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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

High-Spatial-Resolution OH PLIF Visualization in a Cavity-Stabilized Ethylene-Air Turbulent Flame

High-spatial-resolution OH planar laser-induced fluorescence was measured for a premixed ethylene-air turbulent flame in an electrically-heated Mach 2 continuous-flow facility (University of Virginia Supersonic Combustion Facility, Configuration E.) The facility comprised a Mach 2 nozzle, an isolator with flush-wall fuel injectors, a combustor with optical access, and an extender. The flame was anchored at a cavity flameholder with a backward-facing step of height 9 mm. The temperature-insensitive Q1(8) transition of OH was excited using laser light of wavelength 283.55 nm. A spatial filter was used to create a laser sheet approximately 25 microns thick based on full-width at half maximum (FWHM). Extension tubes increased the magnification of an intensified camera system, achieving in-plane resolution of 40 microns based on a 50% modulation transfer function (MTF). The facility was tested with total temperature 1200 K, total pressure 300 kPa, local fuel/air equivalence ratios of approximately 0.4, and local Mach number of approximately 0.73 in the combustor. A test case with reduced total temperature and another with reduced equivalence ratio were also tested. PLIF images were acquired along a streamwise plane bisecting the cavity flameholder, from the backward facing step to 120 mm downstream of the step. The smallest observed features in the flow had width of approximately 110 microns. Flame surface density was calculated for OH PLIF images.

Geipel, Clayton M.↗
DOE OSTI2020

Nonlocal correlations in iron pnictides and chalcogenides

Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. Finally, we further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Large-scale effects of supernova remnants on the Galaxy - Generation and maintenance of a hot network of tunnels

It is found that a supernova rate on the order of 1 per 50 years in the gaseous disk of our Galaxy is sufficient to generate and maintain throughout the interstellar medium a mesh of interconnected tunnels containing very low-density gas. This tunnel system would have a density of approximately 0.01 per cu cm, a temperature of about 1,000,000 K, very low magnetic field strength, tunnel radii of about 10 pc, and would occupy roughly half the interstellar volume. Such a tunnel network may already have been observed in soft X-ray emission, in ultraviolet absorption of O VI against background stars, in the seemingly chaotic distribution of local H I, and in the stringy appearance of velocity-correlated large-scale H I features.

Cox, D. P.↗
NASA NTRS1994

Magnetic spectral signatures in the Earth's magnetosheath and plasma depletion layer

Correlations between plasma properties and magnetic fluctuations in the sub-solar magnetosheath downstream of a quasi-perpendicular shock have been found and indicate that mirror and ion cyclotronlike fluctuations correlate with the magnetosheath proper and plasma depletion layer, respectively (Anderson and Fueselier, 1993). We explore the entire range of magnetic spectral signatures observed from the Active Magnetospheric Particle Tracer Explorers/Charge Composition Explorer (AMPTE/CCE)spacecraft in the magnetosheath downstream of a quasi-perpendicular shock. The magnetic spectral signatures typically progress from predominantly compressional fluctuations,delta B(sub parallel)/delta B perpendicular to approximately 3, with F/F (sub p) less than 0.2 (F and F (sub p) are the wave frequency and proton gyrofrequency, respectively) to predominantly transverse fluctuations, delta B(sub parallel)/delta B perpendicular to approximately 0.3, extending up to F(sub p). The compressional fluctuations are characterized by anticorrelation between the field magnitude and electron density, n(sub e), and by a small compressibility, C(sub e) identically equal to (delta n(sub e)/n(sub e)) (exp 2) (B/delta B(sub parallel)) (exp 2) approximately 0.13, indicative of mirror waves. The spectral characteristics of the transverse fluctuations are in agreement with predictions of linear Vlasov theory for the H(+) and He(2+) cyclotron modes. The power spectra and local plasma parameters are found to vary in concert: mirror waves occur for beta(s ub parallel p) (beta (sub parallel p) identically = 2 mu(sub zero) n(sub p) kT (sub parallel p) / B(exp 2) approximately = 2, A(sub p) indentically = T(sub perpendicular to p)/T(sub parallel p) - 1 approximately = 0.4, whereas cyclotron waves occur for beta (sub parallel p) approximately = 0.2 and A(sub p) approximately = 2. The transition from mirror to cyclotron modes is predicted by linear theory. The spectral characteristics overlap for intermediate plasma parameters. The plasma observations are described by A(sub p) = 0.85 beta(sub parallel P) (exp - 0.48) with a log regression coefficient of -0.74. This inverse A(sub p) - beta(sub parallel p) correlation corresponds closely to the isocontours of maximum ion anisotropy instability growth, gamma (sub m)/omega(sub p) = 0.01, for the mirror and cyclotron modes. The agreement of observed properties and predictions of local theory suggests that the spectral signatures reflect the local plasma environment and that the anisotropy instabilities regulate A(sub p). We suggest that the spectral characteristics may provide a useful basis for ordering observations in the magnetosheath and that the A(sub p) - beta(sub parallel p) inverse correlation may be used as a beta-dependent upper limit on the proton anisotropy to represent kinetic effects.

