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Results for “effective diffusivity”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improved Solid-State Reaction Method for Scaled-Up Synthesis of Ceramic Proton-Conducting Electrolyte Materials

Protonic ceramic electrochemical cells (PCECs) represent promising technologies in the production of clean electricity, decarbonized hydrogen, chemicals, and fuels at intermediate temperatures. One of the challenges in commercializing PCECs is to produce the electrolyte materials on a large scale. The conventional solid-state reaction (SSR) method suffers from tedious synthesis procedures and low phase purity of the products due to the formation of unwanted secondary phases. Herein, we report an improved SSR (i-SSR) method for kilogram-scale production of high phase-purity electrolyte material BaZr 0.4 Ce 0.4 Y 0.1 Yb 0.1 O 3–δ (BZCYYb4411). In this method, the ball-milled precursor powders are pelletized prior to calcination, which effectively reduces the length of the diffusion paths between the components during perovskite phase formation. In this study, the synthesis procedure and calcination temperature are carefully optimized for efficient and repeatable production based on the powder crystallization behavior. A combined technoeconomic analysis and life cycle assessment modeling suggest that the i-SSR method could reduce the total production cost and greenhouse gas emissions by up to 19% and 39%, respectively, compared to the conventional SSR method. The high quality of the synthesized electrolyte material is corroborated by the excellent electrical conductivity and electrochemical performance of the fabricated PCEC cells.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Polyisoprene Captured Sulfur Nanocomposite Materials for High-Areal-Capacity Lithium Sulfur Battery

A polyisoprene-sulfur (PIPS) copolymer and nano sulfur composite material (90 wt % sulfur) is synthesized through inverse vulcanization of PIP polymer with micrometer-sized sulfur particles for high-areal-capacity lithium sulfur batteries. The polycrystalline structure and nanodomain nature of the copolymer are revealed through high-resolution transmission electron microscopy (HRTEM). PIP polymer is also used as binders for the electrode to further capture the dissovlved polysulfides. A high areal capacity of ca. 7.0 mAh/cm 2 and stable cycling are achieved based on the PIPS nanosulfur composite with a PIP binder, crucial to commercialization of lithium sulfur batteries. The chemical confinement both at material and electrode level alleviates the diffusion of polysulfides and the shuttle effect. The sulfur electrodes, both fresh and cycled, are analyzed through scanning electron microscopy (SEM). Finally, this approach enables scalable material production and high sulfur utilization at the cell level.

25 ENERGY STORAGE↗
DOE OSTI2020

Rhombohedral Ordered Intermetallic Nanocatalyst Boosts the Oxygen Reduction Reaction

Low platinum-group-metal (PGM) ordered intermetallic catalysts have been considered one of the most promising candidates for catalyzing the oxygen reduction reaction (ORR) in fuel cells, but achieving the desired performances in terms of activity, durability, and cost is still a grand challenge for the fuel cell research field. While the cubic- and tetragonal-ordered (L1 2 and L1 0 phases) low-PGM nanocatalysts have been investigated extensively and have shown considerably improved durability and activity toward the ORR, so far, little is known about rhombohedral ordered L1 1 catalysts. Here, we report the synthesis of an L1 1 -ordered PtCu catalyst for the ORR. We demonstrate that by applying nitrogen (N) doping through a thermal treatment in an NH 3 gas, the activity and stability of the N-doped, rhombohedral ordered PtCu catalyst can be further enhanced, and the ORR mass and specific activities achieve nearly 5-fold and 4-fold enhancement in acidic media, respectively, relative to those of commercial Pt/C. In situ synchrotron X-ray absorption and pair-distribution-function measurements reveal that both the formation of the ordered intermetallic structure and N-doping synergistically improve the corrosion resistance of the PtCu catalyst by lowering the Cu diffusivity and introduce a compressive strain effect regulating the adsorption of oxygenated species on the Pt surface, thus accounting for the improved ORR kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in Li x Ni 2–4 x /3 Sb x /3 O 2

Increasing lithium content is shown to be a successful strategy for designing new cathode materials. In layered LixNi2-4x/3Sb(x/3)O(2) (x = 1.00-1.15), lithium excess improves both discharge capacity and capacity retention at 1C. Structural studies reveal a complex nanostructure pattern of Li-Sb and Ni-Sb ordering where the interface between these domains forms the correct local configuration for good lithium mobility. The <1 nm Li-Sb stripe domains and their interfaces thereby effectively act as nanohighways for lithium diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Lower Hybrid Waves at the Magnetosheath Separatrix Region

