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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Weakly solvating ester electrolyte for high voltage sodium-ion batteries

Ethyl acetate (EA) was identified as a promising electrolyte solvent for sodium-ion batteries (SIBs), exhibiting low viscosity, cost-effectiveness, and low toxicity. Despite a significant portion of aggregation being linked to the weak solvation of Na + /EA as revealed by molecular dynamics (MD) simulations, pulsed-field gradient nuclear magnetic resonance (pfg-NMR) analysis identified a noteworthy Na+ diffusion coefficient of 3.95×10 -10 m 2 s -1 at 25°C in the presence of 1 m NaPF 6 salt. Employing fluoroethylene carbonate (FEC) as a film-forming additive to create electrode-electrolyte interphase, this electrolyte surprisingly made ~210 mAh Na 0.97 Ca 0.03 [Mn 0.39 Fe 0.31 Ni 0.22 Zn 0.08 ]O 2 (NCMFNZO)/hard carbon (HC) pouch cells achieve a lengthy cycling lifetime of 250 cycles with ~80 % capacity retention, cycled up to 4.0 V at 40°C. X-ray photoelectron spectroscopy (XPS) revealed increasing interphasial organic species over cycling, augmenting charge transfer resistance on both cathode and anode, particularly during fast charging or low temperatures (<10°C), promoting Na plating. Finally, gas chromatography-mass spectrometry combined with density functional theory identified CO 2 as the major gas generated from charged cathode/electrolyte interactions, exhibiting temperature/voltage dependence.

25 ENERGY STORAGE↗
DOE OSTI2025

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗
DOE OSTI2021

Spectral Addressability in a Modular Two Qubit System

The combination of structural precision and reproducibility of synthetic chemistry is perfectly suited for the creation of chemical qubits, the core units of a quantum information science (QIS) system. By exploiting the atomistic control inherent to synthetic chemistry, we address a fundamental question of how the spin–spin distance between two qubits impacts electronic spin coherence. To achieve this goal, in this study we designed a series of molecules featuring two spectrally distinct qubits, an early transition metal, Ti 3+ , and a late transition metal, Cu 2+ with increasing separation between the two metals. The spectral separation between the two metals enables us to probe each metal individually in the bimetallic species and compare it with monometallic control samples. Coherence times found to be governed by the distance to nuclear spins on the other qubit’s ligand framework. This finding offers guidance for the design of spectrally addressable molecular qubits.

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

Complete quasilinear model for the acceleration-driven lower hybrid drift instability and a computational assessment of its validity

A complete quasilinear model is derived for the electrostatic acceleration-driven lower hybrid drift instability in a uniform two-species low-beta plasma in which current is perpendicular to the background magnetic field. The model consists of coupled nonlinear velocity space diffusion equations for the volume-averaged ion and electron distribution functions. Each species' diffusion coefficient depends on a time-evolving spectral density of the electric-field energy per unit volume and a time-evolving dispersion relation. The dispersion relation is expressed analytically in integral form without the use of asymptotic limits and applies to arbitrary distribution functions, so long as they can be expressed as a function of one velocity coordinate, e.g., f⁡(vy) or f⁡(v⊥). The quasilinear model conserves energy and is complete in that it fully describes the evolution of the distribution functions, including resonant and nonresonant particle-wave interactions, while accounting for distribution-function-dependent mixed-complex frequencies. Further, the quasilinear diffusion model is solved numerically and self-consistently using a Crank-Nicolson temporal discretization and a second-order finite-volume velocity-space discretization. Numerical solutions are compared to nonlinear fourth-order accurate continuum kinetic Vlasov-Poisson simulations. Evolution of electric-field energy, growth rates, distribution functions, and diffusion coefficients are shown to be in agreement with Vlasov simulations. The quasilinear model is shown to predict anomalous transport terms, like resistivity and heating, to within a factor of order unity. Discrepancies between the quasilinear model and Vlasov simulations are assessed and attributed primarily to lack of damping in the quasilinear description and to the use of unperturbed-orbit susceptibilities in the linear theory dispersion relation. The results illuminate the predictive accuracy of the quasilinear model, place approximate bounds on its validity, and provide much needed vetting of quasilinear theory's ability to predict the nonlinear state of a microturbulent plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Unveiling the Interplay: Cold Work, Recrystallization, and Flux Expulsion in SRF Cavities

The fabrication of SRF cavities from sheet materials includes deep-drawing, electron beam welding, chemical and mechanical polishing, high-temperature heat treatment, and material diffusion. The performance of these cavities is frequently limited by magnetic flux trapping giving rise to additional rf loss. In this presentation, we thoroughly examine how recrystallization influences flux expulsion in SRF cavities, using cold-worked niobium sheets from various suppliers. Our findings reveal that cold-worked sheets enhance flux expulsion, especially at lower heat treatment temperatures, by promoting improved recrystallization. In particular, a traditionally fabricated Nb cavity half-cell from an annealed poly-crystalline Nb sheet after an 800 C heat treatment leads to a bi-modal microstructure that ties in with flux trapping and inefficient flux expulsion. This non-uniform microstructure is related to varying strain profiles along the cavity shape. A novel approach to prevent this non-uniform microstructure is presented by fabricating a 1.3 GHz single cell Nb cavities with a cold-worked sheet and subsequent heat treatment leading to better flux expulsion after 800 C/3h

Dhakal, P. [Old Dominion Univ., Norfolk, VA (Unite↗
NASA NTRS1972

Inner-zone energetic-electron repopulation by radial diffusion.

