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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life

Abstract The high costs and geopolitical challenges inherent to the lithium-ion (Li-ion) battery supply chain have driven a rising interest in the development of sodium-ion (Na-ion) batteries as a potential alternative. Unfortunately, the larger ionic radius of Na limits the reversibility of cycling because of the extensive atomic rearrangements that accompany Na-ion insertion, which in turn limit diffusion and charging speed, and lead to rapid degradation of the electrodes. The Center for Strain Optimization for Renewable Energy (STORE) was established to address these challenges and develop new electrode materials for Na-ion cells. This article discusses the current state-of-the-art materials used in Na-ion cells and several directions that STORE believes are critical to understand and control the structural and volumetric changes during the reversible (de)insertion of large cations. Graphical abstract Highlights Understanding the fundamental way materials respond to localized strains at the atomic length-scale is a critical first step in the development of highly reversible, long cycle life, Na-ion insertion hosts. This perspective explores a variety of methods that can be employed to mitigate the detrimental effects of large strain. The insights gained from these investigations should help lay the foundation for the creation of more economical and sustainable batteries that could have immediate impact on global energy infrastructure. Discussion Although there is near universal agreement that electrochemical energy storage must be an integral part of a green-energy future, there is less agreement about how to reduce the cost of energy storage. Replacing high-cost lithium-ion cells with lower-cost sodium-ion batteries is one option frequently considered in future energy models, but the details of what can be achieve with optimized sodium cell performance remains unclear. Here we posit that developing methods to mitigating strain on the electrode particle length scale is a key factor for achieving long-cycle-life sodium-ion batteries. Mitigating strain on the atomic scale suppress electrode-level volume change. Allowing for fast cycling in materials without the problems of electrode cracking or delamination. We further posit that understanding volume change in sodium-ion electrodes at a fundamental level will lead to the designing new sodium-ion electrode materials that will allow for efficient, stable, lower-cost energy storage.

Brady, Michael J.↗
DOE OSTI2021

Advanced battery modeling for interfacial phenomena and optimal charging

Lithium ion batteries are one of the most promising energy storage systems for portable devices, transportation, and renewable grids. To meet the increasing requirements of these applications, higher energy density and areal capacity, long cycle life, fast charging rate and enhanced safety for lithium ion battery (LIBs) are urgently needed. To solve these challenges, the relevant physics at different length scale need to be understood. However, experimental study is time consuming and limited in small scale’s study. Modeling techniques provide us powerful tools to get a deep understanding of the relevant physics and find optimal solutions. This work focuses on studying the mechanism in advanced battery engineering techniques and developing a new charging algorithm by model-based optimization. The research topics are divided into six topics and each topic is reported as a form of journal publication. Paper Ⅰ provides a new aspect of how ALD coating improves the lithium ion diffusion at electrode particles. Paper Ⅱ explains the mechanisms by which 3D electrodes enhance battery performance and reveals guidelines for optimized 3D electrode designs by a 3D electrochemical-mechanical battery model. Paper Ⅲ investigates the electrolyte concentration impact on SEI layer growth and Li plating, especially under high charge rates. Paper Ⅳ proposes an optimized charging protocol for fast charging for reducing the charging time with minimal degradation. Paper Ⅴ reports a comprehensive degradation model for degradation estimation and life predication of energy storage system (ESS). Paper Ⅵ is a study of temperature-dependent state of charge (SOC) estimation for battery pack.

