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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst

Developing efficient and low-cost electrocatalysts for oxygen evolution reaction is crucial in realizing practical energy systems for sustainable fuel production and energy storage from renewable energy sources. However, the inherent linear scaling relation for most catalytic materials imposes a theoretical overpotential ceiling, limiting the development of efficient electrocatalysts. Herein, using modeled Na x Mn 3 O 7 materials, we report an effective strategy to construct better oxygen evolution electrocatalyst through tuning both lattice oxygen reactivity and scaling relation via alkali metal ion mediation. Specifically, the number of Na + is linked with lattice oxygen reactivity, which is determined by the number of oxygen hole in oxygen lone-pair states formed by native Mn vacancies, governing the barrier symmetry between O–H bond cleavage and O–O bond formation. On the other hand, the presence of Na + could have specific noncovalent interaction with pendant oxygen in *OOH to overcome the limitation from linear scaling relation, reducing the overpotential ceiling. Combining in situ spectroscopy-based characterization with first-principles calculations, we demonstrate that an intermediate level of Na + mediation (NaMn 3 O 7 ) exhibits the optimum oxygen evolution activity. This work provides a new rational recipe to develop highly efficient catalyst towards water oxidation or other oxidative reactions through tuning lattice oxygen reactivity and scaling relation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Leveraging Structures in Fault Diagnosis for Lithium-Ion Battery Packs

Lithium-ion battery systems consist of a varying number of single cells, designed to meet specific application requirements for output voltage and capacity. Effective fault diagnosis in these battery systems is an essential prerequisite for ensuring their safe and reliable operation. To address this need, we introduce a novel model-based fault diagnosis approach that distinguishes itself by leveraging informative structures inherent in battery systems such as architecture, uniformity among the constituent cells, and sparsity of fault occurrences to enhance its fault diagnosis capabilities. The proposed approach formulates a moving horizon estimation (MHE) problem, incorporating such structural information to estimate different fault signals—specifically, internal short circuits, external short circuits, and voltage and current sensors faults. We conduct various simulations to evaluate the performance of the proposed approach under different fault types and magnitudes. The obtained results validate the proposed approach and promise effective fault diagnosis for battery systems.

Farakhor, Amir↗
DOE OSTI2022

Apodization Specific Fitting for Improved Resolution, Charge Measurement, and Data Analysis Speed in Charge Detection Mass Spectrometry

Short-time Fourier transforms with short segment lengths are typically used to analyze single ion charge detection mass spectrometry (CDMS) data either to overcome effects of frequency shifts that may occur during the trapping period or to more precisely determine the time at which an ion changes mass or charge, or enters an unstable orbit. The short segment lengths can lead to scalloping loss unless a large number of zero-fills are used, making computational time a significant factor in real-time analysis of data. Apodization specific fitting leads to a 9-fold reduction in computation time compared to zero-filling to a similar extent of accuracy. This makes possible real-time data analysis using a standard desktop computer. Rectangular apodization leads to higher resolution than the more commonly used Gaussian or Hann apodization and makes it possible to separate ions with similar frequencies, a significant advantage for experiments in which the masses of many individual ions are measured simultaneously. Equally important is a >20% increase in S/N obtained with rectangular apodization compared to Gaussian or Hann, which directly translates to a corresponding improvement in accuracy of both charge measurements and ion energy measurements that rely on the amplitudes of the fundamental and harmonic frequencies. Finally, combined with computing the fast Fourier transform in a lower-level language, this fitting procedure eliminates computational barriers and should enable real-time processing of CDMS data on a laptop computer.

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

Design of robust and versatile hydrocarbon-based single-ion-conducting polymer electrolytes

Hydrocarbon-based polymers offer several advantages, including lower environmental impacts, cost effectiveness, and the ability to finely tune properties. Here, we have developed trifluoromethanesulfonimide (TFSI)-functionalized poly(norbornene) (PNB) polymers utilizing a specifically designed oxa-Michael addition of a vinyl TFSI anion to an alcohol. Our results reveal that PNB-TFSI derivatives exhibit superior thermal stability and mechanical robustness compared with Nafion. The optimized PNB-TFSI-H-48 polymer (IEC 1.86 mmol/g) exhibits equivalent performance to Nafion as an anode ionomer in a proton exchange membrane fuel cell. Exchanging the counter ion to Li + enables PNB-TFSI to be used for Li-ion battery applications. Propylene carbonate plasticized PNB-TFSI derivatives achieve an Li-ion conductivity of over 10 −5 S/cm at 30°C. This Li polymer electrolyte exhibits excellent electrochemical stability (5 V vs. Li + /Li) and good cycling in a Li symmetric cell. These results highlight the potential and rational design of PNB-TFSI polymers for next-generation energy storage and conversion technologies.

