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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Assessing Ground State Energy of Molecules and Energy Profile of the NH3 Capturing CO2 System Using the Quantum Computing Algorithms

Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.

Lee, Yueh-Lin↗
NASA NTRS2013

New Evidence for Efficient Collisionless Heating of Electrons at the Reverse Shock of a Young Supernova Remnant

Although collisionless shocks are ubiquitous in astrophysics, certain key aspects of them are not well understood. In particular, the process known as collisionless electron heating, whereby electrons are rapidly energized at the shock front, is one of the main open issues in shock physics. Here, we present the first clear evidence for efficient collisionless electron heating at the reverse shock of Tycho's supernova remnant (SNR), revealed by Fe K diagnostics using high-quality X-ray data obtained by the Suzaku satellite. We detect K beta (3p yields 1s) fluorescence emission from low-ionization Fe ejecta excited by energetic thermal electrons at the reverse shock front, which peaks at a smaller radius than Fe K alpha (2p yields 1s) emission dominated by a relatively highly ionized component. Comparisons with our hydrodynamical simulations imply instantaneous electron heating to a temperature 1000 times higher than expected from Coulomb collisions alone. The unique environment of the reverse shock, which is propagating with a high Mach number into rarefied ejecta with a low magnetic field strength, puts strong constraints on the physical mechanism responsible for this heating and favors a cross-shock potential created by charge deflection at the shock front. Our sensitive observation also reveals that the reverse shock radius of this SNR is about 10% smaller than the previous measurement using the Fe K alpha morphology from the Chandra observations. Since strong Fe K beta fluorescence is expected only from low-ionization plasma where Fe ions still have many 3p electrons, this feature is key to diagnosing the plasma state and distribution of the immediate postshock ejecta in a young SNR.

Fe K diagnostics↗
DOE OSTI2024

Ion-temperature- and density-gradient-driven instabilities and turbulence in Wendelstein 7-X close to the stability threshold

Electrostatic gyrokinetic instabilities and turbulence in the Wendelstein 7-X stellarator are studied. Particular attention is paid to the ion-temperature-gradient (ITG) instability and its character close to marginal stability [Floquet-type turbulence (Zocco et al., Phys. Rev. E, vol. 106, 2022, p. L013202) with no electron temperature gradient]. The flux tube version of the δƒ code stella (Barnes et al., J. Comput. Phys., vol. 391, 2019, pp. 365–380) is used to run linear and nonlinear gyrokinetic simulations with kinetic electrons. The nature of the dominant instability depends on the wavelength perpendicular to the magnetic field, and the results are conveniently displayed in stability diagrams that take this dependence into account. This approach highlights the presence of universal instabilities, which are less unstable but have longer wavelengths than other modes. A quasi-linear estimate of the heat flux suggests they are relevant for transport. Close to the stability threshold, the linear eigenmodes and turbulence form highly extended structures along the computational domain if the magnetic shear is small. Numerical experiments and diagnostics are undertaken to assess the resulting radial localisation of the turbulence, which affects the interaction of the latter with zonal flows. Increasing the amplitude of the magnetic shear (e.g.through current drive) has a stabilising effect on the turbulence and, thus, reduces the nonlinear energy transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Simulation of high-speed (orbital) releases of electron attachment materials in the ionosphere

The dynamics of ionospheric plasma irregularities produced by the release of electron attachment materials at orbital velocities across the geomagnetic field is studied. A two-dimensional electrostatic fluid model which includes electron attachment and mutual neutralization chemistry, self-consistent electric fields, and three-species transport is developed. Numerical simulations are performed to study the behavior at early and at late times after the release. At early times, of the order of or less than the attachment material neutral collision time, the negative ion cloud produced by the release may structure owing to the shear in the E x B velocity within the cloud. At high altitudes the cloud may bifurcate and form vortices on the back. At lower altitudes where ion-neutral collisional effects dominate, this structuring is suppressed. At late times, after a plasma depletion has formed due to neutralization chemistry, the cloud structures by the E x B interchange instability. Depending on the release altitude, the depletion structures by the collisional or inertial limit of this instability.

