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NASA NTRS2019

Verification of Unstructured Grid Adaptation Components

Adaptive unstructured grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Recent progress has matured a number of independent implementations of flow solvers, error estimation methods, and anisotropic grid adaptation mechanics. Known differences and previously unknown differences in grid adaptation components and their integrated processes are identified here for study. Unstructured grid adaptation tools are verified using analytic functions and the Code Comparison Principle. Three analytic functions with different smoothness properties are adapted to show the impact of smoothness on implementation differences. A scalar advection-diffusion problem with an analytic solution that models a boundary layer is adapted to test individual grid adaptation components. Laminar flow over a delta wing and turbulent flow over an ONERA M6 wing are verified with multiple, independent grid adaptation procedures to show consistent convergence to fine-grid forces and a moment. The scalar problems illustrate known differences in a grid adaptation component implementation and a previously unknown interaction between components. The wing adaptation cases in the current study document a clear improvement to existing grid adaptation procedures. The stage is set for the infusion of verified grid adaptation into production fluid flow simulations.

Park, Michael A.↗

NASA NTRS2019

Verification of Unstructured Grid Adaptation Components

Adaptive unstructured grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Recent progress has matured a number of independent implementations of flow solvers, error estimation methods, and anisotropic grid adaptation mechanics. Known differences and previously unknown differences in grid adaptation components and their integrated processes are identified here for study. Unstructured grid adaptation tools are verified using analytic functions and the Code Comparison Principle. Three analytic functions with different smoothness properties are adapted to show the impact of smoothness on implementation differences. A scalar advection-diffusion problem with an analytic solution that models a boundary layer is adapted to test individual grid adaptation components. The scalar problems illustrate known differences in a grid adaptation component implementation and a previously unknown interaction between components. Laminar flow over a delta wing is verified with multiple, independent grid adaptation procedures to show consistent convergence to fine-grid forces and pitching moment.

Park, Michael A.↗

NASA NTRS2001

First Protein Crystallization Experiments on The International Space Station: Sweet Success in Space With Thaumatin

We determined the room temperature 1.2 A structure of thaumatin using a crystal grown in the first protein crystallization experiment conducted aboard the International Space Station (ISS). The crystals were grown in the Enhanced Gaseous Nitrogen Dewar (EGN) developed by Alexander McPherson and co-workers. EGN transports frozen solutions contained in tygon tubing in a liquid nitrogen Dewar to ISS where the tubes then thaw. Batch, free interface diffusion (FID), or vapor diffusion crystallization occurs after thawing. EGN was flown to the ISS on STS-106 on September 8, 2000. This was a "risk mitigation" flight that tested EGN performance and the process of conducting experiments on ISS. We focused on how to map a hanging drop crystallization recipe to the EGN FID method. Thaumatin was chosen as the test system. Three series of crystallization recipes were set-up. Each series tested different volume ratios of protein-rich solution to precipitant-rich solution. The series differed from each other by fixing either the protein concentration or the amount of protein in the solutions. Upon return of the samples to Earth on October 24 by STS-92, bubbles that spanned the diameter of the tubing were observed in all tubes. Such bubbles interrupt liquid-liquid diffusion and force vapor diffusion equilibration to occur instead. Nonetheless, crystals grew in 9 of 30 tubes. Many large crystals were grown, the largest being 2.0 x 1.1 x 1.0 cubic mm. The largest crystal was used to collect data at room temperature on beamline 7-1 of the Stanford Synchrotron Radiation Source to a maximum resolution of 1.2 A. The structure was refined anisotropically using SHELX with a data to parameter ratio of 4.5 to give an R(sub factor) of 15.8% (R(sub free) = 18.2%) for ail reflections without generated hydrogens. This refinement is proceeding. Comparisons of this 1.2 A microgravity structure to previous reports of the thaumatin structure at 1.75 A and to ground control crystals will be presented.