Quantitative study of the intrusion of natural electrons into the inner radiation zone during and after the geomagnetic storm of Sept. 2, 1966. It is shown that the transport is consistent with a radial-diffusion mechanism in which the first two invariants are conserved. Except for the three-day period of the storm main phase when data were missing, the radial-diffusion coefficient is found to have a value which could be produced by a variation of a large-scale electric field across the magnetosphere having an amplitude of 0.28 mV/m and a period of 1600 sec. Electric fields having approximately these characteristics have been inferred from previous observations of the motion of whistler ducts within the plasmapause. If fields of this amplitude and period exist throughout the magnetosphere, the radial diffusion of all geomagnetically trapped particles except the high-energy inner-zone protons is strongly influenced by electric-field variations. A comprehensive review of previously reported radial-diffusion coefficients shows reasonable agreement for L less than about 3.0, but serious discrepancies among reported values exist for determinations made in the outer zone. These discrepancies cannot be explained by the simple theory of radial diffusion due to variation of large-scale electric or magnetic fields.

Tomassian, A. D.↗
NASA NTRS1973

Magnetic fields and the distribution of cosmic rays in the Galaxy

If a galactic origin for the bulk of cosmic-ray particles is assumed, it is the magnetic field which regulates the propagation and escape of the particles from the Galaxy. Questions of the anisotropy of the cosmic-ray flux are considered together with magnetic-field models which can confine the particles and produce low anisotropies. In one standard approach it is postulated that the particles random walk through the presumably irregular magnetic field. In view of the difficulties associated with a diffusion hypothesis other confinement mechanisms have been proposed.

Jokipii, J. R.↗
NASA NTRS1974

Solar modulation

The important aspects of solar modulation of galactic cosmic rays are outlined. The conditions in the interplanetary medium that affect the modulation are summarized, and equations are developed to describe the behavior of cosmic rays in the solar system, including the effects of diffusion, convection, and energy loss due to adiabatic deceleration in the expanding solar wind. The particle diffusion coefficient is determined from the power spectra of interplanetary magnetic field irregularities. After some solutions for the modulation equations have been derived, the probable forms of the unmodulated cosmic ray spectra are discussed. Other topics include solar cycle variations, energy loss effects, anisotrophies, and gradients.

Fisk, L. A.↗
NASA NTRS1985

The effect of hydrodynamic turbulence on Langmuir waves in a slightly ionized plasma

In the lower altitude regions of the ionosphere, the gas present is only slightly ionized, and it behaves as a fluid. It is expected that a turbulent wake will form behind a spacecraft. Information is to be obtained regarding the effect of this turbulence on plasma waves measured by the spacecraft. If the turbulence is two-dimensional (2-D) and carries enstrophy, a fluctuating magnetic field and electric fields are produced. The fields induce fluctuations in the electron population which correlate with the magnetic and electric fluctuations which produced them. This correlation causes diffusion which changes the electron distribution and heats the electrons. As a result, the Langmuir frequency increases, and the Landau damping of Langmuir waves in the plasma decreases. Details regarding these processes are discussed, taking into account the results of a mathematical analysis.

Parish, J. L.↗
NASA NTRS1986

Relativistic dispersion modifications to the cyclotron maser theory of planetary radio emissions

The effects of relativistic dispersion on the electron-cyclotron maser instability are investigated by linear theory, electromagnetic particle simulation, and quasilinear theory. When vsq/csq greater than or = omega pesq/Omega sq for the energetic electrons, the instability is localized just below k c/Omega e = 1, and the growth rate is strongly peaked for emission at 90 deg to the magnetic field. Saturation of the instability is due to perpendicular diffusion in momentum space, and the saturation level increases as omega pe/Omega e is decreased. Applications of the maser instability to the generation of the Earth's auroral kilometric radiation are discussed.