25 ENERGY STORAGE↗
DOE OSTI2021

Faster Form of Electron Magnetic Reconnection with a Finite Length X-Line

Observations in Earth’s turbulent magnetosheath downstream of a quasiparallel bow shock reveal a prevalence of electron-scale current sheets favorable for electron-only reconnection where ions are not coupled to the reconnecting magnetic fields. In small-scale turbulence, magnetic structures associated with intense current sheets are limited in all dimensions. And since the coupling of ions are constrained by a minimum length scale, the dynamics of electron reconnection is likely to be 3D. Here, both 2D and 3D kinetic particle-in-cell simulations are used to investigate electron-only reconnection, focusing on the reconnection rate and associated electron flows. A new form of 3D electron-only reconnection spontaneously develops where the magnetic X-line is localized in the out-of-plane (z) direction. The consequence is an enhancement of the reconnection rate compared with two dimensions, which results from differential mass flux out of the diffusion region along z, enabling a faster inflow velocity and thus a larger reconnection rate. This outflow along z is due to the magnetic tension force in z just as the conventional exhaust tension force, allowing particles to leave the diffusion region efficiently along z unlike the 2D configuration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Layered oxide cathode-inspired secondary hard carbon microsphere anode material for high-power and long-life rechargeable batteries

A new anode material that will provide lithium ion (Li-ion) batteries with high energy and power density is urgently needed. In this work, a layered oxide cathode-inspired secondary hard carbon microsphere (CMS) anode material was designed, and exhibited excellent rate performance and long cyclability. Polyacrylonitrile/poly(styrene-co-acrylonitrile) (PAN/SAN) compositions displaying the meatball-like shape of the PAN precursor were carbonized into CMSs having turbostratic microstructures. The CMS carbonized at 1,000°C (CMS1000) displayed high specific capacity at the highest current density of 1,000mAg -1 , i.e., 77.6 % of its average charge capacity at 100 mA g -1 , and considerable cycling retention after 500 cycles, i.e., 83.8 % of the specific capacity at cycle 25. In conclusion, our work demonstrates that the design of new anode materials is a fruitful route to improve commercial Li-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Charge collected by diffusion from an ion track under mixed boundary conditions

Charge-carrier diffusion from an ion track in a silicon substrate at least a few hundred microns thick is analyzed. The substrate upper surface is treated as reflective except for a small section, intended to represent a reverse-biased junction, which is treated as a sink. Total charge collected by the sink is calculated by assuming transport to be governed by an ambipolar diffusion equation with temporally constant and spatially uniform carrier lifetime and diffusion coefficient. Present results apply to a normally incident track but could easily be generalized to arbitrary track direction. The collected charge is found to depend on track length and on the electrostatic capacitance, rather than the area, of the sink. Theoretical predictions are compared to the results of a numerical simulation called the Poisson and Continuity Equation Solver (PISCES) for three cases and are found to agree within a factor of two in the worst case.

Edmonds, Larry D.↗
DOE OSTI2025

Flexibility of oxygen sublattice and hydrogen bond length predict proton mobility in ternary metal oxides

Discovery of fast proton conductors is important for advancing clean energy technologies. This requires a better understanding of proton migration mechanisms. While structural and chemical traits of ternary metal oxides have been related to proton migration barriers, lattice dynamical effects have not been resolved quantitatively. Here, in this work, we introduce a phonon-based dynamic descriptor, termed ‘‘thermal O…O fluctuation,’’ quantifying the flexibility of donor-acceptor oxide-ion pairs. This enables direct comparison of O-sublattice flexibility across diverse metal oxides. Using regression models, we ranked physical descriptors as predictors of proton mobility, finding that H-bond length and thermal O…O fluctuation were the strongest descriptors. Further analysis revealed a critical O…O spacing of 2.4 A˚ at the transition state, which is easier to reach by more flexible donor-acceptor pairs, enabling facile proton transfer. Our results demonstrate oxygen sublattice flexibility as a dynamic descriptor and provide guiding principles for enhancing proton mobility in ternary metal oxides.

diffusivity↗
DOE OSTI2026

SOLPS-ITER modeling of a dedicated divertor for negative triangularity operation on DIII-D

