observations of RF emission at plasma electron frequency and n + 1/2 times the electron cyclotron frequency in electron beam-plasma and beam-beam interactions

Electric field emissions at frequencies of (n + 1/2) times the electron cyclotron frequency have been generated in a large-scale electron beam experiment in a vacuum facility. These emissions arise when a contrastreaming beam configuration exists, the primary beam consisting of monoenergetic electrons (50 eV to 5 keV) and the other beam of lower-energy backscattered secondary electrons. It is suggested that the same mechanism could also be the source of the observed 3/2 times the electron cyclotron frequency emissions at auroral latitudes. In the absence of the beam-beam instability, weak oscillations were observed at the plasma frequency. In the latter case no significant modifications of the primary beam velocity distribution occurred, and the beam configuration is adequately described by single-particle motion in the ambient magnetic field.

Bernstein, W.↗
DOE OSTI2021

Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems

In this work, we present a method to efficiently combine the computation of electron–electron and electron–phonon self-energies, which enables the evaluation of electron–phonon coupling at the G 0 W 0 level of theory for systems with hundreds of atoms. In addition, our approach, which is a generalization of a method recently proposed for molecules [J. Chem. Theory Comput.2018, 14, 6269–6275], enables the inclusion of nonadiabatic and temperature effects at no additional computational cost. We present results for diamond and defects in diamond and discuss the importance of numerically accurate G 0 W 0 band structures to obtain robust predictions of zero point renormalization (ZPR) of band gaps, and of the inclusion of nonadiabatic effects to accurately compute the ZPR of defect states in the band gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Electron-helium and electron-neon scattering cross sections at low electron energies using a photoelectron source

Absolute electron-helium and electron-neon scattering cross sections have been measured at low electron energies using the powerful technique of photoelectron spectroscopy. The measurements have been carried out at 17 electron energies varying from 0.7 to 10 eV with an accuracy of + or - 2.7 percent. The results obtained in the present work have been compared with other recent measurement and calculations.

Kumar, Vijay↗
DOE OSTI2024

Use of Grid-Forming Medium-Voltage Power Electronics Hub in a Microgrid Setting

This paper presents the application of a new design of a multiport, modular, medium-voltage power electronics hub (M3PE-HUB) in a microgrid setting. The M3PE-HUB system was modeled in a digital real-time simulator (DRTS) and integrated into the Banshee microgrid test system. This paper presents the preliminary DRTS simulation-based results of the M3PE-HUB system connected in a test microgrid system. Verification and validation of the M3PE-HUB architecture and controls in the test microgrid setting are the primary contributions of this work. The results of the operation during the islanding and resynchronization process indicate the feasibility of the proposed architecture in a microgrid setting. This paper also presents results for a system reconfiguration use case where the M3PE-HUB was used to reconfigure the system under a fault condition.

grid forming↗
NASA NTRS1986

The beta-SiC(100) surface studied by low energy electron diffraction, Auger electron spectroscopy, and electron energy loss spectra

The beta-SiC(100) surface has been studied by low energy electron diffraction, Auger electron spectroscopy, high resolution electron energy loss spectra (HREELS), and core level excitation EELS. Two new Si-terminated phases have been discovered, one with (3 x 2) symmetry, and the other with (2 x 1) symmetry. Models are presented to describe these phases. New results, for the C-rich surface, are presented and discussed. In addition, core level excitation EELS results are given and compared with theory.

Dayan, M.↗
DOE OSTI2020

Nuclear-Electronic Orbital Ehrenfest Dynamics

The recently developed real-time nuclear-electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically pro- tons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei, preventing a complete de- scription of the coupled nuclear-electronic dynamics and spectroscopy. In this work, we describe the dynamical interaction between the other nuclei and the electron-proton subsystem with the mixed quantum-classical Ehrenfest dynamics method. The NEO- Ehrenfest approach propagates the electrons and quantum protons in a time-dependent variational framework, while the remaining nuclei move classically on the correspond- ing average electron-proton vibronic surface. This approach includes the non-Born- Oppenheimer eects between the electrons and quantum protons with RT-NEO and between the classical nuclei and the electron-proton subsystem with Ehrenfest dynam- ics. Spectral features for vibrational modes involving both quantum and classical nuclei are resolved from the time-dependent dipole moments. Moreover, nuclear quantum ef- fects are included directly in nonadiabatic dynamics simulations. The excited state intramolecular proton transfer in the o-hydroxybenzaldehyde molecule is shown to be faster and to exhibit a larger kinetic isotope eect with NEO-Ehrenfest compared to classical Ehrenfest dynamics. This work shows that the NEO-Ehrenfest method is a powerful tool to study dynamical processes with coupled electronic and nuclear degrees of freedom.