Kundrot, Craig E.↗

NASA NTRS1981

Analytical description of charged particles transport along arbitrary guiding-field configurations

A new description of focused transport was developed which is valid for arbitrary spatial dependences of both the scattering mean free path and the focusing length. In particular, it describes the supercoherent transition from the coherent modes that occurs when focusing is strong compared to scattering to the diffusive mode that occurs when focusing is weak. Because it specifies the pitch angle distribution in terms of relatively simple functions, the new formulation facilitates not only the detailed interpretation of solar particle events, but also the qualitative understanding of focused transport. In the steady state, it predicts that the angular distribution consists of a highly collimated 'strahl' which is superimposed on an anisotropic 'halo'. This picture provides new insight into observed configurations of steady-state particle fluxes.

Earl, J. A.↗

NASA NTRS2001

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Svizhenko, Alexei↗

NASA NTRS1986

An updated theory of the polar wind

The 'classical' polar wind is an ambipolar outflow of thermal plasma from the terrestrial ionosphere at high latitudes. As the plasma escapes along diverging geomagnetic flux tubes, it undergoes four major transitions, including a transition from chemical to diffusion dominance, a transition from subsonic to supersonic flow, a transition from collision-dominated to collisionless regimes, and a transition from a heavy to a light ion. A further complication arises because of horizontal convection of the flux tubes owing to magnetospheric electric fields. Recent modelling predictions indicate that the polar wind has the following characteristics: (1) the ion and electron distributions are anisotropic and asymmetric in the collisionless regime; (2) elevated electron temperatures act to produce significant escape fluxes of suprathermal O(+) ions; (3) the interaction of the hot magnetospheric and cold ionospheric electron population leads to a localized (double layer) electric field which accelerates the polar wind ions; (4) a time-dependent expansion produces suprathermal ions; and (5) large perturbations lead to the formation of forward and reverse shocks. These and other results are reviewed.

Schunk, R. W.↗

NASA NTRS1990

Pitch angle and velocity diffusions of newborn ions by turbulence in the solar wind

The temporal evolution of the distribution function of newborn ions under the influence of intrinsic low-frequency solar wind turbulences is studied. In particular, an initial ring-beam distribution of newborn ions under the influence of hydromagnetic waves is considered. A simplified treatment of the resonance broadening effect is given, and its role in the pickup process is discussed. Two different configurations of wave polarization amd direction of propagation are considered. The conditions that lead either to the formation of anisotropic shells as a long-duration transient state or to rapid isotropization of the ion pitch angle distribution are discussed, as are the conditions which lead to significant acceleration of the ions.

Ziebell, L. F.↗

NASA NTRS1974

Some analytical results for radiative transfer in thick atmospheres

Singular eigenmode expansions are a convenient analytical tool with which to study problems of monochromatic radiative transfer in thick or semi-infinite atmospheres. Some closed-form solutions are presented for anisotropic scattering, with the neglect of polarization effects. A basic ingredient for applications to the semi-infinite medium is Chandrasekhar's H-function, which is best defined through the Wiener-Hopf factorization. The solutions of the Milne and albedo problems are discussed in order that the method of matched asymptotic approximations may be used to describe the solution for a thick atmosphere adjacent to a diffusely reflecting ground. Expressions for the emerging distributions are quoted. A possible extension of the general scheme to problems involving polarization is indicated.

Kuscer, I.↗

NASA NTRS1978

Soft X-ray structure of the Perseus cluster of galaxies

A 0.5-1.5-keV X-ray image of the Perseus cluster of galaxies was obtained with a focusing telescope system aboard a sounding rocket. The source consists of a region of diffuse emission plus a superposed central source in the vicinity of NGC 1275 smaller than 4 arcmin in diameter that accounts for one-quarter of the total intensity within a radius of 25 arcmin. The results for the diffuse source are consistent with the isothermal-hydrostatic picture in which the hot gas has a core radius of 17 arcmin and is approximately symmetric about NGC 1275. Several isothermal-hydrostatic models are considered which relate the size and temperature of the diffuse X-ray source with the core radius of the galaxies and their velocity dispersion. Fixing the velocity dispersion at values measured by Chincarini and Rood (1971) requires the core radius of the galaxies to be 28 + or - 9 arcmin, which is larger than present measurements. Conversely, fixing the core radius of the galaxies at 8 arcmin requires a smaller velocity dispersion or a condition in which the velocity distribution is anisotropic. Upper limits on the intrinsic X-ray absorption of the central source place the bulk of its X-ray emission beyond the nuclear region of NGC 1275.