The design of a new dedicated divertor for negative triangularity (NT) operation on DIII-D with neutral baffles and pumping is informed by SOLPS-ITER transport modeling. This dedicated NT divertor is the latest step in a progression of NT shapes with various divertor characteristics explored on DIII-D, including NT shapes at reduced triangularity and a campaign with stronger shaping that included new armored components on the outboard side. SOLPS simulations played a key role in these divertor designs. Interpretive simulations, using cross-field diffusivities constrained by experimental data in the NT Shelf shape were used to inform the design of the 2023 armor campaign components. A similar procedure used armor campaign data to predict conditions for the dedicated NT divertor. The predictive simulations were used to assess the divertor fluxes, detachment threshold, pumped flux, and neutral leakage. For the dedicated NT divertor, SOLPS simulations and two-point-modeling were used to show the relative impact of magnetic topology (mainly longer connection length) and divertor closure on the divertor conditions relative to the armor campaign. It is predicted that the dedicated NT divertor reaches detachment (measured by target ion flux rollover) at a lower upstream density (≈(1.75−−2.4)×1⁢019m−3) as compared to the armor campaign shape. For the preliminary design geometry, divertor closure reduces the neutral leakage by ≈10%. Parametric optimization indicating further ≈20%–60% improvement in the leakage flux and recycled flux crossing the pump entrance is possible for relatively minor changes to the divertor and baffle layout.

Lore, Jeremy [ORNL] (ORCID:000000029192465X)↗
NASA NTRS2003

The Chemical Composition and Gas-to-Dust Mass Ratio of Nearby Interstellar Matter

We use recent results on interstellar gas toward nearby stars and interstellar by-products within the solar system to select among the equilibrium radiative transfer models of the nearest interstellar material presented in Slavin & Frisch. For the assumption that O/H - 400 parts per million, models 2 and 8 are found to yield good fits to available data on interstellar material inside and outside of the heliosphere, with the exception of the Ne abundance in the pickup ion and anomalous cosmic-ray populations. For these models, the interstellar medium (ISM) at the entry point to the heliosphere has n(H(sup 0)) = 0.202-0.208/cu cm, n(He(sup 0) = 0.0137-0.0152/cu cm, and ionizations X(H) = 0.29-0.30, X(He) = 0.47-0.51. These best models suggest that the chemical composition of the nearby ISM is approx.60%-70% subsolar if S is undepleted. Both H(0) and H(+) need to be included when evaluating abundances of ions found in warm diffuse clouds. Models 2 and 8 yield an H filtration factor of approx.0.46. Gas-to-dust mass ratios for the ISM toward epsilon CMa are R(sub gd) = 178-183 for solar abundances of Holweger or R(sub gd) = 611-657 for an interstellar abundance standard 70% solar. Direct observations of dust grains in the solar system by Ulysses and Galileo yield R(sub gd) appr0x. 115 for models 2 and 8, supporting earlier results (Frisch and coworkers). If the local ISM abundances are subsolar, then gas and dust are decoupled over small spatial scales. The inferred variation in R(sub gd) over parsec length scales is consistent with the fact that the ISM near the Sun is part of a dynamically active cluster of cloudlets flowing away from the Sco-Cen association. Observations toward stars within approx.500 pc show that R(sub gd) correlates with the percentage of the dust mass that is carried by iron, suggesting that an Fe-rich grain core (by mass) remains after grain destruction. Evidently large dust grains (>10(exp -13) g) and small dust grains (<10(exp -13) g) are not well mixed over parsec length spatial scales in the ISM. It also appears that very small C-dominated dust grains have been destroyed in the ISM within several parsecs of the Sun, since C appears to be essentially undepleted. However, if gas-dust coupling breaks down over the cloud lifetime, the missing mass arguments applied here to determine R(sub gd) and dust grain mineralogy are not appropriate.

Frisch, Priscilla C.↗
DOE OSTI2020

Two-fluid and kinetic transport physics of Kelvin–Helmholtz instabilities in nonuniform low-beta plasmas