Lower hybrid waves are investigated at the magnetosheath separatrix region in asymmetric guide field reconnection by using the Magnetospheric Multiscale (MMS) mission. Three of the four MMS spacecraft observe clear wave activities around the lower hybrid frequency across the magnetosheath separatrix, where a density gradient is present. The observed waves are consistent with generation by the lower hybrid drift instability. The characteristic properties of these waves include the following: (1) the waves propagate toward the x-line in the spacecraft frame due to the large out-of-plane magnetic field, which is in the same direction of the diamagnetic drift of the x-line; (2) the wave potential is about 20% of the electron temperature. Furthermore, these drift waves effectively produce cross-field particle diffusion, enabling the transport of magnetosheath electrons into the exhaust region. At last, we suggest that the lower hybrid waves at the magnetosheath separatrix region represent some unique features of asymmetric guide field reconnection, which is different from that widely observed at the magnetospheric side of magnetopause reconnection.

58 GEOSCIENCES↗
DOE OSTI2018

Solvents can control solute molecular identity

For solution-phase chemical reactions, the solvent is often considered simply as a medium to allow the reactants to encounter each other by diffusion. Although examples of direct solvent effects on molecular solutes exist, such as the compression of solute bonding electrons due to Pauli repulsion interactions, the solvent is not usually considered a part of the chemical species of interest. We show, using quantum simulations of Na 2 , that when there are local specific interactions between a solute and solvent that are energetically on the same order as a hydrogen bond, the solvent controls not only the bond dynamics but also the chemical identity of the solute. In tetrahydrofuran, dative bonding interactions between the solvent and Na atoms lead to unique coordination states that must cross a free energy barrier of ~8 k B T—undergoing a chemical reaction—to interconvert. In conclusion, each coordination state has its own dynamics and spectroscopic signatures, highlighting the importance of considering the solvent in the identity of condensed-phase chemical systems.

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

Mechanistic insights into superionic thioarsenate argyrodite solid electrolytes via machine learning interatomic potentials

The lithium argyrodite sulfide solid electrolyte Li 6 PS 5 Cl has attracted considerable interest for all-solid-state batteries owing to its high ionic conductivity, which can be further enhanced through ionic substitution. Although a variety of substitutions have been investigated, thioarsenate argyrodites remain comparatively underexplored. Here, we systematically investigate the phase stability and Li-ion conduction mechanisms in superionic Br-incorporated thioarsenate argyrodites using first-principles calculations and molecular dynamics simulations based on machine learning interatomic potentials (MLIPs). Systematic variation of S/Br site inversion reveals that an optimal degree of anion disorder significantly enhances inter-cage connectivity and facilitates long-range Li-ion diffusion. Configurational entropy serves as an effective quantitative descriptor of anion disorder, exhibiting a strong correlation with ionic conductivity. While greater anion disorder induced by site inversion and higher Br content enhances ionic conductivity up to 50 mS cm −1 , it simultaneously reduces structural stability. This trade-off results in an optimal window in which a moderate level of disorder yields conductivities exceeding 20 mS cm −1 while maintaining synthetic feasibility. In conclusion, this work highlights the reliability and efficiency of MLIPs for elucidating ion-transport mechanisms and accelerating the design of novel superionic argyrodites.

Jang, Myeongcho [Korea Institute of Science and Te↗
DOE OSTI2012

Stability of the strahl and solar burst electron distribution function and its dynamics

The so-called ''fan'' instability of the strahl electron distribution as well as of the plateau-like distribution of the solar burst electrons formed due to excitation of Langmuir waves is discussed. It is shown that this instability can be an effective mechanism of the pitch angle diffusion of these populations of electrons in the solar wind.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Statistical investigations on nitrogen-vacancy center creation

Quantum information technologies require networks of interacting defect bits. Color centers, especially the nitrogen vacancy (NV{sup −}) center in diamond, represent one promising avenue, toward the realisation of such devices. The most successful technique for creating NV{sup −} in diamond is ion implantation followed by annealing. Previous experiments have shown that shallow nitrogen implantation (<10 keV) results in NV{sup −} centers with a yield of 0.01%–0.1%. We investigate the influence of channeling effects during shallow implantation and statistical diffusion of vacancies using molecular dynamics and Monte Carlo simulation techniques. Energy barriers for the diffusion process were calculated using density functional theory. Our simulations show that 25% of the implanted nitrogens form a NV center, which is in good agreement with our experimental findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

