Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “electron dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Simulation of Polarized Light-Induced Electron Transfer with a Trapped-Ion Qutrit System

Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. Here this study describes a quantum simulation method that explores the influence of light polarization on electron transfer between two molecules. By implementing precise and coherent control among the quantum states of trapped atomic ions, we can induce quantum dynamics that mimic the electron-transfer dynamics in molecules. We use three-level systems (qutrits), rather than traditional two-level systems (qubits), to enhance the simulation efficiency and realize high-fidelity simulations of electron-transfer dynamics. We treat the quantum interference between the electron coupling pathways from a donor with two degenerate excited states to an acceptor and analyze the transfer efficiency. We also examine the potential error sources that enter the quantum simulations. The trapped-ion systems have favorable scalings with system size compared to those of classical computers, promising access to richer electron-transfer simulations.

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

Statistically elucidated responses from low-signal contrast mechanisms in ultrafast electron microscopy

The emergence of ultrafast electron microscopy (UEM) has enabled the discovery of strongly correlated dynamic mechanisms, including electron–phonon coupling, structural phase transitions, thermal transport, and electromagnetic deflection. Most UEM systems operate stroboscopically, meaning that the technique is susceptible to artifacts, mistakes, and misinterpretation of the data due to extensive experimental effort. In contrast to the ultrafast designation, data acquisition is extraordinarily slow because the electron beam has significantly reduced signal compared to traditional transmission electron microscopy due to pulsing the electron beam. Consequently, the sample may drift, tilt, or undergo irreversible structural changes that are independent of the time-resolved dynamics throughout the experimental time frame. Furthermore, these datasets require significant user interpretation that can be problematic when proper controls are not implemented thoroughly. Here, we demonstrate a new algorithm designed to separate ultrafast structural dynamics from long-term artifacts using a LiNbO 3 sample experiencing electrically driven surface acoustic wave propagation. Additionally, we provide examples of the impact of user bias when analyzing the data and provide a methodology, which enables the extraction of time-resolved responses when the image signal is extraordinarily low. Overall, the goal of this publication is to provide methods that validate the experimental results and reduce researcher biases during UEM data interpretation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2017

Electron Drift Resonance in the MHD-Coupled Comprehensive Inner Magnetosphere-Ionosphere Model

Relativistic electrons in the outer radiation belt are highly dynamic and respond to interplanetary solar wind structures interacting with the Earth's magnetic field. A known mechanism dictating electron dynamics is the drift-resonant interaction with ultralow frequency (ULF) waves. The present work simulates the ring current and radiation belt electron populations in the bounce-averaged, kinetic Comprehensive Inner Magnetosphere-Ionosphere model coupled with the Block Adaptive Tree Solar Wind Roe-type Upwind Scheme global magnetospheric magnetohydrodynamic (MHD) code using an idealized ULF wave solar wind density driver. ULF waves generated with 10 min periods (at 1.67 mHz frequencies) in the MHD model are characterized and the corresponding energization of electrons and radial transport of electron phase space density is presented. The drift-resonant electron energy is determined in the simulation and is consistent with the electron resonance conditions in dipolar magnetic fields. The present results will be an important component of understanding inner magnetospheric dynamics and how these inner magnetospheric populations interact with ULF waves resulting from interplanetary solar wind structures.

Komar, C. M.↗
DOE OSTI2025

Dynamic Competition between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes through Polarons