Hall-magnetohydrodynamic (Hall-MHD) theory, two-fluid simulations, and kinetic simulations are used in this work to investigate the cross-field transport properties of Kelvin–Helmholtz instabilities in nonuniform low-beta collisionless plasmas. Hall-MHD analysis shows how the linear properties of the instability are modified by density gradients and magnetization. High-order accurate two-fluid and kinetic simulations, with complete dynamics of finite-mass electrons and ions, are applied to a suite of parameter cases to systematically assess the effects of diamagnetic drift, magnetization, charge separation, and finite Larmor motion. Initialization of exact two-species kinetic equilibria facilitates the study of isolated physical effects and enables detailed cross-comparisons between two-fluid and kinetic simulations, including for cases where ion gyroradii are comparable to gradient scale lengths. For nonuniform plasmas with significant space charge, the results of two-fluid and kinetic simulations are found to disagree with Hall-MHD predictions. Kelvin–Helmholtz instability growth rates, per unit shear, are shown to be smaller when ion diamagnetic drift and $E \times B$ drift are parallel and larger when the two drifts are antiparallel. The effect is attributed to polarization drift in the shear layer, which leads to redistribution of charge, alters the electric field that drives plasma advection, and consequently modifies growth rates. Instability-induced mass transport for different parameters is characterized in terms of the flux across the shear layer and a simplified diffusion model. Distribution functions from kinetic simulations are shown to deviate substantially from Maxwellian reconstructions, indicating the importance of kinetic physics during the nonlinear phase of the instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Quantum kinetic modeling of KEEN waves in a warm-dense regime

We report the first fully kinetic, quantum study of kinetic electrostatic electron nonlinear (KEEN) waves, showing that quantum diffraction systematically erodes the classical trapping mechanism, narrows harmonic locking to the fundamental, and hastens post-drive decay. Electrons are evolved with a second-order Strang-split 1D1V Wigner–Poisson solver that couples conservative semi-Lagrangian WENO advection to an analytic Fourier space update for the non-local Wigner term, while ions remain classical. We focus on collisionless dynamics in a weakly coupled regime, providing a controlled baseline before collisional extensions. Short, frequency-tuned ponderomotive pulses drive KEEN formation in a uniform Maxwellian plasma; as the dimensionless quantum parameter H rises from the classical limit to values relevant to warm-dense matter, doped semiconductors, and 2D electron systems, the drive threshold increases, higher harmonics are damped, trapped electron vortices diffuse, and the subplasma electrostatic energy relaxes to a lower stationary level, as confirmed by continuous wavelet analysis. These microscopic changes carry macroscopic weight. Ignition-scale capsules now compress matter to regimes where the electron de Broglie wavelength rivals the Debye length, making classical kinetic descriptions insufficient. By extending KEEN physics into this quantum domain, our results offer a potential diagnostic of non-equilibrium electron dynamics for next-generation inertial-confinement designs and high-energy-density platforms, indicating that predictive fusion modeling may benefit from the integration of kinetic fidelity with quantum effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗
DOE OSTI2021

Lithium Diffusion in Silicon Encapsulated with Graphene

The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion of Si anode materials. The common low-energy defective graphene (d–Gr) structures of DV5–8–5, DV555–777 and SV are studied and compared with perfect graphene (p–Gr). First-principles calculations are performed to confirm the stable structures before and after Li penetrating through the Gr sheet or graphene/Si-substrate (Gr/Si) slab. The climbing image nudged elastic band (CI-NEB) method is performed to evaluate the diffusion barrier and seek the saddle point. The calculation results reveal that the d–Gr greatly reduces the energy barriers for Li diffusion in Gr or Gr/Si. The energy stability, structural configuration, bond length between the atoms and layer distances of these structures are also discussed in detail.

36 MATERIALS SCIENCE↗
NASA NTRS1981

The aerodynamics of bodies in a rarefied ionized gas with applications to spacecraft environmental dynamics

The objectives are to provide a parametric description of the electrostatic interaction of a mesosonic, collisionless plasma with conducting bodies on the order of 1 to 10 Debye lengths in size, and to extend this description to the satellite-ionospheric interaction, where possible. Experimental findings include: the wake of the geometrically complex body appears to be a linear superposition of the wakes of its simple geometric components; and vector ion flux measurements show converging ion streams at the wake axis and direct evidence of ion streams deflected from the wake axis by the positive space charge potential associated with the axial ion peak. The extension to the satellite-ionospheric interaction utilizes qualitative scaling and indicates that similar, but smaller amplitude, wake structures may be expected for small or highly charged bodies. However, for large bodies at small potentials, the structure may be diffused by the thermal ion motion and the dispersion resulting for space charge potentials.

