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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating the Link Between Alkali Metal Ions and Reaction-Transport Mechanisms in Cathode Electrodes for Alkali-ion Batteries

Our long-term goal is to improve the reliability of electrode materials and their ability to transport and store various metal ions for electrochemical energy storage applications. The main objective of this work was to investigate the intrinsic relationship between the role of alkali metal ions and electrochemically driven mechanical stability and kinetic properties of battery materials. The overall question was “What is the role of alkali metal ions on the electrochemical and mechanical behavior of cathode electrodes? Our guiding hypothesis was that intercalation of larger alkali metal ions (Na and K) inevitably alters the coupled transport-reaction processes during battery operation in organic electrolytes, leading to more intensive chemo-mechanical instabilities in cathode electrodes, resulting in rapid capacity fade. To validate the hypothesis, we experimentally characterized the reaction-transport processes and governing forces driving the instability of electrode materials in different alkali metal-ion environments. The project had three main tasks. The first one was to investigate intercalation-induced strains and associated stress generation, and their impact on structural deformations in composite cathode electrodes. The second task focused on identifying potential-dependent dynamic changes in the electrode-electrolyte interface in alkali metal ion batteries. The last task was focused on determining how larger alkali metal ions with slower diffusivity affect the transport-mechanics coupling at faster scan rates, compared to smaller ions with faster diffusivity in electrodes. We shortly provided the outcome of each task in the accomplishment section. This project produced 10 peer-reviewed publications (9 research papers and one review manuscript) and supported two Ph.D. students, who graduated from Oklahoma State University.

25 ENERGY STORAGE↗
DOE OSTI2026

Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes

Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.

B shepard, Lauren [Pennsylvania State University]↗
DOE OSTI2025

Langevin Dynamics modeling of gas-phase ion-ion recombination (Final Technical Report)

A self-consistent trajectory simulation approach to model MN reactions (Fig. 1) which incorporates the probability of electron transfer as a Monte Carlo operator (Fig. 2) was developed and published as Liu et al. J. Chem. Phys. 159, 114111 (2023). The electron transfer probability p ET estimated using the two-state Landau-Zener (LZ) theory was incorporated into classical trajectory simulations to elicit predictions of MN reaction cross-section σ (vacuum) or rate constant β (finite pressure). Electronic structure calculations with multireference configuration interaction (MRCI) and large correlation consistent basis sets were used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the incorporation of electron transfer probability and the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of neutral gas on ions. For H + – H - and Li + – H(D) - pairs, our approach quantitatively agrees with measured speed-dependent cross-sections for up to ~10 5 m/s. For the ion pair Ne + – Cl - , our predictions of the MN rate constant at ~1 torr are a factor of ~2 – 3 higher than the experimentally measured value. Similarly, for Xe + – F - in the pressure range of ~20000 – 80000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently model MN reactions is the basis for inclusion of additional non-classical, and static magnetic and electric field effects. Subsequent work, published as Roy et al. focused on modeling recombination rate constant for three ion pairs (rare gas Ar + cation and halide anions): Ar + – Cl - , Ar + – Br - , Ar + – I - , 2) considering spin-orbit couplings in the electronic structure calculations to obtain high-fidelity estimates of the electron transfer probability and incorporated within the classical trajectory simulations to elicit predictions. In addition to calculations of ion-ion recombination rate constants, a classical trajectory simulation technique (published as Roy et al. J. Chem. Phys. 162(9), 094104 (2023)) that uses quaternions to represent orientation of non-spherical particles (ions or aerosol particles) was developed to simulate the recombination of diatomic or more generally, polyatomic molecules. Finally, several other ion pairs such as Ne + – Cl - , Kr + – Cl - , were explored using the developed semi-classical trajectory simulations to understand various challenges in tackling electronic structure calculations. Using empirical approaches to parameterize the electron transfer radius, trajectory simulations were also used to probe the effect of ion number density on MN rate constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Ion-acoustic-like waves excited by the reflected ions at the earth's bow shock

Some model distributions based on recent observations and simulations of the plasma at the earth's bow shock are found to be unstable to obliquely propagating electrostatic instabilities. The model distributions consist of either an ion beam or an ion velocity ring accompanied by a bi-Maxwellian background ion distribution and a flattop electron distribution. Ion anisotropies and nonthermal electrons are capable of significantly lowering the threshold of the ion beam instability. The generated waves share many properties in common with the ion acoustic waves that have been observed at the earth's bow shock. The results also indicate the importance of an anisotropy in the background ion velocity distribution in identifying sources of the ion-acoustic-like waves observed in the ion foreshock and the solar wind.