Gorenstein, P.↗

DOE OSTI2026

Effect of metal encapsulation on bulk superconducting properties of niobium thin films used in qubits

Niobium metal occupies nearly 100% of the volume of a typical 2D transmon device. While the aluminum Josephson junction is of utmost importance, maintaining quantum coherence across the entire device means that pair-breaking in Nb leads, capacitive pads, and readout resonators can be a major source of decoherence. The established contributors are surface oxides and hydroxides, as well as absorbed hydrogen and oxygen. Metal encapsulation of freshly grown surfaces with non-oxidizing metals, preferably without breaking the vacuum, is a successful strategy to mitigate these issues. While the positive effects of encapsulation are undeniable, it is important to understand its impact on the macroscopic behavior of niobium films. We present a comprehensive study of the bulk superconducting properties of Nb thin films encapsulated with gold and palladium/gold, and compare them to those of bare Nb films. Magneto-optical imaging, magnetization, resistivity, and London and Campbell penetration depth measurements reveal significant differences in encapsulated samples. Both sputtered, and epitaxial Au-capped films exhibit the highest residual resistivity ratio and superconducting transition temperature, as well as the lowest upper critical field, London penetration depth, and critical current. These results are in good agreement with the microscopic theory of anisotropic normal and superconducting states of Nb. We conclude that pair-breaking in the bulk of niobium films, driven by disorder throughout the film rather than just at the surface, is a significant source of quantum decoherence in transmons. We also conclude that gold capping not only passivates the surface but also affects the properties of the entire film, significantly reducing the scattering rate due to defects likely induced by surface diffusion if the film is not protected immediately after fabrication.

Datta, Amlan [Ames Lab; Iowa State U.]↗

NASA NTRS1993

Ellipsometric study of ambient-produced overlayer growth rate on YBa2Cu3O(7-x) films

An ellipsometric study of ambient-reaction-produced BaCO3 overlayer growth on laser-ablated YBCO is presented as a function of time. The effects of the anisotropy of YBCO on the ellipsometric data inversion process are discussed, and it is concluded that with certain restrictions on the data acquisition method, the anisotropic substrate can be adequately modeled by its isotropic pseudodielectric function for the purpose of overlayer thickness estimation. It is found that after an initial period of rapid growth attributed to the chemical reaction of the exposed surface bonds, the BaCO3 overlayer growth is linear at 1-2 A per day. This slow growth rate is attributed to the complexity of the BaCO3-forming reaction, together with the need for ambient reactants to diffuse through the overlayer.

