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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Diffusion and Deformation Mechanism Maps in Li Metal from Atomistic Simulations

The rate of Li transport in the Li metal anode is important for the operation of Li metal-solid state batteries. Here, transport rates due to diffusion and creep are predicted in Li using atomistic simulations. First, molecular dynamics is used to estimate the rate of Li diffusion along dislocations and in grain boundary triple junctions. By combining this data with that from a prior study of grain boundary diffusion the dominant mechanisms and rates of self-diffusion in Li polycrystals are predicted as a function of grain size, grain shape, dislocation density, and temperature. Second, the dominant creep mechanisms are predicted and used to estimate critical current densities and void annihilation times. Grain boundary sliding and coble creep are the dominant mechanisms for micron-sized grains. Lastly, a continuum model for interfacial contact loss reveals that high dislocation densities of ∼10 12 /cm 2 enable achieving battery performance targets for Li grain sizes of ∼10 μm.

Batteries↗
NASA NTRS1987

Satellite sweeping in offset, tilted dipole fields

The paper presents a theory for the longitudinally averaged satellite sweeping rate in an offset, tilted dipole magnetic field. It includes the reductions in the sweeping rate when the moon radius is not large compared to the gyroradius or the azimuthal drift distance during a bounce period. With a large tilt angle between the magnetic and rotation axes, moons make large excursions in dipole L value, and more than one moon can sweep at a given L. The sweeping rate peaks at the minimum L for each moon. If the gyroradius is large, additional peaks can occur when the particle mirrors near the moon latitude. To illustrate the theory, sweeping rates are evaluated for parameters relevant to the observations at Uranus by the Voyager 2 Low Energy Charged Particles Experiment. Calculated sweeping rates for ions and electrons are typically two or three orders of magnitude less than the strong-diffusion loss rate. The observation of sweeping signatures at Uranus would imply that pitch-angle scattering there occurs at a rate far below the strong-diffusion limit, contrasting with the situation for energetic ions in the inner Jovian magnetosphere.

Paonessa, Mark T.↗
NASA NTRS2003

A Self-Contained Mapping Closure Approximation for Scalar Mixing

Scalar turbulence exhibits interplays of coherent structures and random fluctuations over a broad range of spatial and temporal scales. This feature necessitates a probabilistic description of the scalar dynamics, which can be achieved comprehensively by using probability density functions (PDFs). Therefore, the challenge is to obtain the scalar PDFs (Lundgren 1967; Dopazo 1979). Generally, the evolution of a scalar is governed by three dynamical processes: advection, diffusion and reaction. In a PDF approach (Pope 1985), the advection and reaction can be treated exactly but the effect of molecular diffusion has to be modeled. It has been shown (Pope 1985) that the effect of molecular diffusion can be expressed as conditional dissipation rates or conditional diffusions. The currently used models for the conditional dissipation rates and conditional diffusions (Pope 1991) have resisted deduction from the fundamental equations and are unable to yield satisfactory results for the basic test cases of decaying scalars in isotropic turbulence, although they have achieved some success in a variety of individual cases. The recently developed mapping closure approach (Pope 1991; Chen, Chen & Kraichnan 1989; Kraichnan 1990; Klimenko & Pope 2003) provides a deductive method for conditional dissipation rates and conditional di usions, and the models obtained can successfully describe the shape relaxation of the scalar PDF from an initial double delta distribution to a Gaussian one. However, the mapping closure approach is not able to provide the rate at which the scalar evolves. The evolution rate has to be modeled. Therefore, the mapping closure approach is not closed. In this letter, we will address this problem.

He, Guo-Wei↗
DOE OSTI2021

Beryllium-driven structural evolution at the divertor surface

Erosion of the beryllium first wall material in tokamak reactors has been shown to result in transport and deposition on the tungsten divertor. Experimental studies of beryllium implantation in tungsten indicate that mixed W–Be intermetallic deposits can form, which have lower melting temperatures than tungsten and can trap tritium at higher rates. To better understand the formation and growth rate of these intermetallics, we performed cumulative molecular dynamics (MD) simulations of both high and low energy beryllium deposition in tungsten. In both cases, a W–Be mixed material layer (MML) emerged at the surface within several nanoseconds, either through energetic implantation or a thermally-activated exchange mechanism, respectively. While some ordering of the material into intermetallics occurred, fully ordered structures did not emerge from the deposition simulations. Targeted MD simulations of the MML to further study the rate of Be diffusion and intermetallic growth rates indicate that for both cases, the gradual re-structuring of the material into an ordered intermetallic layer is beyond accessible MD time scales(≤1 μs). However, the rapid formation of the MML within nanoseconds indicates that beryllium deposition can influence other plasma species interactions at the surface and begin to alter the tungsten material properties. Therefore, beryllium deposition on the divertor surface, even in small amounts, is likely to cause significant changes in plasma-surface interactions and will need to be considered in future studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1987