Akimoto, K.↗
NASA NTRS2001

Ion Energy and Ion Flux Distributions of CF4/Ar/O2 Inductively Coupled Plasmas in a GEC Cell

Knowledge of ion kinetics in plasma processing gas mixtures, such as CF4:Ar:O2, is important for understanding plasma assisted etching and deposition of materials. Ion energies and ion fluxes were measured in this mixture for 80:10:10, 60:20:20, and 40:30:30 mixture ratios in the pressure range of 10-50 mTorr, and at 200 and 300 W of RF power. Ions from plasma, sampled through a 10 micron orifice in the center of the lower plane electrode, were energy and mass analyzed by a combination of electrostatic energy and quadrupole mass filters. CFx(+) (x = 1 - 3), F2(+), F(+), C(+) from CF4, Ar(+) from Ar, and O2(+) and O(+) from O2, and by-product ions SiFx(+)(x = 1 - 3) from etching of quartz coupling window, COFx(+)(x = 1 - 3), CO(+), CO2(+), and OF(+) were detected. In all conditions ion flux decreases with increase of pressure but increase with increase of RF power. Ar(+) signal decreases with increase of pressure while CF3(+), which is the dominant ion at all conditions, increases with increase in pressure. The loss mechanism for Ar(+) and increase of CF3(+) is due to large cross section for Ar(+) + CF4 yields Ar + CF3(+) + F. Ion energies, which range from 15-25 eV depending on plasma operating conditions, are nearly Gaussian. By-product ion signals are higher at lower pressures indicating stronger plasma interaction with quartz window.

Rao, M. V. V. S.↗
NASA NTRS2018

3D Simulations of Ion Thruster Accelerator Grid Erosion Accounting for Charge Exchange Ion Space Charge

Accelerator (accel) grid sputtering by ions formed through charge-exchange (CEX) reactions between beam ions and residual neutral gas is a critical life-limiting mechanism for gridded ion thrusters. The three-dimensional ion optics code CEX3D is designed to simulate this grid erosion for a single beamlet, with a particular emphasis on non-axisymmetric features such as the "pits and grooves" erosion commonly observed on the accel grid downstream face in two-grid thrusters. The treatment of CEX ions in the code was recently upgraded with a new particle-in-cell (PIC) module to account for the influence of these ions' space charge on the electrostatic potential downstream of the grids. In order to achieve reasonable computation times while resolving the Debye length near the grids and avoiding gross violations of the Courant-Friedrichs-Lewy (CFL) condition, macroparticle velocities in the PIC calculation are limited through a rescaling procedure that preserves ion trajectories and space charge density. The code accounts for beam divergence, finite momentum transfer in CEX collisions, and radial losses of CEX ions from the beam; these effects are important for determining the CEX ion flux to the accel grid because the calculated potential downstream of the grids can become very flat. The upgraded code has been used to simulate operation of NASA's Evolutionary Xenon Thruster (NEXT) during the 51 kHr Long Duration Test - a selection of results is presented and compared with experimental data.