Sieg, Robert M.↗

NASA NTRS1999

Chain Dynamics in Magnetorheological Suspensions

Magnetorheological (MR) suspensions are composed of colloidal particles which acquire dipole moments when subjected to an external magnetic field. At sufficient field strengths and concentrations, the dipolar particles rapidly aggregate to form long chains. Subsequent lateral cross-linking of the dipolar chains is responsible for a rapid liquid-to-solid-like rheological transition. The unique, magnetically-activated rheological properties of MR suspensions make them ideal for interfacing mechanical systems to electronic controls. Additionally, the ability to experimentally probe colloidal suspensions interacting through tunable anisotropic potentials is of fundamental interest. Our current experimental work has focused on understanding the fluctuations of dipolar chains. It has been proposed by Halsey and Toor (HT) that the strong Landau-Peierls thermal fluctuations of dipolar chains could be responsible for long-range attractions between chains. Such interactions will govern the long-time relaxation of MR suspensions. We have synthesized monodisperse neutrally buoyant MR suspensions by density matching stabilized ferrofluid emulsion droplets with D2O. This allows us to probe the dynamics of the dipolar chains using light scattering without gravitational, interfacial, and polydispersity effects to resolve the short-wavelength dynamics of the dipolar chains. We used diffusing wave spectroscopy to measure these dynamics. The particle displacements at short times that show an independence to the field strength, but at long times exhibit a constrained, sub-diffusive motion that slows as the dipole strength is increased. The experiments are in good qualitative agreement with Brownian dynamics simulations of dipolar chains. Although there have been several important and detailed studies of the structure and interactions in MR suspensions, there has not been conclusive evidence that supports or contradicts the HT model prediction that long-range interactions exist between fluctuating chains of dipolar particles. Resolving this issue would contribute greatly to the understanding of these interesting and important materials. We have begun to test the predictions of the HT model by both examining the dynamics of individual chains and by measuring the forces between dipolar chains directly to accurately and quantitatively assess the interactions that they experience. To do so, we employ optical trapping techniques and video-microscopy to manipulate and observe our samples on the microscopic level. With these techniques, it is possible to observe chains that are fluctuating freely in three-dimensions, independent of interfacial effects. More importantly, we are able to controllably observe the interactions of two chains at various separations to measure the force-distance profile. The techniques also allow us to study the mechanical properties of individual chains and chain clusters. Our work to this point has focused on reversibly-formed dipolar chains due to field induced dipoles where the combination of this chaining, the dipolar forces, and the hydrodynamic interactions that dictate the rheology of the suspensions. One can envision, however, many situations where optical, electronic, or rheological behavior may be optimized with magneto-responsive anisotropic particles. Chains of polarizable particles may have the best properties as they can coil and flex in the absence of a field and stiffen and orient when a field is applied. We have recently demonstrated a synthesis of stable, permanent paramagnetic chains by both covalently and physically linking paramagnetic colloidal particles. The method employed allows us to create monodisperse chains of controlled length. We observed the stability, field-alignment, and rigidity of this new class of materials. The chains may exhibit unique rheological properties in an applied magnetic field over isotropic suspensions of paramagnetic particles. They are also useful rheological models as bead-spring systems. These chains form the basis for our current experiments with optical traps.

Gast, A. P.↗

NASA NTRS1959

A Numerical Method for Obtaining Monoenergetic Neutron Flux Distributions and Transmissions in Multiple-Region Slabs

This method is investigated for semi-infinite multiple-slab configurations of arbitrary width, composition, and source distribution. Isotropic scattering in the laboratory system is assumed. Isotropic scattering implies that the fraction of neutrons scattered in the i(sup th) volume element or subregion that will make their next collision in the j(sup th) volume element or subregion is the same for all collisions. These so-called "transfer probabilities" between subregions are calculated and used to obtain successive-collision densities from which the flux and transmission probabilities directly follow. For a thick slab with little or no absorption, a successive-collisions technique proves impractical because an unreasonably large number of collisions must be followed in order to obtain the flux. Here the appropriate integral equation is converted into a set of linear simultaneous algebraic equations that are solved for the average total flux in each subregion. When ordinary diffusion theory applies with satisfactory precision in a portion of the multiple-slab configuration, the problem is solved by ordinary diffusion theory, but the flux is plotted only in the region of validity. The angular distribution of neutrons entering the remaining portion is determined from the known diffusion flux and the remaining region is solved by higher order theory. Several procedures for applying the numerical method are presented and discussed. To illustrate the calculational procedure, a symmetrical slab ia vacuum is worked by the numerical, Monte Carlo, and P(sub 3) spherical harmonics methods. In addition, an unsymmetrical double-slab problem is solved by the numerical and Monte Carlo methods. The numerical approach proved faster and more accurate in these examples. Adaptation of the method to anisotropic scattering in slabs is indicated, although no example is included in this paper.

Schneider, Harold↗

NASA NTRS1976

Relativistic electrons and whistlers in Jupiter's magnetosphere

The path-integrated gain of parallel propagating whistlers driven unstable by an anisotropic distribution of relativistic electrons in the stable trapping region of Jupiter's inner magnetosphere was computed. The requirement that a gain of 3 e-foldings of power balance the power lost by imperfect reflection along the flux tube sets a stably-trapped flux of electrons which is close to the non-relativistic result. Comparison with measurements shows that observed fluxes are near the stably-trapped limit, which suggests that whistler wave intensities may be high enough to cause significant diffusion of electrons accounting for the observed reduction of phase space densities. A crude estimate of the wave intensity necessary to diffuse electrons on a radial diffusion time scale yields a lower limit for the magnetic field fluctuation intensity.