Anderson, Brian J.↗
DOE OSTI2020

Revisiting Competing Paths in Electrochemical CO 2 Reduction on Copper via Embedded Correlated Wavefunction Theory

We re-evaluate two key steps in the mechanism of CO 2 reduction on copper at a higher level of theory capable of correcting inherent errors in density functional theory (DFT) approximations, namely, embedded correlated wavefunction (ECW) theory. Here, we consider the CO reduction step on Cu(111), which is critical to understanding reaction selectivity. Here, we optimize embedding potentials at the periodic plane-wave DFT level using density functional embedding theory (DFET). All possible adsorption sites (adsites) for each adsorbate then are screened with ECW theory at the catalytically active site to refine the local electronic structure. Unsurprisingly, DFT and ECW theory predict different adsite preferences, largely because of DFT’s inability to properly situate the CO 2π* level. Differing preferred adsites suggest that different reaction pathways could emerge from DFT versus ECW theory. Starting from these preferred ECW theory adsites, we then obtain reaction pathways at the plane-wave DFT level using the climbing-image nudged elastic band method to determine minimum energy paths. Thereafter, we perform ECW calculations at the catalytically active site to correct the energetics at each interpolated structure (image) along the reaction pathways. Via this approach, we confirm that the first step in CO reduction via hydrogen transfer on Cu(111) is to form hydroxymethylidyne (*COH) instead of formyl (*CHO). Although the prediction to preferentially form *COH is consistent with that of DFT, the two theories predict quite different structural and mechanistic behaviors, suggesting that verification is needed for other parts of the mechanism of CO 2 reduction, which is the subject of ongoing work.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
NASA NTRS1983

Flare loop radiative hydrodynamics. III - Nonlocal radiative transfer effects

The study has three goals. The first is to demonstrate that processes exist whose intrinsic nonlocal nature cannot be represented by local approximations. The second is to elucidate the physical nature and origins of these nonlocal processes. The third is to suggest that the methods and results described here may prove useful in constructing semiempirical models of the chromosphere by means more efficient than trial and error. Matrices are computed that describe the effect of a temperature perturbation at an arbitrary point in the loop on density, hydrogen ionized fraction, total radiative loss rate, and radiative loss rate of selected hydrogen lines and continua at all other points. It is found that the dominant nonlocal radiative transfer effects can be separated into flux divergence coefficient effects and upper level population effects. The former are most important when the perturbation takes place in a region of significant opacity. Upper level population effects arise in both optically thick and thin regions in response to nonlocal density, ionization, and interlocking effects.