Simulations of the sun's polar magnetic fields during sunspot cycle 21

Regarding new bipolar magnetic regions as sources of flux, the evolution of the radial component of the solar photospheric magnetic field is simulated during 1976-1984, and the corresponding evolution of the line-of-sight polar fields as seen from earth is derived. The observed timing and strength of the polar-field reversal during cycle 21 can be accounted for by supergranular diffusion alone, for a diffusion coefficient of 800 sq km/sec. For an assumed 300 sq km/sec rate of diffusion, on the other hand, a poleward meridional flow with a moderately broad profile and a peak speed of 10 m/s reached at about 5 deg latitude is required to obtain agreement between the simulated and observed fields. Such a flow accelerates the transport of following-polarity flux to the polar caps, but also inhibits the diffusion of leading-polarity flux across the equator. For flows faster than about 10 m/s, the latter effect dominates, and the simulated polar fields reverse increasingly later and more weakly than the observed fields.

Devore, C. Richard↗
DOE OSTI2024

Sublimation and oxidation measurements of graphite and carbon black at high temperatures in a shock tube using absorption imaging and thermal emission

Surface mass loss rates due to sublimation and oxidation at temperatures of 3000–7000 K have been measured in a shock tube for graphite and carbon black (CB) particles. Diagnostics are presented for measuring surface mass loss rates by diffuse backlit illumination extinction imaging and thermal emission. Here, the surface mass loss rate is found by regression fitting extinction and emission signals with an independent spherical primary particle assumption. Measured graphite sublimation and oxidation rates are reported to be an order of magnitude greater than CB sublimation and oxidation rates. It is speculated that the difference between CB and graphite surface mass loss rates is largely due to the primary particle assumption of the presented technique which misrepresents the effective surface area of an aggregate particle where primary particles overlap and shield inner particles. Measured sublimation rates are compared to sublimation models in the literature, and it is seen graphite shows fair agreement with the models while CB underestimates, likely a result of the particle shielding affect not being considered in the sublimation model.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Monatomic-Oxygen Reactors For Materials Testing And Surface Chemistry

Two kinds of gas-flow reaction chambers expose specimens of materials to spatially even fluxes of monatomic oxygen. Monatomic oxygen diffuses along side-arm tubes attached to flowing-after-glow apparatus. If rate of diffusion high enough, specimens at ends of these tubes receive uniform doses. Monatomic oxygen generated by photolysis in pulsed laser beam diffuses sideways out of laser beam and onto nearby surfaces of specimens.

Koontz, Steve↗
DOE OSTI2021

Cobalt Carbonyl Clusters Enable Independent Control of Two Proton Transfer Rates in the Mechanism for Hydrogen Evolution

Abstract Metal carbonyl clusters (MCC's) are atomically defined nanomaterials which can be characterized using the precise tools of molecular (electro)chemistry. HER mechanisms involve two proton transfer (PT) steps in the catalytic cycle. For HER catalyzed by [Co 11 C 2 (CO) 23 ] 3− ( 1 3− ), cyclic voltammetry measurements were used to determine the rate for PT1 as k PT1 =3×10 8 M −1 s −1 , whereas the rate for PT2 is k PT2 =3.7×10 3 M −1 s −1 . The fast, diffusion‐limited rate for PT1 is consistent with a previous report describing [Co 13 C 2 (CO) 24 ] 4− ( 2 4− ), with PT=2.9×10 9 M −1 s −1 . In both cases rate enhancement in PT1 is promoted by the many Co−Co bonds on the surface of the MCC that serve as PT sites: a statistical enhancement of rate akin to the effects of proton relays. In contrast, k PT2 varies and is five orders of magnitude slower for 1 2− compared with 2 4− . Thus, MCC's and nanomaterials offer an opportunity to enhance the rate for PT1 while maintaining thermochemical or kinetic control of PT2.

