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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

Modeling nanoparticle charge distribution in the afterglow of non-thermal plasmas and comparison with measurements

Particle charging in the afterglows of non-thermal plasmas typically take place in a non-neutral space charge environment. We model the same by incorporating particle-ion collision rate constant models, developed in prior work by analyzing particle-ion trajectories calculated using Langevin Dynamics simulations, into species transport equations for ions, electrons and charged particles in the afterglow. A scaling analysis of particle charging and additional Langevin Dynamics calculations of the particle-ion collision rate constant are presented to extend the range of applicability to ion electrostatic to thermal energy ratios of 300 and diffusive Knudsen number (that scales inversely with gas pressure) up to 2000. The developed collision rate constant models are first validated by comparing predictions of particle charge against measured values in a stationary, non-thermal DC plasma from past PK-4 campaigns published in Phys. Rev. Lett. 93(8): 085001 and Phys. Rev. E 72(1): 016406). The comparisons reveal excellent agreement within ±35% for particles of radius 0.6,1.0,1.3 μm in the gas pressure range of ~20-150 Pa. The experiments to probe particle charge distributions by Sharma et al. (J. Physics D: Appl. Phys. 53(24): 245204) are modeled using the validated particle-ion collision rate constant models and the calculated charge fractions are compared with measurements. The comparisons reveal that the ion/electron concentration and gas temperature in the afterglow critically influence the particle charge and the predictions are generally in qualitative agreement with the measurements. Along with critical assessment of the modeling assumptions, several recommendations are presented for future experimental design to probe charging in afterglows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗
NASA NTRS1989

The lunar swirls - Distribution and possible origins

Correlative data analysis and theoretical modeling methods are used to evaluate models involving both meteoroid and cometary impact processes which can explain the correlation in location of the strongest lunar magnetic anomalies with swirl-like high-albedo and low-albedo markings of the Reiner Gamma class. The results indicate that the relatively strong magnetization of basin antipode zones may have favored the formation of swirls in the same regions. The solar wind deflection model is tested by calculating the trajectories of simulated solar wind ions deflected by the Lorentz force in the presence of model crustal magnetic fields.

Hood, L. L.↗
NASA NTRS1996

Mechanism of unassisted ion transport across membrane bilayers

To establish how charged species move from water to the nonpolar membrane interior and to determine the energetic and structural effects accompanying this process, we performed molecular dynamics simulations of the transport of Na+ and Cl- across a lipid bilayer located between two water lamellae. The total length of molecular dynamics trajectories generated for each ion was 10 ns. Our simulations demonstrate that permeation of ions into the membrane is accompanied by the formation of deep, asymmetric thinning defects in the bilayer, whereby polar lipid head groups and water penetrate the nonpolar membrane interior. Once the ion crosses the midplane of the bilayer the deformation "switches sides"; the initial defect slowly relaxes, and a defect forms in the outgoing side of the bilayer. As a result, the ion remains well solvated during the process; the total number of oxygen atoms from water and lipid head groups in the first solvation shell remains constant. A similar membrane deformation is formed when the ion is instantaneously inserted into the interior of the bilayer. The formation of defects considerably lowers the free energy barrier to transfer of the ion across the bilayer and, consequently, increases the permeabilities of the membrane to ions, compared to the rigid, planar structure, by approximately 14 orders of magnitude. Our results have implications for drug delivery using liposomes and peptide insertion into membranes.

NASA Discipline Exobiology↗
NASA NTRS2005

Plasma Heating Simulation in the VASIMR System

The paper describes the recent development in the simulation of the ion-cyclotron acceleration of the plasma in the VASIMR experiment. The modeling is done using an improved EMIR code for RF field calculation together with particle trajectory code for plasma transport calculat ion. The simulation results correlate with experimental data on the p lasma loading and predict higher ICRH performance for a higher density plasma target. These simulations assist in optimizing the ICRF anten na so as to achieve higher VASIMR efficiency.

Ilin, Andrew V.↗
DOE OSTI2023

Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) [and subsequently titled] Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022) (Final Report)