08 HYDROGEN↗
DOE OSTI2022

Λ spin polarization in event-by-event relativistic heavy-ion collisions

We present a systematic study of $\Lambda$ hyperon's polarization observables using event-by-event (3+1)D relativistic hydrodynamics. The effects of initial hot spot size and QGP's specific shear viscosity on the polarization observables are quantified. We examine the effects of the two formulations of the thermal shear tensor on the polarization observables using the same hydrodynamic background. With event-by-event simulations, we make predictions for the Fourier coefficients of $\Lambda$'s longitudinal polarization $P^z$ with respect to the event planes of different orders of anisotropic flow. We propose new correlations among the Fourier coefficients of $P^z$ and charged hadron anisotropic flow coefficients to further test the mapping from fluid velocity gradients to hyperon's polarization. Finally, we present a system size scan with Au+Au, Ru+Ru, and O+O collisions at $\sqrt{s_\mathrm{NN}} = 200$ GeV to study the system size dependence of polarization observables at the Relativistic Heavy-ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2006

Single Event Effects Test Results for Advanced Field Programmable Gate Arrays

Reconfigurable Field Programmable Gate Arrays (FPGAs) from Altera and Actel and an FPGA-based quick-turnApplication Specific Integrated Circuit (ASIC) from Altera were subjected to single-event testing using heavy ions. Both Altera devices (Stratix II and HardCopy II) exhibited a low latchup threshold (below an LET of 3 MeV-cm2/mg) and thus are not recommended for applications in the space radiation environment. The flash-based Actel ProASIC Plus device did not exhibit latchup to an effective LET of 75 MeV-cm2/mg at room temperature. In addition, these tests did not show flash cell charge loss (upset) or retention damage. Upset characterization of the design-level flip-flops yielded an LET threshold below 10 MeV-cm2/mg and a high LET cross section of about lxlO-6 cm2/bit for storing ones and about lxl0-7 cm2/bit for storing zeros . Thus, the ProASIC device may be suitable for critical flight applications with appropriate triple modular redundancy mitigation techniques.

Field Programmable Gate Arrays↗
NASA NTRS1993

Plasma sheath effects on ion collection by a pinhole

The data tabulations presented, which express the results of particle-track trajectories through a simplified plasma-sheath electric field, should prove useful in the assessment of spacecraft 'pinhole-collection' effects. Attention is given to a method accounting for plasma-sheath effects in the application of these results. In addition, scaling rules are given for the application of these calculations to specific cases. A comparison is made between the present model's results and those of recent ion current measurements. Good agreement is obtained.

Herr, Joel L.↗
DOE OSTI2021

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

We report despite the progress in modeling complex molecular systems of ever-increasing complexity, a quantitatively accurate computational treatment of ion permeation through narrow membrane channels remains challenging. An important factor to reach this goal is induced electronic polarization, which is likely to impact the permeation rate of small ions through narrow molecular pores. In this work, we extended the recently developed polarizable force field based on the classical Drude oscillators to assess the role of induced polarization effects on the energetics of sodium and potassium ion transport across the gramicidin A (gA) ion channel. The inclusion of induced polarization lowers barriers present in 1D potential of mean force (PMF) for cation permeation by ~50% compared to those obtained with the additive force field. Conductance properties calculated with 1D PMFs from Drude simulations are in better agreement with experimental results. Polarization of single-file water molecules and protein atoms forming the narrow pore has a direct impact on the free-energy barriers and cation-specific solid-state NMR chemical shifts. Sensitivity analysis indicates that small changes to water–channel interactions can alter the free energy barrier for ion permeation. These results, illustrating polarization effects present in the complex electrostatic environment of the gA channel, have broad implications for revising proposed mechanisms of ion permeation and selectivity in a variety of ion channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On the perturbation effect and LET dependence of beam quality correction factors in carbon ion beams