Stone, N. H.↗
NASA NTRS1986

Advanced electric propulsion and space plasma contactor research

A series of experiments performed on an 8 cm dia. ring cusp magnetic field ion thruster are described. The results show the effects of anode and cathode position and size, ring cusp axial location and discharge chamber length on plasma ion energy cost and extracted ion fraction. Thruster performance is shown to be improved substantially when optimum values of these parameters are used. Investigations into the basic plasma phenomena associated with the process of plasma contacting are described. The results show the process of electron collection from a background plasma to a hollow cathode plasma contactor exhibits a higher impedance than the process of electron emission from the hollow cathode. The importance of having cold ions present to facilitate the plasma contacting process is shown. Results of experiments into the behavior of hollow cathodes operating at high interelectrode pressures (up to approx. 100 Torr) on nitrogen and ammonia are presented. They suggest that diffuse emission from the insert of a hollow cathode can be sustained at high interelectrode pressures if the cathode is made of non-conducting material and the cathode internal pressure is reduced by evacuating the cathode interior. A theoretical model of discharge chamber operation developed for inert gas thrusters is extended so it can be used to evaluste the performance of mercury ion thrusters. Predictions of the model are compared to experimental results obtained on two 30 cm dia. thrusters.

Wilbur, P. J.↗
NASA NTRS2016

Dios: The Dark Baryon Exploring Mission

DIOS (Diffuse Intergalactic Oxygen Surveyor) is a small satellite aiming for a launch around 2022 with JAXA's Epsilon rocket. Its main aim is a search for warm-hot intergalactic medium with high-resolution X-ray spectroscopy of redshifted emission lines from OVII and OVIII ions. The superior energy resolution of TES microcalorimeters combined with a wide field of view (30 diameter) will enable us to look into gas dynamics of cosmic plasmas in a wide range of spatial scales from Earths magnetosphere to unvirialized regions of clusters of galaxies. Mechanical and thermal design of the spacecraft and development of the TES calorimeter system are described. Employing an enlarged X-ray telescope with a focal length of 1.2 m and fast repointing capability, DIOS can observe absorption features from X-ray afterglows of distant gamma-ray bursts.

X-ray telescope↗
DOE OSTI2024

Simulations of Stochastic Fluid Dynamics near a Critical Point in the Phase Diagram

Here, we present simulations of stochastic fluid dynamics in the vicinity of a critical endpoint belonging to the universality class of the Ising model. This study is motivated by the challenge of modeling the dynamics of critical fluctuations near a conjectured critical endpoint in the phase diagram of quantum chromodynamics (QCD). We focus on the interaction of shear modes with a conserved scalar density, which is known as model H. We show that the observed dynamical scaling behavior depends on the correlation length and the shear viscosity of the fluid. As the correlation length is increased or the viscosity is decreased we observe a crossover from the dynamical exponent of critical diffusion, z≃4, to the expected scaling exponent of model H, z≃3. We use our method to investigate the time-dependent correlation function of non-Gaussian moments M n (t) of the order parameter. We find that the relaxation time depends in a nontrivial manner on the power n.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Ion tearing in a magnetotail configuration with an embedded thin current sheet

The ion tearing instability is investigated in a magnetotail configuration that consists of a diffuse plasma sheet current and an embedded, thin current sheet with a strong current. For historical reasons, the thin embedded current sheet will be called a 'neutral sheet', even though the normal component of the magnetic field, Bn, is nonzero. In particular, we assume that the current within the thin current sheet is due to the acceleration of 'Speiserlike' ion trajectories by a cross-tail electric field Ey. It is found that the strong current within the neutral sheet is essentially unimportant to the growth rate of the tearing instability, and that the growth rate scales as (lambda(0)/Lz) squared, where Lz is the overall half thickness of the plasma sheet and lambda (0) is the ion inertial length. In the absence of the current outside the neutral sheet, current filamentation is stable.

Burkhart, G. R.↗