This is the Final Technical Report for the DOE Measurement Innovation grant DE-SC0017998 titled Neutral Atomic Beam Techniques for Diagnosis of Edge and Scrape-Off Layer Plasmas (2017-2019) and subsequently titled Neutral Atomic Beam Techniques for Diagnosis of Interior and Scrape-Off Layer Plasmas (2019-2022). The grant was funded by the Office of Fusion Energy Sciences (FES) for the period 1 September 2017 – 31 May 2022. Work performed through the grant has resulted in diagnostic innovations and new measurement capabilities that could improve understanding of magnetic equilibrium, edge localized modes in tokamaks, and bootstrap and Pfirsch-Schlüter currents in stellarators. We have performed simulations of a novel non-hydrogen beam-based diagnostic that would determine a local value (in the plasma) of the poloidal flux function by measuring the toroidal angle of the beam particles' velocity at a detector external to the plasma. The approach is similar to that of a Heavy Ion Beam Probe (HIBP), but would be able to operate with a smaller, more economical detection systems and, in doing so, may enable substantial extension of scenarios in which beam-based diagnostics are deployed. Key results include: Identification of the neutral and singly charged atoms that are most appropriate for use in the beam based diagnostic and the ionization cross-sections that are important for studying the plasma edge of a large device; Development of a promising geometry for operation in which the beam is injected horizontally near the torus midplane; Implementation of simulations using banana orbit trajectories of secondary beam ions to access plasma regions that are commonly in-accessible to an HIBP diagnostic, including sample volumes near the X-point of a diverted tokamak; Assessment of the ability of the diagnostic concept (originally developed under the assumption of, and reliant on, symmetry) to work in stellarators by performing simulations with both quasi-symmetric fields and non-quasi-symmetric fields; Measurement of noise levels with a prototype detector on a stellarator and exploration of techniques to minimize effects of noise on a diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗
NASA NTRS1987

Numerical modeling of proton and electron bursts in a realistic magnetotail

Particle trajectories of the magnetotail ion and electron bursts were simulated using the Beard-Hirschi-Propp (1982) magnetic field model and data generated by IMP 8. Particle trajectories were computed both in the absence of the electric field, and with electric field introduced locally perpendicular to the magnetic field. The results indicate that the motions of energetic particles near the nominal neutral sheet can be divided into two types. Proton and electron parallel trajectories have most of their trajectory motion parallel to the magnetic field lines and travel long distances along field lines. Perpendicular particle trajectories travel much shorter distances with much of the trajectory motion perpendicular to the magnetic field and with proton trajectories interacting with the neutral sheet region. Only the premidnight trajectories connect to reasonable source locations, which explains the preferential occurrence of earthward energetic proton burst anisotropies in the premidnight sector.

Kutchko, Frank J.↗
NASA NTRS1988

On the transport of ions released in the magnetotail by the AMPTE-IRM satellite

The Ba and Li ions releasd into the magnetotail in spring 1985 by the AMPTE-IRM satellite were not observed subsequently in the inner magnetosphere with the AMPTE-CCE satellite. These results were studied by using a Monte Carlo code to compute the transport of the ions. For each release several hundred ion guiding-center trajectories were computed under simulated magnetospheric conditions, using the Tsyganenko-Usmanov (1982) magnetic-field model and the Millstone Hill convection-electric-field model (Oliver et al., 1983). The corotation and convection electric fields were mapped to altitudes above the ionosphere, assuming the magnetic-field lines to be equipotentials. The initial conditions of the ions, at the times at which the ions were picked up by the electric field, were estimated by taking into consideration the release conditions and the early-time collective effects. The results indicate that the Ba(+) ions were not observed because the CCE satellite was not along the drift paths of the ions, and the Li(+) ions were not observed because their fluxes at the satellite were too low.

Cladis, J. B.↗
DOE OSTI2024

On the instrument-dependent appearance of ion dissociation events in atom probe tomography mass spectra

The successful application of atom probe tomography (APT) relies on the accurate interpretation of the mass spectrum (i.e. m/z histogram) from a sample. Some materials yield mass spectra that are amenable to a straightforward peak assignment/ranging, however, there are many materials that produce mass spectra with features that defy simple interpretation. One such example is Ga 2 O 3 which yields mass spectra containing several broad and difficult to interpret features. Herein, we study the GaO 2+ → O 1+ + Ga 1+ dissociation and we explain how this dissociation process gives rise to broad and previously unassigned features in the mass spectrum. Trajectory simulations are performed for the dissociation reaction utilizing realistic electrostatic models and compared to experiments using commercially available straight flight and reflectron based local electrode (LE) APT instruments. It is shown that the appearance of these features is strongly dependent on the specific design of the time-of-flight (ToF) mass analyzer. Additionally, we explore how various experimental parameters can affect the appearance of the dissociation process in the one-dimensional (1D) mass spectrum and in the two-dimensional (2D) correlation histogram. While the focus of this work is on a particular dissociation process related to Ga 2 O 3 , the understanding gained in the course of these simulations and experiments should be applicable to the interpretation of dissociation processes in other materials.