CQL3D-Hybrid-FOW modeling of the temporal dynamics of NSTX NBI+HHFW discharges

The CQL3D Fokker-Planck code[1] has been upgraded to include physics of finite-orbit-width (FOW) guiding-center orbits[2,3], as compared with the previous zero-orbit-width (ZOW) model, and a recent first-order orbit calculation[2]. The Fast Ion Diagnostic FIDA[4,5] signal resulting from neutral beam (NBI) and high harmonic fast wave (HHFW) RF power injected into the NSTX spherical tokamak can now be modeled quite accurately, using ion distributions from the CQL3D-Hybrid-FOW code, a rapidly executing variant that includes FOW+gyro-orbit losses to the plasma edge, FOW effects on NBI injection and HHFW diffusion, but does not include neoclassical radial diffusion. Accurate simulation of prompt fast ion (FI) losses is a key feature of the marked modeling improvement relative to previous ZOW results. By comparing NBI-only and NBI+HHFW shots, independent confirmation of the usual 35% edge loss of HHFW in NSTX is obtained. Further, HHFW prompt losses from the plasma core are shown to be 3X as large (>25%) as the NBI-only case. The modulated NBI and time-dependent background plasma variations and charge exchange losses of fast ions are accounted for, and the temporal neutron variation is in approximate agreement with NSTX observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The physical nature of the phenomenon of positive column plasma constriction in low-pressure noble gas direct current discharges

The essence of the positive-column plasma constriction for static (the diffusion mode) and dynamic ionization equilibrium (the stratificated and constricted modes) is analyzed. Two physical parameters, namely, the effective ionization rate of gas atoms and the ambipolar diffusion coefficient of electrons and ions, determine the transverse distribution of discharge species and affect the current states of plasma. Transverse constriction of the positive column takes place as the gas ionization level (discharge current) and pressure increase. The stratified mode (including the constricted one) is observed between the two adjacent types of self-sustained discharge phases when they coexist together at the same time or in the same place as a coherent binary mixture. In the case, a occurrence of the discharge phase with more high electron density presently involve a great decrease in the cross-section of the current channel for d.c. discharges. Additional physical factors, such as cataphoresis and electrophoresis phenomena and spatial gas density inhomogeneity correlated with a circulatory flow in d.c. discharges, are mainly responsible for the current hysteresis and partially constricted discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides

Systematic first principles studies of zinc-chalcogenides have been performed to understand their thermal transport behaviour. We have applied the Boltzmann transport equation in the relaxation time approximation to calculate the thermal conductivity of ZnS, ZnSe, and ZnTe. We find a thermal conductivity cross-over between ZnS and ZnSe at nanostructure sizes around 0.1–0.2 μm and explain this in terms of the different contributions of phonon modes in these materials. We study the effect of nanostructuring using both the diffusive boundary scattering and confined mean free path limit and discuss the variations in the results. Furthermore, we show the strong influence of isotope scattering on the thermal conductivity. The calculated thermal conductivity is found to be strongly dependent on the volume and we explain the observed differences between local density and generalized gradient approximation calculations. We compare further calculated thermal properties, such as the thermal expansion coefficient, to experiment to validate our approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Performance of quantum Monte Carlo for calculating molecular bond lengths

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

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

Integrated simulations of premagnetized and self-magnetizing dynamic screw pinch-driven MagLIF

Magnetically driven implosions such as in magnetized liner inertial fusion (MagLIF) on the Z accelerator suffer from magneto-Rayleigh–Taylor instabilities (MRTI) that dynamically redistribute liner mass during implosion, limiting fusion fuel compression and confinement, which ultimately degrades performance. Driving the implosion with an initially helical drive field that dynamically shifts the direction of the magnetic field surrounding the liner (i.e., a dynamic screw pinch, DSP) is a method proposed to mitigate MRTI in-flight and improve target performance. In DSPs, the axial drive magnetic field component implodes the liner and diffuses through the shocked, melted liner material into the fuel throughout the implosion. Liners can be designed to enable enough axial magnetic flux to diffuse through the liner material to effectively magnetize the fuel region without the need of an initial axial magnetic field (i.e., from external field coils). We present results from three-dimensional radiation-magnetohydrodynamic simulations of MagLIF implosions employing drive magnetic fields composed of axial and azimuthal components (a helical drive field). These simulated DSP-driven MagLIF targets demonstrate improved fuel conditions and thermonuclear yield compared to a traditional MagLIF target implosion. Synthetic x-ray radiography of the imploding liner material and x-ray emission images of the fuel region at the time of peak neutron yield rate indicate superior implosion morphology for DSP-MagLIF implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