Chaplin, Vernon H.↗
NASA NTRS2006

Production of High Energy Ions Near an Ion Thruster Discharge Hollow Cathode

Several researchers have measured ions leaving ion thruster discharge chambers with energies far greater than measured discharge chamber potentials. Presented in this paper is a new mechanism for the generation of high energy ions and a comparison with measured ion spectra. The source of high energy ions has been a puzzle because they not only have energies in excess of measured steady state potentials, but as reported by Goebel et. al. [1], their flux is independent of the amplitude of time dependent plasma fluctuations. The mechanism relies on the charge exchange neutralization of xenon ions accelerated radially into the potential trough in front of the discharge cathode. Previous researchers [2] have identified the importance of charge exchange in this region as a mechanism for protecting discharge cathode surfaces from ion bombardment. This paper is the first to identify how charge exchange in this region can lead to ion energy enhancement.

ion propulsion↗
DOE OSTI2025

Spontaneous sodium ion storage behaviors of reduced graphene oxide anodes exceeding 100% Coulombic efficiency by modulated ion solvation

Rechargeable batteries are essential energy storage devices that power portable devices and electrical vehicles throughout the world. In general, it is thought that the electrochemical performance of rechargeable batteries is mostly determined by the electrodes within them and that the electrolyte plays a relatively passive role. However, ion transport and storage can be greatly influenced by the electrolyte solution structure, specifically, ion solvation within the bulk and ion desolvation across the electrode/electrolyte interfaces. Herein, we studied the role of the electrolyte as an active component of electrochemical energy storage devices. We found that with an appropriate electrolyte formulation, ion storage in disordered carbonaceous anode materials can occur spontaneously without externally supplied electrical energy. Reduced graphene oxide (RGO) in an ether-based electrolyte demonstrates ‘spontaneous' ion storage behaviors of adsorbing and inserting the solvated ions utilizing facilitated permeability and wettability of RGO, which results in Coulombic efficiency of ~145% due to additional charging capacity of ~180 mAh g -1 during electrochemical processes. The unexpected spontaneous ion storage behavior was extensively investigated using a combination of electrochemical analyses and diagnostics, advanced characterizations, and computational simulation. In conclusion, we believe the spontaneous ion storage behavior offers a new way to further improve the energy efficiency of practical rechargeable batteries.

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

Chemical preintercalation of magnesium ions into ⍺-MoO 3 structure for improved electrochemical stability in Li-ion cells

Chemical preintercalation of layered materials, used as electrodes in intercalation-based energy storage devices, represents a promising strategy to enhance electrochemical stability and extend cycle life. However, standardized synthesis approaches for the chemical preintercalation of diverse ions into various layered materials are lacking, necessitating the development of specific synthesis routes for each ion and layered phase combination. In this study, we present the first successful demonstration of Mg 2+ ion chemical preintercalation into the interlayer region of α-MoO 3 , revealing its stabilizing effect during cycling in non-aqueous Li-ion cells. Using ethanol during hydrothermal treatment facilitated molybdenum reduction, which was critical for Mg 2+ ion preintercalation. Interestingly, we found that Mg preintercalation was accompanied by the incorporation of water. Mg-preintercalated α-MoO 3 exhibited enhanced charge storage capacity, electrochemical stability, and power capability compared to pristine α-MoO 3 electrodes. This improved performance is attributed to the structural stabilization provided by Mg 2+ pillars, which prevent undesirable phase transformations during repeated Li intercalation/deintercalation, and increased Li + ion diffusion due to the shielding of electrostatic interactions between electrochemically cycled ions and the α-MoO 3 lattice, enabled by structural water. In conclusion, our study offers new insights into developing chemical preintercalation synthesis approaches that can be broadly applied to a wide range of pillaring ions and layered material hosts.

25 ENERGY STORAGE↗
NASA NTRS1983

Ion-beam-driven electrostatic ion cyclotron instabilities

Results are presented of a particle simulation study of the electrostatic ion-cyclotron (EIC) instability driven by a parallel ion beam. The results of this simulation study demonstrate the nonlinear consequences of nonresonant EIC waves destabilized by an ion beam parallel to the magnetic field for the case of a large beam velocity. As a consequence of the instability, it is shown that the beam ions are heated strongly in the perpendicular direction and suffer a strong anomalous friction via EIC waves which leads to the beam slowing down. Simulation results indicate that the anomalous slowing down of beam ions by EIC waves is much larger than that from the classical electron-drag, and the perpendicular collision frequency measured from perpendicular beam heating is as large as that from Bohm diffusion. It is concluded that the ion beam driven EIC wave is a viable mechanism for the transfer of ion parallel beam energy to the ion perpendicular energy.