47 OTHER INSTRUMENTATION↗
NASA NTRS1998

Theoretical Investigation of the High-Altitude Cusp Region using Observations from Interball and ISTP Spacecraft

A fundamental goal of magnetospheric physics is to understand the transport of plasma through the solar wind-magnetosphere-ionosphere system. To attain such an understanding, we must determine the sources of the plasma, the trajectories of the particles through the magnetospheric electric and magnetic fields to the point of observation, and the acceleration processes they undergo enroute. This study employed plasma distributions observed in the near-Earth plasma sheet by Interball and Geotail spacecraft together with theoretical techniques to investigate the ion sources and the transport of plasma. We used ion trajectory calculations in magnetic and electric fields from a global Magnetohydrodynamics (MHD) simulation to investigate the transport and to identify common ion sources for ions observed in the near-Earth magnetotail by the Interball and Geotail spacecraft. Our first step was to examine a number of distribution functions and identify distinct boundaries in both configuration and phase space that are indicative of different plasma sources and transport mechanisms. We examined events from October 26, 1995, November 29-30, 1996, and December 22, 1996. During the first event Interball and Geotail were separated by approximately 10 R(sub E) in z, and during the second event the spacecraft were separated by approximately 4(sub RE). Both of these events had a strong IMF By component pointing toward the dawnside. On October 26, 1995, the IMF B(sub Z) component was northward, and on November 1-9-30, 1996, the IMF B sub Z) component was near 0. During the first event, Geotail was located near the equator on the dawn flank, while Interball was for the most part in the lobe region. The distribution function from the Coral instrument on Interball showed less structure and resembled a drifting Maxwellian. The observed distribution on Geotail, on the other hand, included a great number of structures at both low and high energies. During the third event (December 22, 1996) both spacecraft were in the plasma sheet and were separated bY approximately 20 R(sub E) in the y direction. During this event the IMF was southward.

Ashour-Abdalla, Maha↗
DOE OSTI2022

Ion energy distribution in an electron beam ion trap inferred from simulations of the trapped ion cloud

For this work, we have inferred the energy distribution of trapped ions in an electron beam ion trap (EBIT) from simulations of the spatial distribution of Fe 13+ ions and a comparison with measured visible light images of the ion cloud. We simulated the cloud of Fe 13+ ions by computing ion trajectories in the EBIT for different ion energy distributions used to initialize the trajectories. We then performed a least-squares fit to infer the ion energy distribution that best reproduced the measured ion cloud. These best-fit distributions were typically non-Maxwellian. For electron beam energies of 395–475 eV and electron beam currents of 1–9 mA, we find that the average ion energy is in the range of 10–300 eV. We also find that the average ion energy increases with increasing beam current approximately as $\langle$E$\rangle$ ≈ 25 I e eV, where I e is the electron beam current in mA. We have also compared our results to Maxwell-Boltzmann-distribution ion clouds. We find that our best-fit non-thermal distributions have an $\langle$E$\rangle$ that is less than half that of the T from the best-fit Maxwell-Boltzmann distributions ($\langle$E$\rangle$/q)/T=0.41 ± 0.05.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2010

Simulation and 'TWINS Observations of the 22 July 2009 Storm

TWINS is the first mission to perform stereo imaging of the Earth's ring current. The magnetic storm on 22 July 2009 is the largest storm observed since TWINS began routine stereo imaging in June 2008. On 22 July 2009, the Dst dropped to nearly -80nT at 7:00 and 10:00 UT. During the main phase and at the peak of the storm, TWINS 1 and 2 were near apogee and moving from pre-dawn to post-dawn local time. The energetic neutral atom (ENA) imagers on the 2 spacecraft captured the storm intensification and the formation of the partial ring current. The peak of the ENA emissions was seen in the midnight-to-dawn local-time sector. The development of this storm has been simulated using the Comprehensive Ring Current Model (CRCM) to understand and interpret the observed signatures. We perform CRCM runs with constant and time-varying magnetic field. The model calculations are validated by comparing the simulated ENA and ion flux intensities with TWINS ENA images and in-situ ion data from THEMIS satellites. Simulation with static magnetic field produces a strong shielding electric field that skews the ion drift trajectories toward dawn. The model's corresponding peak ENA emissions are always eastward than those in the observed TWINS images. On the other hand, simulation with a dynamic magnetic field gives better spatial agreements with both ENA and insitu particle data, suggesting that temporal variations of the geomagnetic field exert a significant influence upon global ring current ion dynamics.