Background: In a recent study, we reported beam quality correction factors, f Q , in carbon ion beams using Monte Carlo (MC) methods for a cylindrical and a parallel-plate ionization chamber (IC). A non-negligible perturbation effect was observed; however, the magnitude of the perturbation correction due to the specific IC subcomponents was not included. Furthermore, the stopping power data presented in the International Commission on Radiation Units and Measurements (ICRU) report 73 were used, whereas the latest stopping power data have been reported in the ICRU report 90. Purpose: The aim of this study was to extend our previous work by computing f Q correction factors using the ICRU 90 stopping power data and by reporting IC-specific perturbation correction factors. Possible energy or linear energy transfer (LET) dependence of the f Q correction factor was investigated by simulating both pristine beams and spread-out Bragg peaks (SOBPs). Methods: The TOol for PArticle Simulation (TOPAS)/GEANT4 MC code was used in this study. A 30 × 30 × 50 cm 3 water phantom was simulated with a uniform 10 × 10 cm 2 parallel beam incident on the surface. A Farmer-type cylindrical IC (Exradin A12) and two parallel-plate ICs (Exradin P11 and A11) were simulated in TOPAS using the manufacturer-provided geometrical drawings. The f Q correction factor was calculated in pristine carbon ion beams in the 150–450 MeV/u energy range at 2 cm depth and in the middle of the flat region of four SOBPs. The k Q correction factor was calculated by simulating the f Qo correction factor in a 60 Co beam at 5 cm depth. The perturbation correction factors due to the presence of the individual IC subcomponents, such as the displacement effect in the air cavity, collecting electrode, chamber wall, and chamber stem, were calculated at 2 cm depth for monoenergetic beams only. Additionally, the mean dose-averaged and track-averaged LET was calculated at the depths at which the f Q was calculated. Results: The ICRU 90 f Q correction factors were reported. The p dis correction factor was found to be significant for the cylindrical IC with magnitudes up to 1.70%. The individual perturbation corrections for the parallel-plate ICs were <1.0% except for the A11 p cel correction at the lowest energy. The f Q correction for the P11 IC exhibited an energy dependence of >1.00% and displayed differences up to 0.87% between pristine beams and SOBPs. Conversely, the f Q for A11 and A12 displayed a minimal energy dependence of <0.50%. The energy dependence was found to manifest in the LET dependence for the P11 IC. A statistically significant LET dependence was found only for the P11 IC in pristine beams only with a magnitude of <1.10%. Conclusions: The perturbation and k Q correction factor should be calculated for the specific IC to be used in carbon ion beam reference dosimetry as a function of beam quality.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Understanding the Effects of Bi Modification on the Properties of Ni-Rich Cathodes

With the skyrocketing market demands for energy storage, lithium ions batteries (LIB) with higher energy density are urgently needed. Cathodes play a critical role in determining the energy density of LIB, and the most popular one is Ni-rich cathode due to its high capacity. However, due to the fast structural degradation, Ni-rich cathode materials should be further modified to achieve higher stability. Herein, we introduce bismuth ions in LiNi 0.83 Co 0.11 Mn 0.06 O 2 cathodes by adding Bi 2 O 3 during sintering to optimize the specific capacity and cycle stability. By adding 0.1% mol Bi, the Li + diffusion and structural stability are effectively optimized, leading to improved electrochemical performances. Further, the modified sample delivers much higher specific capacity (222.9 mAhg -1 , 0.05 C) than unmodified sample (204 mAhg -1 , 0.05 C). Meanwhile, the specific capacity of optimized sample after 100 cycles at 0.33 C is 27.75 mAhg -1 higher than that of unmodified sample. Therefore, this work demonstrates that Bi modification can be regarded as a possible solution to optimizing the electrochemical performance of Ni-rich cathodes.