Controlling the effects of photoexcited polarons in transition metal oxides can enable the long time-scale charge separation necessary for renewable energy applications and controlling new quantum phases through dynamically tunable electron–phonon coupling. In previously studied transition metal oxides, polaron formation is facilitated by a photoexcited ligand-to-metal charge transfer (LMCT). When the polaron is formed, oxygen atoms move away from iron centers, which increases carrier localization at the metal center and decreases charge hopping. Studies of yttrium iron garnet and erbium iron oxide have suggested that strong electron and spin correlations can modulate photoexcited polaron formation. To understand the interplay between strong spin and electronic correlations in highly polar materials, we studied gadolinium iron oxide (GdFeO 3 ), which selectively forms photoexcited polarons through an Fe–O–Fe superexchange interaction. Excitation-wavelength-dependent transient extreme ultraviolet (XUV) spectroscopy selectively excites LMCT and metal-to-metal charge transfer (MMCT) transitions. Here, the LMCT transition suppresses photoexcited polaron formation due to the balance between superexchange and Hubbard interactions, while MMCT transitions result in photoexcited polaron formation within 250 ± 40 fs. Ab initio theory demonstrates that electron and hole polarons localize on iron centers following MMCT. In addition to understanding how strong electronic and spin correlations can control strong electron–phonon coupling, these experiments separately measure electron and hole polaron interactions on neighboring metal centers for the first time, providing insight into a large range of charge-transfer and Mott–Hubbard insulators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Size-dependent errors in real-time electron density propagation

Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree–Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and material systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in RT density propagation. We analyze the performance of RT density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although the RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials.

Chemistry↗
DOE OSTI2021

Effects of the dynamical magnetization state on spin transfer

We utilize simulations of electron scattering by a chain of dynamical quantum spins to analyze the interplay between the spin transfer effect and the magnetization dynamics.We show that the complex interactions between the spin-polarized electrons and the dynamical states of the local spins can be decomposed into separate processes involving electron reflection and transmission, as well as absorption and emission of magnons—the quanta of magnetization dynamics. Analysis shows that these processes are substantially constrained by the energy and momentum conservation laws, resulting in a significant dependence of spin transfer on the electron’s energy and the dynamical state of the local spins. Here, our results suggest that exquisite control of spin transfer efficiency and of the resulting dynamical magnetization states may be achievable by tailoring the spectral characteristics of the conduction electrons and of the magnetic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

A study of magnetosphere dynamics during auroral electrojet events by observations of energetic electron intensity changes at synchronous orbit

The central theme of the considered investigation is the surprising detailed correlation between dynamical changes in electron directional intensity measurements at synchronous orbit and the auroral electrojet currents in the polar ionosphere. The statistical study reported has been carried out following the discovery by Erickson and Winckler (1973) of a close relationship between the time profiles of auroral electrojet intensifications and electron intensity decreases observed in the pre-midnight sector at synchronous orbit. The electron data used in the study were obtained during 1967 and 1968 by the University of Minnesota magnetic spectrometer carried onboard ATSl.

Erickson, K. N.↗
NASA NTRS2010

Particle Access and Charging Environments in the Lunar Wake

A plasma wake a region of low density, high temperature plasma forms on the far side of the Moon when solar wind, magnetosheath, and magnetotail plasma flows past the Moon [Manka, 1973; Ogilvie et al., 1996; Farrell et al., 1998; Halekas et al., 2005]. Ion populations in these flows typically have much smaller thermal velocity than bulk speed and are therefore excluded from the plasma wake while the large thermal electron velocity allows the lighter negatively charged particles to stream ahead of the ions into the wake. Charge separation due to electrons streaming ahead of the ions into the wake from the wake boundary establishes an ambipolar electric field which impedes the motion of electron flow and accelerates ions into the wake [Ogilvie et al., 1996; Farrell et al., 1997]. We have conducted a theoretical study of acceleration (and deceleration) of charged particles in lunar plasma environments, which investigated the mechanisms responsible for allowing solar wind entry into the lunar wake, and for producing energetic particle distributions observed within the lunar wake. To this end, the investigation utilized a macroscale 3D hybrid particle-in-cell numerical model of the interaction of the Moon with external plasma environments to compute electric fields in the lunar environment for a variety of external plasma conditions and interplanetary magnetic field orientations. Ion dynamics were attained from the hybrid code while electron dynamics were determined by considering electron test particle trajectories through the fields established in the hybrid code. Results from the code will be presented to evaluate charging environments within the lunar wake.