Zhao, Luning↗
NASA NTRSDate not supplied

How Auroral Electron Precipitations Contribute to the Formation of Electron Heat Fluxes to the Ionosphere?

Electron heat fluxes (also called electron thermal fluxes) in the ionosphere are carried by thermal electrons whose energy is below a few eV. Electron heat fluxes greatly impact on electron temperature, which is a fundamental parameter in the ionospheric dynamics. At the high latitude in the auroral regions electron heat flux is originated dominantly from the magnetosphere through high-energy electron energy fluxes. High-energy electron fluxes in the diffuse auroral region can undergo multiple backscatters between the magnetically conjugated regions of both hemispheres, and different kind of wave-particle interactions along the magnetic field line. High-energy electron fluxes in discrete auroral region can be trapped below the auroral acceleration region and can also undergo backscatter and multiple reflection. These processes, in turn, amplify super-thermal electrons (<~500-600 eV) that dominantly form electron heat fluxes through Coulomb collision between thermal electrons. Such electron heat fluxes play an important role to determine electron temperature profile in the ionosphere, which is one of the key parameters that controls the ionospheric dynamics. Thus, it is necessary to include electron heat flux as a topside energy input in all global ionospheric models. We demonstrate all above results based on Superthermal Electron Transport (STET), Superthermal Proton, Electron and Atomic Hydrogen tRansport in the Ionosphere and Thermosphere (SPEAH-RIT), and Comprehensive Inner Magnetosphere and Ionospheres (CIMI) codes developed at NASA Goddard Space Flight Center.

George V. Khazanov↗
DOE OSTI2021

Where Have All of the Electrons Gone? Understanding the Role of Alternative Electron Flow and O 2 Reduction in Balancing Cellular Redox (Final Technical Report)

An informed understanding of the fundamentals of light-driven electron transfer reactions in photoautotrophic organisms is necessary to enable improved photosynthetic efficiencies for the production of renewable fuels and novel biomaterials. To obtain high photosynthetic yields, light energy must be efficiently coupled to the fixation of CO 2 . Sub-optimal environmental conditions and metabolic routing (caused by blocks in biosynthetic routes) can severely impact the conversion of light energy to biomass and lead to reactive oxygen production, which in turn can cause cellular damage and productivity losses. Hence, plants, algae, and photosynthetic bacteria have evolved a network of alternative outlets to sustain the flow of photosynthetically derived-electrons. Our research was focused on the nature and integration of these outlets. The data obtained in this project will inform efforts to rationally engineer crop plants and algae to improve photosynthetic yields by enhancing electron transfer reactions to CO 2 reduction and targeted biomass accumulation. A major project research thrust was focused on identifying and quantifying the flow of photosynthetic reductant through electron transfer circuits that result in the light-dependent reduction of O 2 . New energy management strategies were identified that are used when normal carbon assimilation pathways are compromised due to nutrient deprivation, and/or by a reduction in starch synthesis/carbon storage, all conditions resulting in highly reduced intracellular redox pools. The green alga Chlamydomonas reinhardtii, and likely many other algae, have multiple O 2 -reducing pathways that play critical roles in maintaining cellular metabolic balance and scavenging electrons that could potentially cause cellular damage, which in some instances leads to reduced photosynthetic yields but increased fitness. We explored the activities of three essential outlets associated with Chlamydomonas reinhardtii photosynthetic electron transport: (1) reduction of O 2 to H 2 O through Flavodiiron proteins (FLVs) and (2) Plastid Terminal Oxidases (PTOX), and (3) the synthesis of starch. Real-time measurements of O 2 exchange demonstrated that FLVs immediately engage during dark to light transitions, allowing electron transport when the CBBC is not fully activated. Under these conditions, we quantified, for the first time, maximal FLV activity and its overall capacity to direct photosynthetic electrons towards O 2 reduction. However, when starch synthesis is compromised, a greater proportion of electrons is directed toward O 2 reduction through the FLVs, while PTOX, which is sensitive to the PQ pool redox state, is activated. This suggests, that starch synthesis has an important role in priming/regulating CBBC and electron transport. We also identified a biological ‘switch’ in the green alga Chlamydomonas reinhardtii that reversibly restricts photosynthetic electron transport (PET) at the cytochrome b 6 f complex when reductant and ATP generated by PET are in excess of the capacity of carbon metabolism to utilize these products; we specifically show a restriction at this switch when sta6 mutant cells, which cannot synthesize starch, are limited for nitrogen (growth inhibition) and subjected to a dark to light transition. This restriction causes diminished electron flow to PSI, which prevents PSI photodamage, and the plastid alternative oxidase (PTOX) becomes fully activated, serving as an electron valve that dissipates excitation energy absorbed by PSII, thereby lessening PSII photoinhibition. Furthermore, illumination of the cells following the dark acclimation gradually diminishes the restriction at the switch. Future engineering of these switches may allow more effective electron transfer to lipid (biofuel) pathways and diminish the number of electrons “wasted” in the reduction of O 2 to water. Lastly, we explored metabolic routing of electrons during algal fermentation and discovered multiple novel pathways that are activated when the preferred anoxic routes are blocked. These provide valuable products (e.g. lactate, glycerol) that can be used in broad portfolio of biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Forward silicon vertex/tracking detector design and R$\&$D for the future Electron-Ion Collider