Pattanayak, Santanu↗
NASA NTRS1999

Unsteady Diffusion Flames: Ignition, Travel, and Burnout (SUBCORE Project: Simplified Unsteady Burning of Contained Reactants)

An experimental apparatus for the examination of a planar, virtually strain-rate-free diffusion flame in microgravity has been designed and fabricated. Such a diffusion flame is characterized by relatively large spatial scale and high symmetry (to facilitate probing), and by relatively long fluid-residence time (to facilitate investigation of rates associated with sooting phenomena). Within the squat rectangular apparatus, with impervious, noncatalytic isothermal walls of stainless steel, a thin metallic splitter plate subdivides the contents into half-volumes. One half-volume initially contains fuel vapor diluted with an inert gas, and the other, oxidizer diluted with another inert gas-so that the two domains have equal pressure, density, and temperature. As the separator is removed, by translation in its own plane, through a tightly fitting slit in one side wall, a line ignitor in the opposite side wall initiates a triple-flame propagation across the narrow layer of combustible mixture formed near midheight in the chamber. The planar diffusion flame so emplaced is quickly disrupted in earth gravity. In microgravity, the planar flame persists, and travels ultimately into the half-volume containing the stoichiometrically deficient reactant; the flame eventually becomes extinguished owing to reactant depletion and heat loss to the walls.

Fendell, Francis↗
NASA NTRS1985

Voyager observations of ion phase space densities in the Jovian magnetosphere

Data from the Voyager low-energy charged particle experiment (LECP) were used to calculate ion phase space densities in Jupiter's magnetosphere. The calculation of F at constant mu and J(2) requires the determination of particle fluxes at specific pitch angles and energies. It is shown that the greatest uncertainties in the determination of F from LECP data arise from the fits to the measured pitch angle distributions and differential energy spectra. An estimate is provided of this uncertainty and of others arising from model radial diffusion coefficients and magnetic fields. The general nature of the curves is consistent with inward diffusion of these energetic ions from the outer magnetosphere combined with losses near but starting beyond the orbit of Io. These losses are not consistent with simple satellite sweeping by Io alone and are probably due to an Io-torus wave-particle interaction. The lifetime against loss deduced from the data is approximately 20,000 s near Io and is a value consistent with strong diffusion losses. The measured ion loss rate declines much more rapidly than the strong diffusion loss rate as L increases from 7 to 9, suggesting that the loss rate is well below the strong-diffusion rate beyond 7 Jupiter radii for ions observed by the LECP.

Paonessa, M.↗
NASA NTRS1979

Performance of a vortex-controlled diffuser in an annular swirl-can combustor at inlet Mach numbers up to 0.53

A short, annular dump diffuser with suction stabilized vortices in the region of abrupt area change was tested with a full scale, annular swirl can combustor. The prediffuser area ratio was 1.4. Performance data were obtained for both isothermal and burning conditions at inlet temperatures of 589 to 895 K and pressures of 0.5 to 1.0 MPa for a range of diffuser inlet Mach numbers from 0.25 to 0.53. Suction rates were 0 to 20 percent of the total diffuser mass flow rate. Diffuser effectiveness increased from 47 percent without suction to approximately 80 percent for a total suction rate of 14 percent. Combustor total pressure loss for the same total suction rate was reduced from 6.8 percent without suction to 4.0 percent at an inlet Mach number of 0.40.

Smith, J. M.↗
NASA NTRS1980

Time dependent plasma injection by Io

A two parameter model of time-dependent, flux-tube interchange diffusion is fit to the Voyager 1 plasma data obtained in the Io plasma disk. The interpretation of the parameters required to achieve the fit is that plasma injection increased suddenly and substantially (by more than an order of magnitude) at some time prior to the arrival of Voyager 1 (between 1 and 100 days prior). The injection rate was about 2 x 10 to the (29 plus or minus 1) power ion/sec. At this rate, the centrifugally driven interchange instability dominated outward diffusion, causing the outward diffusion rate to be about a factor of 50 greater than the inward diffusion rate. The material diffusing inward had time to cool by radiation, possibly accounting for the observed temperature drop inside the orbit of Io.

Richardson, J. D.↗
DOE OSTI2024

Modeling the Contribution of Precipitation Loss to a Radiation Belt Electron Dropout Observed by Van Allen Probes

A drift-diffusion model is used to simulate the low-altitude electron distribution, accounting for azimuthal drift, pitch angle diffusion, and atmospheric backscattering effects during a rapid electron dropout event on 21st August 2013, at L = 4.5. Additional external loss effects are introduced during times when the low-altitude electron distribution cannot be reproduced by diffusion alone. Here, the model utilizes low-altitude electron count rate data from five POES/MetOp satellites to quantify pitch angle diffusion rates. Low-altitude data provides critical constraint on the model because it includes the drift loss cone region where the electron distribution in longitude is highly dependent on the balance between azimuthal drift and pitch angle diffusion. Furthermore, a newly derived angular response function for the detectors onboard POES/MetOp is employed to accurately incorporate the bounce loss cone measurements, which have been previously contaminated by electrons from outside the nominal field-of-view. While constrained by low-altitude data, the model also shows reasonable agreement with high-altitude data. Pitch angle diffusion rates during the event are quantified and are faster at lower energies. Precipitation is determined to account for all of the total loss observed for 450 keV electrons, 88% for 600 keV and 38% for 900 keV. Predictions made in the MeV range are deemed unreliable as the integral energy channels E3 and P6 fail to provide the necessary constraint at relativistic energies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Calculated diffusion coefficients and the growth rate of olivine in a basalt magma