Pritchett, P. L.↗
NASA NTRS1989

Effects of ion two-stream instability on auroral ion heating

The ion two-stream instability develops between upflowing H(+) and O(+) in the auroral acceleration region, if the two species are accelerated to different velocities in a semistationary electrostatic potential. Parallel propagating modes are unstable only for small relative drifts, while oblique modes remain unstable at larger drifts and, consequently, higher altitudes. The effects of oblique modes on ion heating are investigated, and it is found that O(+) heats primarily by trapping in the direction of wave propagation during the early, coherent phase of wave growth in the temporal evolution problem. After undergoing trapping along the magnetic field direction, H(+) heats primarily by quasi-linear diffusion when the spectrum broadens nonlinearly. The parallel ion distributions evolve by formation of a high-energy (low-energy) tail on oxygen (hydrogen) along with bulk slowing of hydrogen, which results in more energetic oxygen than hydrogen. Total heating is greatest in the direction of wave propagation, and this effect is greater for hydrogen than for oxygen.

Roth, I.↗
NASA NTRS1991

Dynamic magnetic reconnection at an X-type neutral point

The relaxation of a two-dimensional 'X-type' neutral point magnetic field disturbed from equilibrium is considered. Perturbations are shown to possess well-defined azimuthal modes which allow an exact determination of the magnetic annihilation rate. Free magnetic energy is dissipated by oscillatory reconnection which couples resistive diffusion at the neutral point to global advection of the outer field. The decay of azimuthally symmetric (m = 0) modes - the only modes associated with topological reconnection - is limited by the dissipation time scale of the 'fundamental' (n = 0) mode with no radial nodes. This mode decays over typically 100 Alfven times. An analytic treatment shows that the oscillation and decay time scales couple according to a given law.

Craig, I. J. D.↗
NASA NTRS1990

Wave-particle interactions for relativistic electrons in a recirculation acceleration model

Evidence is presented for the presence of a multistep process, leading to relativistic electron populations, in the magnetospheres of earth and Jupiter. After an initial injection of a spectrally soft electron component in the outer magnetosphere, inward radial diffusion acts to accelerate the electrons perpendicular to the local magnetic field; strong wave-particle interactions deep in the magnetosphere is of primary significance in the pitch-angle scattering of electrons, thereby lowering their mirror points. An additional model element of critical significance, again involving wave-particle interactions, is energy-preserving outward transport near the mirror points where the field strength is large and trans-L distances are small.

Baker, D. N.↗
NASA NTRS1992

Photon bubbles - Overstability in a magnetized atmosphere

The formation of 'photon bubbles' in a convectively stable scattering atmosphere supported against gravity entirely by radiation pressure is studied by means of linear stability theory. A simple model is developed for the 2D structure of a plasma mound formed by laminar accretion onto the magnetic poles of a neutron star, in which upward photon diffusion balances downward photon advection with the plasma. It is shown that the vertical pressure and density structure is the same as in an isothermal atmosphere. Application of the stability theory to this model suggests photon bubbles would form in a polar accretion mound under the conditions expected in accretion-powered pulsars within a few tenths of a millisecond. Because long-wavelength modes have the largest rise speeds, eventual dominance by a few large bubbles is suggested, and possible connections between bubble formation and short-time variability in accretion-powered pulsars is discussed, as well as a possible connection of the photon bubble phenomenon to the rapid time variability observed in the Rapid Burster and in quasi-period oscillator sources.

Arons, Jonathan↗
NASA NTRS1993

The gradient of galactic cosmic rays at the solar-wind termination shock

We report on a study of the expected spatial variation of the galactic cosmic-ray intensity in the outer heliosphere, in the vicinity of the solar-wind termination shock. Model simulations which contain all of the transport effects, including drifts, predict that the radial gradients change abruptly at the shock, and that the nature of the effect varies significantly with particle energy. At low energies, the radial gradient changes abruptly from a lower value inside the shock to a higher value outside, whereas at high energies, the higher value of the gradient is inside the shock. This effect, which is a consequence of the matching conditions at the shock and is closely related to diffusive shock acceleration, is qualitatively the same for both helisopheric magnetic polarity states and remains much the same in one-dimensional, two-dimensional, and three-dimensional models. Hence drifts do not change the nature of this phenomenon, although they change it quantitatively. The effect is, of course, not present in the absence of a terminal shock and may prove to be an important diagnostic tool for the study of the termination of the solar wind.

Jokipii, J. R.↗
NASA NTRS1993

Cosmic-ray gradients in the outer heliosphere

We report on a study of the expected spatial variation of the galactic cosmic-ray intensity in the vicinity of the solar-wind termination shock. Model simulations predict that the radial gradients change abruptly at the shock, and that the nature of the effect varies significantly with particle energy. At low energies, the radial gradient changes abruptly from a lower value inside the shock to a higher value outside, whereas at high energies, the higher value of the gradient is inside the shock. This effect, which is a consequence of the matching conditions at the shock and is closely related to diffusive shock acceleration, is qualitatively the same for both heliospheric magnetic polarity states and remains much the same in one-dimensional, two-dimensional and three-dimensional models. Hence drifts do not change the nature of this phenomenon, although they change it quantitatively. The effect may prove to be an important diagnostic tool for the study of the termination of the solar wind.

Kota, J.↗