Okuda, H.↗
NASA NTRS1984

Bands of ions and angular V's - A conjugate manifestation of ionospheric ion acceleration

Data from the hot plasma instruments on Dynamics Explorer 1 and 2 spacecraft have been used to study the injection, drift, and subsequent precipitation of suprathermal positive ions in the auroral zone. The observation at both high and low altitudes of electron inverted 'V' events in the boundary plasma sheet (BPS) and of ion 'bands' (energy decreasing with decreasing latitude) in the adjacent central plasma sheet (CPS) leads to the following ion injection model: upward-moving energetic ion beams are injected onto BPS magnetic field lines by the electrostatic potential drops associated with electron inverted V's. As the ion beams move toward the equator and into the conjugate hemisphere they are convected to lower latitudes and into the CPS. The energy-latitude dependence of the ion bands, coupled with concurrent ion convection measurements, indicate that the ion distributions are primarily O(+), in agreement with their postulated ionospheric source.

Winningham, J. D.↗
NASA NTRS1986

The acceleration of ions and electrons by electromagnetic ion cyclotron waves

Test particle calculations of the interaction of electrons and ions with obliquely propagating electromagnetic ion cyclotron waves are presented. Such waves have frequencies below the ion cyclotron frequency. The test particle calculations show that field-aligned electrons can be accelerated parallel to the magnetic field by such waves and that ions can be accelerated perpendicular to the magnetic field to form ion conics. Ions can be accelerated much more effectively when the wave frequency is half the ion gyrofrequency. The results are applicable to acceleration of ions and electrons in the low-Beta plasma of the auroral zone.

Temerin, M.↗
NASA NTRS1988

Effect of mid-altitude ion heating on ion outflow at polar latitudes

The effect of ion heating on polar ion outflow, when either the parallel or perpendicular (or both) ion temperatures at the exobase are elevated above values typical for the ionosphere, was investigated using a modified semikinetic steady-state model of Barakat and Schunk (1983) that allowed for anisotropic ion heating at the exobase and eliminated lower boundary potential jumps. In addition, the relative impact of the ion heating vs electron heating on the oxygen escape fluxes was investigated by examining the flux of O(+) ions for various combinations of electron and ion temperatures. It is demonstrated that the O(+) escape flux can be increased, to levels as high as were obtained by Barakat and Schunk (1983) with the electron temperatures of 10,000 K, by raising, instead, the ion temperatures (but to values considerably less than the 100,000 K observed by Moore et al., 1986).

Li, Peng↗
NASA NTRS1988

Ion-cyclotron wave heating of heavy ions in the equatorial magnetosphere - A numerical simulation theory

A 1-2/2 dimensional hybrid numerical simulation code is used to study the heating of cold H(+) ions and heavy ions by electromagnetic ion-cyclotron waves (ICWs) in the ring current region of the equatorial magnetosphere. Consideration is given to a plasma consisting of electrons, hot H(+) ions, and cold heavy ions in which the ICWs are driven by the temperature anisotropy of the hot protons. For large-amplitude ICWs, it is found that the cold H(+) ions are preferentially heated over the heavy ions although the cold H(+) ions are heated by a three-step process.

Chen, M. W.↗
NASA NTRS1993

The multi-ion, multi-event test of ion cyclotron resonance heating

The multi-ion, multi-event study of ion cyclotron resonance heating was funded to study ion energization through ion cyclotron resonance with low frequency broadband electromagnetic turbulence. The initial work on the ion cyclotron resonance heating (ICRH) of oxygen ions was presented in Crew et al. Crew and his co-authors developed a two-parameter representation of selected oxygen conic distributions and modeled the conic formation in terms of resonance heating. The first year seeks to extend the work of Crew and his co-authors by testing the applicability of the ICRH mechanism to helium ion conic distributions, using data obtained from the Energetic Ion Composition Spectrometer and the Plasma Wave Instrument on Dynamics Explorer 1.