Barbosa, D. D.↗

DOE OSTI2026

Electromagnetic Radiation from Cosmic-Ray Scatterings on Relic Neutrinos

Cosmic-ray scatterings on the cosmic neutrino background induce a flux of gamma-rays and X-rays from boosted meson decays and charged lepton processes. Here we present the first estimate of this flux and its cumulative cosmological contribution. Confronting expectations with Fermi-LAT diffuse gamma-ray data, we find a limit on the cosmic neutrino background overdensity at the level of $η\lesssim 2 \times 10^{4}$ for a lightest neutrino mass of $m_ν\gtrsim0.1$ eV, orders of magnitude stronger than current direct laboratory probes, and comparable to constraints on the cosmic neutrino background obtained with IceCube. We further show that X-ray synchrotron emission from cascade electron-positron pairs in intergalactic magnetic fields provides a complementary, albeit weaker, constraint. We discuss how anisotropic signatures and future gamma-ray data from CTA could further improve bounds on the relic neutrino overdensity, approaching in sensitivity the $Λ$CDM expected density.

Herrera, Gonzalo [MIT, MKI; Harvard U.] (ORCID:000↗

DOE OSTI2026

Understanding Fundamental Mechanisms Behind Anomalous Segregation Behavior at Grain Boundaries during Diffusional Creep

Recent experimental studies in a nickel (Ni)-rhenium (Re) alloy demonstrated anisotropic elemental segregation around grain boundaries (GBs) while under tensile strain. Some GBs showed Re enrichment, while others showed Re depletion. We hypothesize that differing vacancy fluxes to GBs, caused by the anisotropic elastic stresses generated within the polycrystal, results in anisotropic creep-induced segregation (CIS) and grain growth. Using molecular dynamics simulations, we developed a mechanistic understanding of CIS and determined the contribution of elastic stresses and grain growth in Ni-Re alloys. We find that the stress state of the GB significantly changes the segregation energy profile for Re atoms, leading to significant Re redistribution. Further, as the GB migrates, the segregation/desegregation tendency of Re leads to bands of Re enrichment/depletion. Our results have important consequences for the quantitative predictions of diffusion creep and for the design of high-temperature creep-resistant Ni alloys.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

Enhancing sorption kinetics by oriented and single crystalline array-structured ZSM-5 film on monoliths

Abstract To enhance the reaction kinetics without sacrificing activity in porous materials, one potential solution is to utilize the anisotropic distribution of pores and channels besides enriching active centers at the reactive surfaces. Herein, by designing a unique distribution of oriented pores and single crystalline array structures in the presence of abundant acid sites as demonstrated in the ZSM-5 nanorod arrays grown on monoliths, both enhanced dynamics and improved capacity are exhibited simultaneously in propene capture at low temperature within a short duration. Meanwhile, the ZSM-5 array also helps mitigate the long-chain HCs and coking formation due to the enhanced diffusion of reactants in and reaction products out of the array structures. Further integrating the ZSM-5 array with Co 3 O 4 nanoarray enables comprehensive propene removal throughout a wider temperature range. The array structured film design could offer energy-efficient solutions to overcome both sorption and reaction kinetic restrictions in various solid porous materials for various energy and chemical transformation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Tidal heating and mass loss in neutron star binaries - Implications for gamma-ray burst models

A neutron star in a close binary orbit around another neutron star (or stellar-mass black hole) spirals inward owing to gravitational radiation. We discuss the effects of tidal dissipation during this process. Tidal energy dissipated in the neutron star's core escapes mainly as neutrinos, but heating of the crust, and outward diffusion of photons, blows off the outer layers of the star. This photon-driven mass loss precedes the final coalescence. The presence of this eject material impedes the escape of gamma-rays created via neutrino interactions. If an e(+) - e(-) fireball, created in the late stages of coalescence, were loaded with (or surrounded by) material with the mean column density of the ejecta, it could not be an efficient source of gamma-rays. Models for cosmologically distant gamma-rays burst that involve neutron stars must therefore be anisotropic, so that the fireball expands preferentially in directions where the column density of previously blown-off material is far below the spherically averaged value which we have calculated. Some possible 'scenarios' along these lines are briefly discussed.

Meszaros, P.↗