Scales, W. A.↗
DOE OSTI2025

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Ion injection and acceleration at quasi-perpendicular shocks

We present and discuss results of a new model for ion injections and acceleration at quasi-perpendicular collisionless shocks. We use the one-dimensional hybrid simulation (kinetic ions/fluid electrons) and impose an assumption on the ion motion so that diffusion across the magnetic field (normal to the shock front) is possible. These motions are otherwise suppressed by both one- and two-dimensional simulations. We find that, even in strictly perpendicular shocks, when scattering normal to the field is included, a fraction of the incident ions are accelerated to suprathermal energies. When reasonable scattering times are considered, only pickup ions are injected, whereas thermal solar wind ions are not. The acceleration of these ions is very rapid. We have found that a few of the initially low-energy pickup ions can reach many tens to a few hundred times the plasma ramming energy in less than 100 gyroperiods. Furthermore, highly field aligned energetic ions are found to exist upstream of the slightly oblique shock. The most direct applications of this study is toward the interpretation of observations of both solar wind and interstellar pickup ion distributions in the vicinity of interplanetary shocks which are most often quasi-perpendicular. This work also directly addresses a fundamental issue with regard to our current understanding of the anomalous component of cosmic rays.

Giacalone, J.↗
NASA NTRS2016

Modeling and Simulation of Phased Array Antennas to Support Next-Generation Satellite Design

Developing enhanced simulation capabilities has become a significant priority for the Space Communications and Navigation (SCaN) project at NASA as new space communications technologies are proposed to replace aging NASA communications assets, such as the Tracking and Data Relay Satellite System (TDRSS). When developing the architecture for these new space communications assets, it is important to develop updated modeling and simulation methodologies, such that competing architectures can be weighed against one another and the optimal path forward can be determined. There have been many simulation tools developed here at NASA for the simulation of single RF link budgets, or for the modeling and simulation of an entire network of spacecraft and their supporting SCaN network elements. However, the modeling capabilities are never fully complete and as new technologies are proposed, gaps are identified. One such gap is the ability to rapidly develop high fidelity simulation models of electronically steerable phased array systems. As future relay satellite architectures are proposed that include optical communications links, electronically steerable antennas will become more desirable due to the reduction in platform vibration introduced by mechanically steerable devices. In this research, we investigate how modeling of these antennas can be introduced into out overall simulation and modeling structure. The ultimate goal of this research is two-fold. First, to enable NASA engineers to model various proposed simulation architectures and determine which proposed architecture meets the given architectural requirements. Second, given a set of communications link requirements for a proposed satellite architecture, determine the optimal configuration for a phased array antenna. There is a variety of tools available that can be used to model phased array antennas. To meet our stated goals, the first objective of this research is to compare the subset of tools available to us, trading-off modeling fidelity of the tool with simulation performance. When comparing several proposed architectures, higher- fidelity modeling may be desirable, however, when iterating a proposed set of communication link requirements across ranges of phased array configuration parameters, the practicality of performance becomes a significant requirement. In either case, a minimum simulation - fidelity must be met, regardless of performance considerations, which will be discussed in this research. Given a suitable set of phased array modeling tools, this research then focuses on integration with current SCaN modeling and simulation tools. While properly modeling the antenna elements of a system are vital, this is only a small part of the end-to-end communication path between a satellite and the supporting ground station and/or relay satellite assets. To properly model a proposed simulation architecture, this toolset must be integrated with other commercial and government development tools, such that the overall architecture can be examined in terms of communications, reliability, and cost. In this research, integration with previously developed communication tools is investigated.

Phased Array↗
NASA NTRS1989

A current disruption mechanism in the neutral sheet for triggering substorm expansions