Canfield, R. C.↗
NASA NTRS1995

Outburst of Jupiter's synchrotron radiation after the impact of comet Shoemaker-Levy 9

Jupiter's nonthermal microwave emission, as measured by a global network of 11 radio telescopes, increased dramatically during the Shoemaker-Levy 9 impacts. The increase was wavelength-dependent, varying from approximately 10 percent at 70 to 90 centimeters to approximately 45 percent at 6 and 36 centimeters. The radio spectrum hardened (flattened toward shorter wavelengths) considerably during the week of impacts and continued to harden afterward. After the week of cometary impacts, the flux density began to subside at all wavelengths and was still declining 3 months later. Very Large Array and Australia Telescope images of the brightness distribution showed the enhancement to be localized in longitude and concentrated near the magnetic equator. The evidence therefore suggests that the increase in flux density was caused by a change in the resident particle population, for example, through an energization or spatial redistribution of the emitting particles.

Jupiter↗
DOE OSTI2022

Local analysis of fast magnetic reconnection

Fast magnetic reconnection is defined by the topology of the magnetic field lines changing on a timescale that is approximately an order of magnitude longer than the topology-conserving ideal-evolution timescale. Fast reconnection is an intrinsic property of Faraday's law when the evolving magnetic field depends non-trivially on all three spatial coordinates and is commonly observed—even when the effects that allow topology breaking are arbitrarily small. The associated current density need only be enhanced by a factor of approximately ten and flows in thin but broad ribbons along the magnetic field. These results follow from the variation in the separation of neighboring pairs of magnetic field lines, which in an ideal evolution typically increases exponentially with time, and the existence of a spatial scale below which magnetic field lines freely change their identities due to non-ideal effects, such as resistivity. Traditional reconnection theory ignores exponentially large variations and relies on the current density reaching a magnitude that is exponentially larger than is actually required. Here, an analysis of the behavior of magnetic field lines in the neighborhood of an arbitrarily chosen line is used to obtain more precise and rigorous results on intrinsic reconnection. The maximum parallel kinetic energy of collisionless charged particles is shown to have an exponential increase in time during a generic magnetic evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B 98, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), and provides modestly faster simulations. Finally, we discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Cloud fluid models of gas dynamics and star formation in galaxies

The large dynamic range of star formation in galaxies, and the apparently complex environmental influences involved in triggering or suppressing star formation, challenges the understanding. The key to this understanding may be the detailed study of simple physical models for the dominant nonlinear interactions in interstellar cloud systems. One such model is described, a generalized Oort model cloud fluid, and two simple applications of it are explored. The first of these is the relaxation of an isolated volume of cloud fluid following a disturbance. Though very idealized, this closed box study suggests a physical mechanism for starbursts, which is based on the approximate commensurability of massive cloud lifetimes and cloud collisional growth times. The second application is to the modeling of colliding ring galaxies. In this case, the driving processes operating on a dynamical timescale interact with the local cloud processes operating on the above timescale. The results is a variety of interesting nonequilibrium behaviors, including spatial variations of star formation that do not depend monotonically on gas density.

Struck-Marcell, Curtis↗
NASA NTRS1994

Thin current sheets in the magnetotail during substorms: CDAW 6 revisited

The global magnetic field configuration during the growth phase of the Coordinated Data Analysis Workshop (CDAW) 6 substorm (March 22, 1979, 1054 UT) is modeled using data from two suitably located spacecraft and temporally evolving variations of the Tsyganenko magnetic field model. These results are compared with a local calculation of the current sheet location and thickness carried out by McPherron et al. (1987) and Sanny et al. (this issue). Both models suggest that during the growth phase the current sheet rotated away from its nominal location, and simultaneously thinned strongly. The locations and thickness obtained from the two models are in good agreement. The global model suggests that the peak current density is approximately 120 nA/sq m and that the cross-tail current almost doubled its intensity during this very strong growth phase. The global model predicts a field configuration that is sufficiently stretched to scatter thermal electrons, which may be conducive to the onset of ion tearing in the tail. The electron plasma data further support this scenario, as the anisotropy present in the low-energy electrons disappears close to the substorm onset. The electron contribution to the intensifying current in this case is of the order of 10% before the isotropization of the distribution.