Concentration gradients in glass adjacent to skeletal olivines in a basalt have been examined by electron probe. The glass is depleted in Mg, Fe, and Cr and enriched in Si, Al, Na, and Ca relative to that far from olivine. Ionic diffusion coefficients for the glass compositions are calculated from temperature, ionic radius and melt viscosity, using the Stokes-Einstein relation. At 1170 C, the diffusion coefficient of Mg(2+) ions in the basalt is 4.5 billionths sq cm per sec. Comparison with measured diffusion coefficients in a mugearite suggests this value may be 16 times too small. The concentration gradient data and the diffusion coefficients are used to calculate instantaneous olivine growth rates. Growth necessarily preceded emplacement such that the composition of the crystals plus the enclosing glass need not be that of a melt. The computed olivine growth rates are compatible with the rate of crystallization deduced for the Skaegaard intrusion.

Donaldson, C. H.↗
DOE OSTI2020

Fast Proton Transfer and Hydrogen Evolution Reactivity Mediated by [Co 13 C 2 (CO) 24 ] 4–

A common approach to speeding up proton transfer (PT) by molecular catalysts is manipulation of the secondary coordina-tion sphere with proton relays and these enhance overall reaction rates by orders of magnitude. In contrast, heterogenous electrocatalysts have band structures that promote facile PT concerted with electron transfer (ET), known as the Volmer mechanism. Here in this paper, we show that [Co 13 C 2 (CO) 24 ] 4– , containing multiple Co-Co bonds to statistically enhance observed rates of PT, promotes PT on the order of 2.3 × 10 9 M -1 s -1 which suggests a diffusion-limited rate. The fast ET and PT chemistry is at-tributed to the delocalized electronic structure of [Co 13 C 2 (CO) 24 ] 4– . Electrochemical characterization of [Co 13 C 2 (CO) 24 ] 4– in the presence and absence of protons reveals ET kinetics and diffusion behavior similar to other small clusters such as nano-materials and fullerenes.

08 HYDROGEN↗
NASA NTRS1937

Effect of Nozzle Design on Fuel Spray and Flame Formation in a High-Speed Compression-Ignition Engine

Fuel was injected from different type of injection nozzles into the combustion chamber of the NACA combustion apparatus, operated as a compression-ignition engine. High speed motion pictures were taken of the fuel sprays and combustion. Single-orifice nozzles of 0.008, 0.020, and 0.040 inch diameter, and multiorifice nozzles having 2, 6, and 16 orifices were tested. Nozzles having impinging jets and slit orifices were also included. The photographs indicate that the rate of vapor diffusion from the spray is comparatively slow and that this slow rate of diffusion for combustion chambers with little or no air flow prevents the compression-ignition engine from giving the high performance inherent in the high compression ratios. The sprays from the multiorifice nozzles destroyed the air movement to a greater extent than did those from single orifice nozzles. It is concluded that high performance cannot be realized until the methods of distributing the fuel are improved by means of the injection-nozzle design, air flow, or both.

Rothrock, A M↗
DOE OSTI2020

Triplet Excitons in Pentacene Are Intrinsically Difficult to Dissociate via Charge Transfer

Singlet fission (SF) has the potential to bypass the Shockley–Queisser limit for solar cell efficiency through the production of two electron–hole pairs per photon. However, in polycrystalline pentacene this goal is hindered by slow charge transfer from triplets (=10 7 s –1 ) after SF. In this paper we demonstrate that slow charge transfer is an intrinsic property of triplet states in this material and most likely not connected with the triplet pair states that may result from singlet fission. We compare two perylene diimide/pentacene charge transfer systems that differ only by triplet generation mechanism: SF versus intersystem crossing (ISC), sensitized by using a soluble lead phthalocyanine derivative. We use time-resolved microwave conductivity (TRMC) to measure the charge yield in each system and transient absorption (TA) to follow the triplet population dynamics. These experiments are described by a single global kinetic model, with most of its parameters fixed via control experiments. While we observe modest differences in the charge-transfer rate constants between each sample, 4–10× as a function of triplet generation mechanism, all samples remain far below the predicted diffusion-limited rate constant of 10 7 –10 8 s –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