The proposed high-luminosity high-energy Electron-Ion Collider (EIC) will provide a clean environment to precisely study several fundamental questions in the fields of high-energy and nuclear physics . A low material budget and high granularity silicon vertex/tracking detector is critical to carry out a series of hadron and jet measurements at the future EIC especially for the heavy flavor product reconstruction or tagging. The conceptual design of a proposed forward silicon tracking detector with the pseudorapidity coverage from 1.2 to 3.5 has been developed in integration with different magnet options and the other EIC detector sub-systems. The tracking performance of this detector enables precise heavy flavor hadron and jet measurements in the hadron beam going direction. The detector R&D for the proposed silicon technology candidates: Low Gain Avalanche Diode (LGAD) and radiation hard depleted Monolithic Active Pixel Sensor (MALTA), which can provide good spatial and timing resolutions, is underway. Bench test results of the LGAD and MALTA prototype sensors will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Electron-only reconnection and associated electron heating and acceleration in PHASMA

In this work, using incoherent Thomson scattering, electron heating and acceleration at the electron velocity distribution function (EVDF) level are investigated during electron-only reconnection in the PHAse Space MApping (PHASMA) facility. Reconnection arises during the merger of two kink-free flux ropes. Both push and pull type reconnection occur in a single discharge. Electron heating is localized around the separatrix, and the electron temperature increases continuously along the separatrix with distance from the X-line. The local measured gain in enthalpy flux is up to 70% of the incoming Poynting flux. Notably, non-Maxwellian EVDFs comprised of a warm bulk population and a cold beam are directly measured during the electron-only reconnection. The electron beam velocity is comparable to, and scales with, electron Alfvén speed, revealing the signature of electron acceleration caused by electron-only reconnection. The observation of oppositely directed electron beams on either side of the X-point provides “smoking-gun” evidence of the occurrence of electron-only reconnection in PHASMA. 2D particle-in-cell simulations agree well with the laboratory measurements. The measured conversion of Poynting flux into electron enthalpy is consistent with recent observations of electron-only reconnection in the magnetosheath [Phan et al., Nature 557, 202 (2018)] at similar dimensionless parameters as in the experiments. The laboratory measurements go beyond the magnetosheath observations by directly resolving the electron temperature gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Phase-stable self-modulation of an electron-beam in a magnetic wiggler

Electron-beams with a sinusoidal energy modulation have the potential to emit sub-femtosecond x-ray pulses in a free-electron laser. The energy modulation can be generated by overlapping a powerful infrared laser with an electron-beam in a magnetic wiggler. Here we report on a new infrared source for this modulation, coherent radiation from the electron-beam itself. In this self-modulation process, the current spike on the tail of the electron-beam radiates coherently at the resonant wavelength of the wiggler, producing a six-period carrier-envelope-phase (CEP) stable infrared field with gigawatt power. This field creates a few MeV, phase-stable modulation in the electron-beam core. The modulated electron-beam is immediately useful for generating sub-femtosecond x-ray pulses at any machine repetition rate, and the CEP-stable infrared field may find application as an experimental pump or timing diagnostic.

wiggler↗
DOE OSTI2019

Microbial electron uptake in microbial electrosynthesis: a mini-review

Abstract Microbial electron uptake (EU) is the biological capacity of microbes to accept electrons from electroconductive solid materials. EU has been leveraged for sustainable bioproduction strategies via microbial electrosynthesis (MES). MES often involves the reduction of carbon dioxide to multi-carbon molecules, with electrons derived from electrodes in a bioelectrochemical system. EU can be indirect or direct. Indirect EU-based MES uses electron mediators to transfer electrons to microbes. Although an excellent initial strategy, indirect EU requires higher electrical energy. In contrast, the direct supply of cathodic electrons to microbes (direct EU) is more sustainable and energy efficient. Nonetheless, low product formation due to low electron transfer rates during direct EU remains a major challenge. Compared to indirect EU, direct EU is less well-studied perhaps due to the more recent discovery of this microbial capability. This mini-review focuses on the recent advances and challenges of direct EU in relation to MES.

Biotechnology & Applied Microbiology↗