25 ENERGY STORAGE↗
NASA NTRS1972

Low-frequency macroscopic instabilities of fully ionized magnetoplasma

Studies are described of low-frequency quasi-static instabilities in a fully ionized plasma. The plasma is assumed to be immersed in a uniform magnetic field, and is either uniform or has a number density gradient perpendicular to the magnetic field. A moment equation description of the ion and electron dynamics is used; collisions are assumed to have a strong effect on electron motion along the magnetic field. Before considering specific modes, a stability analysis is developed which allows a classification of wave growth characteristics to be made for a bounded system from solutions to the dispersion relation for an infinite system. Also, a method is given for calculating the normal mode frequencies and wave profiles by using the reflection coefficients at the boundaries. For wave propagation perpendicular to the magnetic field, the flute wave is studied in cylindrical geometry. The destabilizing effect of a radial electric field is considered by solving a differential equation.

Rognlien, T. D.↗
NASA NTRS1983

Eclipse-related measurements of middle-atmosphere electrical parameters

Measurements of electrical conductivity and its constituent parameters, charge density and ion mobility, are presented for the solar eclipse rocket campaign conducted at Red Lake, Ontario, Canada. Three parachute-borne probes (two Gerdien condensers and a blunt probe) were flown during the eclipse which occurred on 26 February 1979. Additional payloads launched at other times provided important supplemental background measurements. The entire launch series occurred during aurorally active conditions, as indicated by the probe measurements. Specifically, positive conductivity enhancements above 45 km demonstrate the dominance of auroral ionization as a source for positive ions in the region. Such effects evidenced during the eclipse make it difficult to determine the extent to which the decrease in positive conductivity above 60 km is eclipse-related. The negative conductivity component associated with free electrons displays solar dependence both during the eclipse and for the other measurement periods. In spite of the aurorally active conditions, rapid electron loss was observed during totality, thus indicating the importance of non-ionizing solar effects on electrons in the region.

Mitchell, J. D.↗
NASA NTRS1985

Crystal Chemistry of Meteoritic Hibonites

The characteristics of cation vacancies and site occupancies of natural hibonites in meteors are discussed. Note is taken of the effect of the specific locations of the hibonites in the matrices on the crystal chemistry, electronic stabilities, and spectral features of the metal ions which replace the Al(3+). Hibonites form beta-alumina hexagonal cells with 26 cation sites. Fe cations are found in octahedral, tetrahedral, and five-fold coordinates. Fe(2+) is found in face-shared Al(3) octahedra, a siting explained in terms of ionic radius and crystal field stabilization energy criteria. Spectral colors are attributed to V(3+) and Ti(3+) field transitions at 400 and 700 nm, respectively, although the 700 nm line may arise from transitions of Ti(3+) to Ti(4+) or Fe(2+) to Fe(3+) during heating. Excesses of Mg-26 can be traced to decay of nebular Al-26.

Burns, R. G.↗
NASA NTRS1984

Crystal chemistry of meteoritic hibonites

The characteristics of cation vacancies and site occupancies of natural hibonites in meteors are discussed. Note is taken of the effect of the specific locations of the hibonites in the matrices on the crystal chemistry, electronic stabilities, and spectral features of the metal ions which replace the Al(3+). Hibonites form beta-alumina hexagonal cells with 26 cation sites. Fe cations are found in octahedral, tetrahedral, and five-fold coordinations. Fe(2+) is found in face-shared Al(3) octahedra, a siting explained in terms of ionic radius and crystal field stabilization energy criteria. Spectral colors are attributed to V(3+) and Ti(3+) field transitions at 400 and 700 nm, respectively, although the 700 nm line may arise from transitions of Ti(3+) to Ti(4+) or Fe(2+) to Fe(3+) during heating. Excesses of Mg-26 can be traced to decay of nebular Al-26.

Burns, R. G.↗
DOE OSTI2021

Quantifying Negative Effects of Carbon-Binder Networks from Electrochemical Performance of Porous Li-Ion Electrodes