Two main areas were addressed in support of an effort to understand mechanism responsible for the broadband electrostatic noise (BEN) observed in the magnetotail. The first area concerns the generation of BEN in the boundary layer region of the magnetotail whereas the second area concerns the occassional presence of BEN in the neutral sheet region. For the generation of BEN in the boundary layer region, a hybrid simulation code was developed to perform reliable longtime, quiet, highly resolved simulations of field aligned electron and ion beam flow. The result of the simulation shows that broadband emissions cannot be generated by beam-plasma instability if realistic values of the ion beam parameters are used. The waves generated from beam-plasma instability are highly discrete and are of high frequencies. For the plasma sheet boundary layer condition, the wave frequencies are in the kHz range, which is incompatible with the observation that the peak power in BEN occur in the 10's of Hz range. It was found that the BEN characteristics are more consistent with lower hybrid drift instability. For the occasional presence of BEN in the neutral sheet region, a linear analysis of the kinetic cross-field streaming instability appropriate to the neutral sheet condition just prior to onset of substorm expansion was performed. By solving numerically the dispersion relation, it was found that the instability has a growth time comparable to the onset time scale of substorm onset. The excited waves have a mixed polarization in the lower hybrid frequency range. The imposed drift driving the instability corresponds to unmagnetized ions undergoing current sheet acceleration in the presence of a cross-tail electric field. The required electric field strength is in the 10 mV/m range which is well within the observed electric field values detected in the neutral sheet during substorms. This finding can potentially account for the disruption of cross-tail current and its diversion to the ionosphere to form the substorm current wedge. Furthermore, a number of features associated with substorm expansion onset can be understood based on this substorm onset scenario.

Lui, A. T. Y.↗
NASA NTRS1990

On the theory of CIV

The critical ionization velocity (CIV) phenomenon involves the transfer of energy from neutrals moving relative to a plasma to electrons. Three mechanisms are discussed and illustrated with numerical simulations. If the elastic electron neutral collision frequency is large (comparable to the electron cyclotron frequency) the electrons can gain enough energy from the neutrals to ionize them. Newly created ions form beams in the plasma which are unstable to lower hybrid waves propagating obliquely to the magnetic field. These waves have an electric field component parallel to the background magnetic field which can accelerate electrons. However, the efficiency of this heating is significantly reduced by electromagnetic effects which occur when the relative velocity exceeds the Alfven speed or when the plasma beta is large. A third mechanism involves the E x B drift of electrons in the secondary electric field due to charge separation at the front of a neutral gas cloud. This E field is opposite to the neutral gas velocity and can be much larger than the polarization field. The electron drift excites the modified two-stream instability which causes rapid electron heating and thus ionization in the front.

Goertz, C. K.↗
NASA NTRS1999

An Application of the Direct Coulomb Electron Pair Production Process to the Energy Measurement of the "VH-Group" in the "Knee" Region of the "All-Particle" Energy Spectrum

The "all-particle" cosmic ray energy spectrum appears to be exhibiting a significant change in the spectral index just above approximately 3000 TeV. This could indicate (1) a change in the propagation of the cosmic rays in the galactic medium, and/or (2) the upper limit of the supernova shock wave acceleration mechanism, and/or (3) a new source of high-energy cosmic rays. Air shower and JACEE data indicate the spectral change is associated with a composition change to a heavier element mixture whereas DICE does not indicate this. A detector concept will be presented that utilizes the energy dependence of the production of direct Coulomb electron-positron pairs by energetic heavy ions. Monte Carlo simulations of a direct electron pair detector consisting of Pb target foils interleaved with planes of 1-mm square scintillating optical fibers will be discussed. The goal is to design a large area, non-saturating instrument to measure the energy spectrum of the individual cosmic ray elements in the "VH-group" for energies greater than 10 TeV/nucleon.

Derrickson, J. H.↗
NASA NTRS1981

Oblique-incidence secondary emission from charged dielectronics

Experimental measurements and computer simulation of secondary electron emission coefficients for FEP-Teflon, for normal and oblique incidence in the presence of a normal electric field are reported. Knowledge of the electrostatic environment surrounding the specimen calculation of particle trajectories are considered. A simulation using a conformal mapping, a Green's integral, and a trajectory generator provides the necessary mathematical support for the measurements which have been made with normal fields of 1.5 and 2.7 kV/mm. When incidence is normal and energy exceeds the critical energy, the coefficient is given by V.58 and for oblique incidence this expression may be divided by the cosine of the angle. The parameter V sub 0 is a function of normal field. Measurements for values of V sub f are presented.