Parker, Linda↗
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Verification of an improved computational design procedure for TWT-dynamic refocuser-MDC systems with secondary electron emission losses

A computational procedure for the design of TWT-refocuser-MDC systems was used to design a short 'dynamic' refocusing system and highly efficient four-stage depressed collector for a 200-W 8-18-GHz TWT. The computations were carried out with advanced multidimensional computer programs which model the electron beam as a series of disks of charge and follow their trajectories from the RF input of the TWT, through the slow-wave structure and refocusing section, to their points of impact in the depressed collector. Secondary emission losses in the MDC were treated semiquantitatively by injecting a representative beam of secondary electrons into the MDC analysis at the point of impact of each primary beam. A comparison of computed and measured TWT and MDC performance showed very good agreement. The electrodes of the MDC were fabricated from a particular form of isotropic graphite that was selected for its low secondary electron yield, thermal expansion characteristics, ease of machinability and vacuum properties. This MDC was tested at CW for more than 1000 h with negligible degradation in TWT and MDC performances.

Ramins, P.↗
DOE OSTI2020

TeraChem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics

TeraChem was born in 2008 with the goal of providing fast on-the-fly electronic structure calculations to facilitate ab initio molecular dynamics studies of large biochemical systems such as photoswitchable proteins and multichromophoric antenna complexes. Originally developed for videogaming applications, graphics processing units (GPUs) offered a low-cost parallel computer architecture that became more accessible for general-purpose GPU computing with the release of CUDA in 2007. The evaluation of the electron repulsion integrals (ERIs) is a major bottleneck in electronic structure codes and provides an attractive target for acceleration on GPUs. Thus, highly efficient routines for evaluation of and contractions between the ERIs and density matrices were implemented in TeraChem. Here, electronic structure methods were developed and implemented to leverage these integral contraction routines, resulting in the first quantum chemistry package designed from the ground up for GPUs. This GPU acceleration makes TeraChem capable of performing large-scale ground and excited state calculations in the gas and condensed phase. Today, TeraChem's speed forms the basis for a suite of quantum chemistry applications, including optimization and dynamics of proteins, automated and interactive chemical discovery tools, and large-scale nonadiabatic dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Nonlinear dynamics of proton beams with hollow electron lens in the CERN high-luminosity LHC

The design stored beam energy in the CERN high-luminosity large hadron collider (HL-LHC) upgrade is about 700 MJ, with about 36 MJ in the beam tails, according to estimates based on scaling considerations from measurements at the LHC. Such a large amount of stored energy in the beam tails poses serious challenges on its control and safe disposal. In particular, orbit jitters can cause significant losses on primary collimators, which can lead to accidental beam dumps, magnet quenches, or even permanent damage to collimators and other accelerator elements. Thus, active control of the diffusion speed of halo particles is necessary and the use of hollow electron lenses (HELs) represents the most promising approach to handle overpopulated tails at the HL-LHC. HEL is a very powerful and advanced tool that can be used for controlled depletion of beam tails, thus enhancing the performance of beam halo collimation. For these reasons, HELs have been recently included in the HL-LHC baseline. In this paper, we present detailed beam dynamics calculations performed with the goal of defining HEL specifications and operational scenarios for HL-LHC. The prospects for effective halo control in HL-LHC are presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1984

A Lagrangian theory of the classical spinning electron

A Lagrangian is defined that governs the dynamics of a classical electron with spin, moving under the influence of electromagnetic forces. The Euler-Lagrange equations associated with this Lagrangian for space-time position x exp-alpha provide a generalization of the Lorentz force law. The remaining Euler-Lagrange equations lead directly to the (generalized) Frenkel (1926)-Thomas (1927)-BMT (1959) equations.