Porous Li-ion electrodes contain active particles, ion transporting electrolyte, and carbon-binder networks. While macrohomogeneous models are often used to predict electrode behavior, accurate predictions remain challenging, owing to the incomplete understanding of the critical role of carbon-binder networks and how they affect the electrochemical response. The present study systematically characterizes these effects in terms of effective properties by utilizing macrohomogeneous models to analyze the measured responses for electrodes with different carbon-binder content, electrode thickness, and porosity but with identical materials. We find that the impact of the carbon-binder network is more severe than previously thought. Even for low carbon-binder content (5 %wt. dry electrode), the presence of the network decreases the reaction area and increases the ion transport resistance, negatively impacting electrode performance. These effects scale with not just porosity or active material volume but also with carbon-binder content. The findings underscore the importance of connecting all effective properties to electrode specifications in a full factorial sense to transform the electrode design paradigm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Influence of ion site occupancies on the unit cell parameters, specific volumes, and densities of M 8 (AlSiO 4 ) 6 X 2 sodalites where M = Li, Na, K, Rb, and Ag and X = Cl, Br, and I

Here, this paper discusses the effects of composition on the unit cell parameter (a), unit cell volume (V), specific volume (v), and density (ρ) of various sodalite compositions including $M^+_8$(AlSiO 4 ) 6 Cl 2 (M = Li, Na, K, Rb, and/or Ag) and Na8(AlSiO 4 ) 6 $X^-_2$(X = Cl, Br, and/or I). Compositional models were developed, and the results show that the models are successful at predicting a, V, and v (and thus ρ) within the compositional range available in the literature. Discussion is included on the correlation between the ionic radii of the alkali metals and halides in the sodalite β-cages and the measured values of a, V, v, and ρ. The data show linear increases in a and ρ with increases in the average ionic radii of the M + and X - constituents (data for v show a linear decrease).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Comparative effectiveness of metal ions in inducing curvature of primary roots of Zea mays

We used five cultivars of Zea mays (Bear Hybrid WF9 * 38MS, B73 * Missouri 17, Yellow Dent, Merit, and Great Lakes Hybrid 422) to reinvestigate the specificity of metal ions for inducing root curvature. Of 17 cations tested, 6 (Al3+, Ba2+, Ca2+, Cd2+, Cu2+, Zn2+) induced curvature. Roots curved away from Al3+, Ba2+, and Cd2+. Roots curved away from low (0.1 millimolar) concentrations of Cu2+ but toward higher (1-5 millimolar) concentrations. Roots initially curved away from Zn2+ but the direction of the subsequent curvature was unpredictable. In most cases, roots of all cultivars curved towards calcium. However, in some tests there was no response to calcium or even (especially in the cultivars Merit and B73 * Missouri 17) substantial curvature away from calcium. The results indicate that the induction of root curvature is not specific for calcium. The results are discussed relative to the possible role of calmodulin as a mediator of ion-induced root curvature.

NASA Discipline Plant Biology↗
DOE OSTI2020

Extended Interfacial Stability through Simple Acid Rinsing in a Li-Rich Oxide Cathode Material

Layered Li-rich Ni, Mn, Co (NMC) oxide cathodes in Li-ion batteries provide high specific capacities (>250 mAh/g) via O-redox at high voltages. However, associated high-voltage interfacial degradation processes require strategies for effective electrode surface passivation. Here, we show that an acidic surface treatment of a Li-rich NMC layered oxide cathode material leads to a substantial suppression of CO 2 and O 2 evolution, ~90% and ~100% respectively, during the first charge up to 4.8 V vs. Li +/0 . CO 2 suppression is related to Li 2 CO 3 removal as well as effective surface passivation against electrolyte degradation. This treatment does not result in any loss of discharge capacity and provides superior long-term cycling and rate performance compared to as-received, untreated materials. We also quantify the extent of lattice oxygen participation in charge compensation (“O-redox”) during Li + removal by a novel ex-situ acid titration. Our results indicate that the peroxo-like species resulting from O-redox originate on the surface at least 300 mV earlier than the activation plateau region around 4.5 V. X-ray photoelectron spectra and Mn -L X-ray absorption spectra of the cathode powders reveal a Li + deficiency and a partial reduction of Mn ions on the surface of the acid-treated material. More interestingly, although the irreversible oxygen evolution is greatly suppressed through the surface treatment, our O K-edge resonant inelastic X-ray scattering shows the lattice O-redox behavior largely sustained. The acidic treatment, therefore, only optimizes the surface of the Li-rich material and almost eliminates the irreversible gas evolution, leading to improved cycling and rate performance. This work therefore presents a simple yet effective approach to passivate cathode surfaces against interfacial instabilities during high-voltage battery operation.

25 ENERGY STORAGE↗