Robinson, J. W.↗
NASA NTRS2017

Space Weathering Experiments on Spacecraft Materials

A project to investigate space environment effects on specific materials with interest to remote sensing was initiated in 2016. The goal of the project is to better characterize changes in the optical properties of polymers and Mylar, specifically those found in multi-layered spacecraft insulation, due to electron bombardment. Previous analysis shows that chemical bonds break and potentially reform when exposed to high energy electrons. Among other properties these chemical changes altered the optical reflectance as documented in laboratory analysis. This paper presents results of the initial experiment results focused on the exposure of materials to various fluences of high energy electrons, used to simulate a portion of the geosynchronous space environment. The paper illustrates how the spectral reflectance changes as a function of time on orbit with respect to GEO environmental factors and investigates the survivability of the material after multiple electron doses. These results provide a baseline for analysis of aging effects on satellite systems used for remote sensing. They also provide preliminary analysis on what materials are most likely to encompass the high area-to-mass population of space debris in the geosynchronous environment. Lastly, the paper provides the results of the initial experimentation as a proof of concept for space aging on polymers and Mylar for conducting more experiments with a larger subset of spacecraft materials.

Cooper, R.↗
NASA NTRS2011

Simulation of Relativistic Shocks and Associated Radiation from Turbulent Magnetic Fields

Using our new 3-D relativistic particle-in-cell (PIC) code, we investigated long-term particle acceleration associated with a relativistic electron-positron jet propagating in an unmagnetized ambient electron-positron plasma. The simulations were performed using a much longer simulation system than our previous simulations in order to investigate the full nonlinear stage of the Weibel instability and its particle acceleration mechanism. Cold jet electrons are thermalized and ambient electrons are accelerated in the resulting shocks. Acceleration of ambient electrons leads to a maximum ambient electron density three times larger than the original value as predicted by hydrodynamic compression. Behind the bow shock, in the jet shock, strong electromagnetic fields are generated. These fields may lead to time dependent afterglow emission. In order to go beyond the standard synchrotron model used in astrophysical objects we have used PIC simulations and calculated radiation based on first principles. We calculated radiation from electrons propagating in a uniform parallel magnetic field to verify the technique. We also used the technique to calculate emission from electrons based on simulations with a small system. We obtain spectra which are consistent with those generated from electrons propagating in turbulent magnetic fields. This turbulent magnetic field is similar to the magnetic field generated at an early nonlinear stage of the Weibel instability. A fully developed shock within a larger system may generate a jitter/synchrotron spectrum.

Nishikawa, K.-I.↗
NASA NTRS1999

Generation of Electron Suprathermal Tails in the Upper Solar Atmosphere: Implications for Coronal Heating

We present a mechanism for the generation of non-Maxwellian electron distribution function in the upper regions of the solar atmosphere in the presence of collisional damping. It is suggested that finite amplitude, low frequency, obliquely propagating electromagnetic waves can carry a substantial electric field component parallel to the mean magnetic field that can be significantly larger than the Dreicer electric field. This long wavelength electric fluctuation is capable of generating high frequency electron plasma oscillations and low frequency ion acoustic-like waves. The analysis has been performed using 1-1/2D Vlasov and PIC numerical simulations in which both electrons and ions are treated kinetically and self consistently. The simulation results indicate that high frequency electron plasma oscillations and low frequency ion acoustic-like waves are generated. The high frequency electron plasma oscillation drives electron plasma turbulence, which subsequently is damped out by the background electrons. The turbulence damping results in electron acceleration and the generation of non-Maxwellian suprathermal tails on time scales short compared to collisional damping. Bulk heating also occurs if the fluctuating parallel electric field is strong enough. This study suggests that finite amplitude, low frequency, obliquely propagating, electromagnetic waves can play a significant role in the acceleration and heating of the solar corona electrons and in the coupling of medium and small-scale phenomena.

Vinas, Adolfo F.↗
NASA NTRS2013

Understanding the Impact of Field-Emitter Characteristics on Electron Beam Focusing in the VAPoR Time-of-Fight Mass Spectrometer

Simulations of field emission of electrons from an electron gun are used to determine the angular distribution of the emitted electron beam and the percentage of charge transmitted through the grid. The simulations are a first step towards understanding the spherical aberration present after focusing the electron beam. The effect of offset of the cathode with respect to the grid and the separation between cathode and grid on the angular distributions of emitted electrons and transmission of the grid are explored.

electron gun↗