THE MEAN-FIELD SOLAR DYNAMO WITH A DOUBLE CELL MERIDIONAL CIRCULATION PATTERN

Recent helioseismology findings, as well as advances in direct numerical simulations of global dynamics of the Sun, have indicated that in each solar hemisphere meridional circulation may form more than one cell along the radius in the convection zone. In particular, recent helioseismology results revealed a double-cell structure of the meridional circulation. We investigate properties of a mean-field solar dynamo with such double-cell meridional circulation. The dynamo model also includes the realistic profile of solar differential rotation (including the tachocline and subsurface shear layer) and takes into account effects of turbulent pumping, anisotropic turbulent diffusivity, and conservation of magnetic helicity. Contrary to previous flux-transport dynamo models, we find that the dynamo model can robustly reproduce the basic properties of the solar magnetic cycles for a wide range of model parameters and circulation speeds. The best agreement with observations is achieved when the surface meridional circulation speed is about 12 m s{sup –1}. For this circulation speed, the simulated sunspot activity shows good synchronization with the polar magnetic fields. Such synchronization was indeed observed during previous sunspot Cycles 21 and 22. We compare theoretical and observed phase diagrams of the sunspot number and the polar field strength and discuss the peculiar properties of Cycle 23.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

An ab initio model for the modulation of galactic cosmic-ray electrons

The modulation of galactic cosmic-ray electrons is studied using an ab initio three-dimensional steady state cosmic-ray modulation code in which the effects of turbulence on both the diffusion and drift of these cosmic-rays are treated as self-consistently as possible. A significant refinement is that a recent two-component turbulence transport model is used. This model yields results in reasonable agreement with observations of turbulence quantities throughout the heliosphere. The sensitivity of computed galactic electron intensities to choices of various turbulence parameters pertaining to the dissipation range of the slab turbulence spectrum, and to the choice of model of dynamical turbulence, is demonstrated using diffusion coefficients derived from the quasi-linear and extended nonlinear guiding center theories. Computed electron intensities and latitude gradients are also compared with spacecraft observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

RADIATION TRANSPORT FOR EXPLOSIVE OUTFLOWS: OPACITY REGROUPING

Implicit Monte Carlo (IMC) and Discrete Diffusion Monte Carlo (DDMC) are methods used to stochastically solve the radiative transport and diffusion equations, respectively. These methods combine into a hybrid transport-diffusion method we refer to as IMC-DDMC. We explore a multigroup IMC-DDMC scheme that in DDMC, combines frequency groups with sufficient optical thickness. We term this procedure ''opacity regrouping''. Opacity regrouping has previously been applied to IMC-DDMC calculations for problems in which the dependence of the opacity on frequency is monotonic. We generalize opacity regrouping to non-contiguous groups and implement this in SuperNu, a code designed to do radiation transport in high-velocity outflows with non-monotonic opacities. We find that regrouping of non-contiguous opacity groups generally improves the speed of IMC-DDMC radiation transport. We present an asymptotic analysis that informs the nature of the Doppler shift in DDMC groups and summarize the derivation of the Gentile-Fleck factor for modified IMC-DDMC. We test SuperNu using numerical experiments including a quasi-manufactured analytic solution, a simple 10 group problem, and the W7 problem for Type Ia supernovae. We find that opacity regrouping is necessary to make our IMC-DDMC implementation feasible for the W7 problem and possibly Type Ia supernova simulations in general. We compare the bolometric light curves and spectra produced by the SuperNu and PHOENIX radiation transport codes for the W7 problem. The overall shape of the bolometric light curves are in good agreement, as are the spectra and their evolution with time. However, for the numerical specifications we considered, we find that the peak luminosity of the light curve calculated using SuperNu is ∼10% less than that calculated using PHOENIX.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Particle-in-cell modeling of electron beam generated plasma

Plasmas generated using energetic electron beams are well known for their low electron temperature (T e ) and plasma potential, which makes them attractive for atomic-precision plasma processing applications such as atomic layer etch and deposition. A 2-dimensional particle-in-cell model for an electron beam-generated plasma in argon confined by a constant applied magnetic field is described here in this article. Plasma production primarily occurs in the path of the beam electrons in the center of the chamber. The resulting plasma spreads out in the chamber through non-ambipolar diffusion with a short-circuiting effect allowing unequal electron and ion fluxes to different regions of the bounding conductive chamber walls. The cross-field transport of the electrons (and thus the steady-state characteristics of the plasma) are strongly impacted by the magnetic field. T e is anisotropic in the electron beam region, but low and isotropic away from the plasma production zone. The plasma density increases and the plasma becomes more confined near the region of production when the magnetic field strengthens. The magnetic field reduces both electron physical and energy transport perpendicular to the magnetic field. T e is uniform along the magnetic field lines and slowly decreases perpendicular to it. Electrons are less energetic in the sheath regions where the sheath electric field repels and confines the low-energy electrons from the bulk plasma. Even though electron and ion densities are similar in the bulk plasma due to quasi-neutrality, electron and ion fluxes on the grounded chamber walls are unequal at most locations. Electron confinement by the magnetic field weakens with increasing pressure, and the plasma spread out farther from the electron beam region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