Pulkkinen, T. I.↗
NASA NTRS1995

Solar wind/local interstellar medium interaction including charge exchange with neural hydrogen

We present results from a hydrodynamic model of the interaction of the solar wind with the local interstellar medium (LISM), self-consistently taking into account the effects of charge exchange between the plasma component and the interstellar neutrals. The simulation is fully time dependent, and is carried out in two or three dimensions, depending on whether the helio-latitudinal dependence of the solar wind speed and number density (both giving rise to three dimensional effects) are included. As a first approximation it is assumed that the neutral component of the flow can be described by a single, isotropic fluid. Clearly, this is not the actual situation, since charge exchange with the supersonic solar wind plasma in the region of the nose results in a 'second' neutral fluid propagating in the opposite direction as that of the LISM neutrals.

Pauls, H. Louis↗
NASA NTRS1995

Time-Dependent Photodissociation Regions

We present theoretical models of the time-dependent thermal and chemical structure of molecular gas suddenly exposed to far-ultraviolet (FUV) (6 eV less than hv less than 13.6 eV) radiation fields and the consequent time- dependent infrared emission of the gas. We focus on the response of molecular hydrogen for cloud densities ranging from n = 10(exp 3) to 10(exp 6)/cu cm and FUV fluxes G(sub 0) = 10(exp 3)-10(exp 6) times the local FUV interstellar flux. For G(sub 0)/n greater than 10(exp -2) cu cm, the emergent H(sub 2) vibrational line intensities are initially larger than the final equilibrium values. The H(sub 2) lines are excited by FUV fluorescence and by collisional excitation in warm gas. Most of the H(sub 2) intensity is generated at a characteristic hydrogen column density of N approximately 10(exp 21)/sq cm, which corresponds to an FUV optical depth of unity caused by dust opacity. The time dependence of the H(sub 2) intensities arises because the initial abundances of H(sub 2) at these depths is much higher than the equilibrium values, so that H(sub 2) initially competes more effectively with dust in absorbing FUV photons. Considerable column densities of warm (T approximately 1000) K H(sub 2) gas can be produced by the FUV pumping of H(sub 2) vibrational levels followed by collisional de-excitation, which transfers the energy to heat. In dense (n greater than or approximately 10(exp 5)/cu cm) gas exposed to high (G(sub 0) greater than or approximately 10(exp 4)) fluxes, this warm gas produces a 2-1 S(1)/1-0 S(l) H(sub 2) line ratio of approximately 0.1, which mimics the ratio found in shocked gas. In lower density regions, the FUV pumping produces a pure-fluorescent ratio of approximately 0.5. We also present calculations of the time dependence of the atomic hydrogen column densities and of the intensities of 0 I 6300 A, S II 6730 A, Fe II 1.64 microns, and rotational OH and H20 emission. Potential applications include star-forming regions, clouds near active galactic nuclei, and planetary nebulae. We apply our models to five planetary nebulae and conclude that only BD +30deg3639 shows evidence of enhanced H(sub 2) emission due to (high) nonequilibrium H(sub 2) abundances.

Hollenbach, David↗
NASA NTRS2017

The Weak Fe Fluorescence Line and Long-Term X-Ray Evolution of the Compton-Thick Active Galactic Nucleus in NGC7674