Fok, Mei-Ching↗
DOE OSTI2023

Ion-driven destabilization of a toroidal electron plasma—A 3D3V PIC simulation

Ion-driven destabilization of a toroidal electron plasma in a small aspect ratio axisymmetric toroidal device is reported for A r + ions of different initial density values using a high fidelity 3D3V PIC solver. Stability of a recently discovered quiescent quasi-steady state (QQS) of a toroidal electron plasma obtained from “seed” solution as a result of entropy extremization at zero inertia is addressed in the presence of a small ion population. An initial value (f0) of the ion fraction (f = n i / n e) and the corresponding secondary electrons are “preloaded” into the system after the electron plasma attains a QQS state. This procedure is regarded as a proxy to the conventional production of ions in the experimental devices via impact ionization. The resulting electron plasma exhibits destabilized “center of charge motion” (m = 1) along with higher order harmonics with dominant power in the second harmonic. Gradual loss of ions (and also electrons) is observed resulting in time varying f values. Beyond a certain value of f0 (≥ 0.005), growth in wall probe current is observed, which saturates at later simulation time due to the loss of particles. In conclusion, trajectories of ion particles indicate ion trapping in the potential well, which is qualitatively similar to the ion resonance instability in pure electron plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2011

Simulation and Twins Observations of the 22 July 2009 Storm

TWINS is the first mission to perform stereo imaging of the Earth's ring current. The magnetic storm on 22 July 2009 was at the time the largest storm observed since TWINS began routine stereo imaging in June 2008. On 22 July 2009, the Dst dropped to nearly .80 nT at 0700 and 1000 UT. During the main phase, and at the peak of the storm, TWINS 1 and 2 were near apogee and moving between predawn and postdawn local time. The energetic neutral atom (ENA) imagers on the two spacecraft captured the storm intensification and the formation of the partial ring current. The peak of the high-altitude ENA emissions was seen in the midnight-to-dawn local time sector. The development of this storm has been simulated using the comprehensive ring current model (CRCM) to understand and interpret the observed signatures. We perform CRCM runs with constant and time-varying magnetic field. The model calculations are validated by comparing the simulated ENA and ion flux intensities with TWINS ENA images and in situ ion data from a THEMIS satellite. Simulation with a static magnetic field produces a strong shielding electric field that skews the ion drift trajectories toward dawn. The model's corresponding peak ENA emissions are always more eastward than those in the observed TWINS images. On the other hand, the simulation with a dynamic magnetic field gives better spatial agreement with both ENA and in situ particle data, suggesting that temporal variations of the geomagnetic field exert a significant influence upon global ring current ion dynamics.

Fok, M.-C.↗
NASA NTRS2001

Etching in Chlorine Discharges Using an Integrated Feature Evolution-Plasma Model

Etching of semiconductor materials is reliant on plasma properties. Quantities such as ion and neutral fluxes, both in magnitude and in direction, are often determined by reactor geometry (height, radius, position of the coils, etc.) In order to obtain accurate etching profiles, one must also model the plasma as a whole to obtain local fluxes and distributions. We have developed a set of three models that simulates C12 plasmas for etching of silicon, ion and neutral trajectories in the plasma, and feature profile evolution. We have found that the location of the peak in the ion densities in the reactor plays a major role in determining etching uniformity across the wafer. For a stove top coil inductively coupled plasma (ICP), the ion density is peaked at the top of the reactor. This leads to nearly uniform neutral and ion fluxes across the wafer. A side coil configuration causes the ion density to peak near the sidewalls. Ion fluxes are thus greater toward the wall's and decrease toward the center. In addition, the ions bombard the wafer at a slight angle. This angle is sufficient to cause slanted profiles, which is highly undesirable.

Hwang, Helen H.↗
DOE OSTI2022

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

The electrolytes of the today omnipresent lithium-ion batteries (LIBs) have for more than 25 years been based upon 1 M LiPF 6 in a 50:50 EC:DMC mixture—commonly known as LP30. The success of the basic design of the LP30 electrolyte, with many variations and additions made over the years, is unchallenged. Yet, some molecular level fundamentals of LP30 are surprisingly elusive: the structure of the first solvation shell of the Li + cation is still a topic of current debate; the details of the dynamics are not fully understood; the interpretation of structural and dynamic properties is highly dependent on the analysis methods used; the contributions by different species to the ion transport and the energetics involved are not established. We here apply dynamic structure discovery analysis as implemented in CHAMPION to molecular dynamics simulation trajectories to bring new light on the structure and dynamics within LP30 and especially the (Li + ) ion transport to rationalize further development of LIB electrolytes.

25 ENERGY STORAGE↗
NASA NTRS1972

Molecular beam simulation of planetary atmospheric entry - Some recent results.

Progress is reported in the development of molecular beam techniques to simulate entry into planetary atmospheres. Molecular beam sources for producing fast beams containing CO2 and atomic oxygen are discussed. Results pertinent to the design and calibration of a mass spectrometer ion source for measurement of the Martian atmosphere during the free molecule portion of the entry trajectory are also presented. The shortcomings and advantages of this simulation technique are discussed, and it is demonstrated that even with certain inadequacies much information useful to the ion source design was obtained. Particularly, it is shown that an open-cavity configuration retains sensitivity to atomic oxygen, provides reasonable signal enhancement from the stagnation effect, is not highly sensitive to pitch and yaw effects, and presents no unforeseen problems in measuring CO2 or atomic oxygen.

French, J. B.↗