Nash, P. L.↗
DOE OSTI2024

Dynamic STEM-EELS for single-atom and defect measurement during electron beam transformations

This study introduces the integration of dynamic computer vision–enabled imaging with electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). This approach involves real-time discovery and analysis of atomic structures as they form, allowing us to observe the evolution of material properties at the atomic level, capturing transient states traditional techniques often miss. Rapid object detection and action system enhances the efficiency and accuracy of STEM-EELS by autonomously identifying and targeting only areas of interest. This machine learning (ML)–based approach differs from classical ML in that it must be executed on the fly, not using static data. We apply this technology to V-doped MoS 2 , uncovering insights into defect formation and evolution under electron beam exposure. This approach opens uncharted avenues for exploring and characterizing materials in dynamic states, offering a pathway to increase our understanding of dynamic phenomena in materials under thermal, chemical, and beam stimuli.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Measurement of the dynamic charge susceptibility near the charge density wave transition in ErTe 3

A charge density wave (CDW) is a phase of matter characterized by a periodic modulation of valence electron density coupled with lattice distortion. Its formation is closely tied to the dynamical charge susceptibility, χ(q, ω) , which reflects the collective electron dynamics of the material. Despite decades of study, χ(q, ω) near a CDW transition has never been measured at nonzero momentum, q, with meV energy resolution. Here, we investigate the canonical CDW transition in ErTe 3 using momentum-resolved electron energy loss spectroscopy, a technique uniquely sensitive to valence band charge excitations. Unlike phonons, which soften via the Kohn anomaly, we find the electronic excitations exhibit purely relaxational dynamics well described by a diffusive model, with the diffusivity peaking just below the critical temperature, T C1 . Additionally, we report for the first time a divergence in the real part of χ(q, ω) in the static limit (ω → 0), a long-predicted hallmark of CDWs. Unexpectedly, this divergence occurs as T → 0, with only a weak thermodynamic signature at T = T C1 . Our study necessitates a reexamination of the traditional description of CDW formation in quantum materials.

M-EELS↗
DOE OSTI2025

Probing Surface Plasmon Dynamics in Periodic Nanostructures through Ultrafast Electron Microscopy

Surface plasmon polaritons (SPPs) can be manipulated to localize and guide light in subwavelength distances, enabling them to find applications in a wide range of areas, from sensing to quantum computing. Among several methods of SPP excitation, periodic arrays of nano- and microstructures are of particular interest, as they enable engineering SPP properties through structural parameters. Here, in this study, using the photon-induced near-field electron microscopy (PINEM) technique, we investigated the mode formation, coupling, interference, and decay of SPPs in square and hexagonal arrays of circular nanoholes under both visible and near-infrared excitation. Polarization-resolved analysis revealed the key factors governing SPP localization and interference patterns, showing that the periodicity and symmetry of the array primarily determine the SPP interference patterns and their orientation, while pump polarization mainly modulates their intensity. Time-resolved PINEM measurements demonstrated the spatial dependence of the SPP temporal characteristics. In addition, cathodoluminescence (CL) spectroscopy was employed to examine the intrinsic plasmonic characteristics of the structure. Finite difference time domain (FDTD) simulations showed strong agreement with both PINEM and CL measurements on the spatial and spectral behavior of SPPs. Understanding the spatiotemporal dynamics of SPPs on nanostructures beyond the diffraction limit is crucial for optimizing plasmonic structures for advanced photonic and quantum technologies.

Plasmonics↗
DOE OSTI2021

Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

Abstract The delicate interplay of covalent and non‐covalent interactions in proteins is inherently quantum mechanical and highly dynamic in nature. To directly interrogate the evolving nature of the electronic structure of proteins, we carry out 100‐ps‐scale ab initio molecular dynamics simulations of three representative small proteins with range‐separated hybrid density functional theory. We quantify the nature and length‐scale of the coupling of residue‐specific charge probability distributions in these proteins. While some nonpolar residues exhibit expectedly narrow charge distributions, most polar and charged residues exhibit broad, multimodal distributions. Even for nonpolar residues, we observe sequence‐specific deviations corresponding to charge accumulation or depletion that would be challenging to capture in a fixed charge force field. We quantify the effect of residue‐residue interactions on charge distributions first with linear cross‐correlations. We then show how additional insight can be gained from evaluating the mutual information of charge distributions. We show that a significant number of residues couple most strongly with residues that are distant in both sequence and space over a range of secondary structures including α‐helical, β‐sheet, disulfide bridging, and lasso motifs. The mutual information analysis is necessary to capture coupling between some polar and charged residues that would be otherwise missed.

Yang, Zhongyue↗