We present NuSTAR X-ray observations of the active galactic nucleus (AGN) in NGC7674.The source shows a flat X-ray spectrum, suggesting that it is obscured by Compton-thick gas columns. Based upon long-term flux dimming, previous work suggested the alternate possibility that the source is a recently switched-off AGN with the observed X-rays being the lagged echo from the torus. Our high-quality data show the source to be reflection-dominated in hard X-rays, but with a relatively weak neutral Fe K(alpha) emission line (equivalent width [EW] of approximately 0.4 keV) and a strong Fe XXVI ionized line (EW approximately 0.2 keV).We construct an updated long-term X-ray light curve of NGC7674 and find that the observed 2-10 keV flux has remained constant for the past approximately 20 yr, following a high-flux state probed by Ginga. Light travel time arguments constrain the minimum radius of the reflector to be approximately 3.2 pc under the switched-off AGN scenario, approximately 30 times larger than the expected dust sublimation radius, rendering this possibility unlikely. A patchy Compton-thick AGN (CTAGN) solution is plausible, requiring a minimum line-of-sight column density (N(sub H)) of 3 x 10(exp 24) cm(exp -2) at present, and yields an intrinsic 2-10 keV luminosity of (3-5) x 10(exp 43) erg s(exp -1). Realistic uncertainties span the range of approximately (1-13) x 10(exp 43) erg s1. The source has one of the weakest fluorescence lines amongst bona fide CTAGN, and is potentially a local analogue of bolometrically luminous systems showing complex neutral and ionized Fe emission. It exemplifies the difficulty of identification and proper characterization of distant CTAGN based on the strength of the neutral Fe K line

galaxies: Seyfert –X-rays: individual (NGC 7674)↗
NASA NTRS1979

The latitudinal gradient of nitric oxide in the thermosphere

Theoretical calculations of nitric oxide altitude profiles are made at five different latitudes by using neutral temperatures and composition primarily from the MSIS (mass spectrometer and incoherent scatter) model. The nitric oxide calculated for an altitude of 105 km remains nearly constant with increasing latitude. Observations made by the ultraviolet nitric oxide instrument on the Atmosphere Explorer C satellite show that at low magnetic activity (Ap value of approximately 4), the NO density at 105 km agrees with the theory; however, at moderate levels of activity it increases with latitude. This discrepancy between the theoretical and observed latitudinal gradients of nitric oxide suggests the transport of NO from a high latitude source to lower latitudes. At 200 km the theoretical and observed latitudinal gradients are in reasonable agreement, an indication that the knowledge of the local composition and temperature is sufficient to model nitric oxide at this altitude.

Cravens, T. E.↗
NASA NTRS1992

Hypervelocity impact facility for simulating materials exposure to impact by space debris

The Space Power Institute at Auburn University has constructed an electromagnetically driven particle accelerator for simulating the effects of space debris on the materials for use in advanced spacecraft. The facility consists of a capacitively driven accelerator section, a drift tube and a specimen impact chamber. The drift tube is sufficiently long that all electrical activity has ceased prior to impact in the specimen chamber. The impact chamber is large enough to allow a wide range of specimen geometries, ranging from small coupons to active portions of advanced spacecraft. The electric drive for the accelerator consists of a 67 kJ, 50 k capacitor bank arranged in a low inductance configuration. The bank is discharged through an aluminum armature/plastic ablator plate/projectile load in roughly 1.2 microsec. The evaporation of the ablaitor plate produces an expanding gas slug, mostly H2, traveling at a velocity of some 60 km/sec. Because of the pressure and local density, the expanding gas cloud accelerates projectiles due to plasma drag. To date, we have utilized projectiles consisting of 100 micron SiC, 100 and 400 micron Al2O3, 100 and 145 micron olivines. Since many particles are accelerated in a given experiment, there is a range of velocities for each shot as well as some particle breakup. Advanced diagnostics techniques allow determination of impact coordinates, velocity, and approximate size for as many as 50 individual impacts in a given experiment. We routinely measure velocities in the range 1-15 km/sec. We have used this facility to study a variety of impact generated phenomena on coated surfaces, both paint and plastic, thermal blanket material, solar cell arrays, and optical materials such as glass and quartz lenses. The operating characteristics of the gun, the advanced diagnostic scheme, and the results of studies of crater morphology are described in detail. Projectile residue analysis, as a function of impact velocity for the materials listed above, is also discussed. Wherever possible, these results are compared to those obtained by LDEF investigators and future experiments suggested which could help to explain unique features associated with LDEF impacts.

Rose, M. Frank↗
NASA NTRS1993

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

Miller, Ronald H.↗