Persoon, Ann M.↗
NASA NTRS1993

Multi-ion, multi-event test of ion cyclotron resonance heating

The multi-ion, multi-event study of ion cyclotron resonance heating has been funded to study ion energization through ion cyclotron resonance with low frequency broadband electromagnetic turbulence. The modeling algorithm for the ion cyclotron resonance heating (ICRH) of oxygen ions was presented in Crew et al. (1990). Crew and his co-authors developed a two-parameter representation of selected oxygen conic distributions and modelled the conic formation in terms of resonance heating. The first year of this study seeks to extend the work of Crew and his co-authors by testing the applicability of the ICRH mechanism to helium ion conic distributions, using data obtained from the Energetic Ion Composition Spectrometer and the Plasma Wave Instrument on Dynamics Explorer 1.

Persoon, Ann M.↗
NASA NTRS2007

Impact of Ring Current Ions on Electromagnetic Ion Cyclotron Wave Dispersion Relation

Effect of the ring current ions in the real part of electromagnetic ion Cyclotron wave dispersion relation is studied on global scale. Recent Cluster observations by Engebretson et al. showed that although the temperature anisotropy of is energetic (> 10 keV) ring current protons was high during the entire 22 November 2003 perigee pass, electromagnetic ion cyclotron waves were observed only in conjunction with intensification of the ion fluxes below 1 keV by over an order of magnitude. To study the effect of the ring current ions on the wave dispersive properties and the corresponding global wave redistribution, we use a self-consistent model of interacting ring current and electromagnetic ion cyclotron waves, and simulate the May 1998 storm. The main findings of our simulation can be summarized as follows: First, the plasma density enhancement in the night MLT sector during the main and recovery storm phases is mostly caused by injection of suprathermal plasma sheet H + (approximately < 1 keV), which dominate the thermal plasma density. Second, during the recovery storm phases, the ring current modification of the wave dispersion relation leads to a qualitative change of the wave patterns in the postmidnight-dawn sector for L > 4.75. This "new" wave activity is well organized by outward edges of dense suprathermal ring current spots, and the waves are not observed if the ring current ions are not included in the real part of dispersion relation. Third, the most intense wave-induced ring current precipitation is located in the night MLT sector and caused by modification of the wave dispersion relation. The strongest precipitating fluxes of about 8 X 10(exp 6)/ (cm(exp 2) - s X st) are found near L=5.75, MLT=2 during the early recovery phase on 4 May. Finally, the nightside precipitation is more intense than the dayside fluxes, even if there are less intense waves, because the convection field moves ring current ions into the loss cone on the nightside, but drives them out of the loss cone on the dayside. So convection and wave scattering reinforce each other in the nightside, but interfere in the dayside sector.

Khazanov, G. V.↗
NASA NTRS2010

The Biological Effectiveness of Silicon Ions is Significantly Higher than Iron Ions for the Induction of Chromosome Damage in Human Lymphocytes

Chromosome aberrations were measured in human peripheral blood lymphocytes after in vitro exposure to Si-28-ions with energies ranging from 90 to 600 MeV/u, or Fe-56-ions with energies ranging from 200 to 5,000 MeV/u. The LET of the various Fe beams in this study ranged from 145 to 440 keV/micron and the LET Si ions ranged from 48 to 158 keV/micron. Doses delivered were in the 10 to 200 cGy range. Dose response curves for chromosome exchanges in cells at first division after exposure, measured using fluorescence in situ hybridization (FISH) with whole chromosome probes, were fitted with linear or linear-quadratic functions. The relative biological effectiveness (RBE) was estimated from the initial slope of the dose response curve for chromosome damage with respect to gamma-rays. The estimates of RBE(sub max) values for total chromosome exchanges ranged from 4.4+/-0.4 to 31.5+/-2.6 for Fe ions, and 11.8+/-1.0 to 42.2+/-3.3 for Si ions. The highest RBE(sub max) value for Fe ions was obtained with the 600 Mev/u beam and 170 MeV/u beam produced the highest RBE(sub max) value for Si ions. For both ions the RBE(sub max) values increased with LET, reaching a maximum at about 180 keV/micron for Fe and about 100 keV/micron for Si, and decreased with further increase in LET.

George, Kerry↗