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At least 631 records · Page 35

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DOE OSTI2017

Convergence behavior of the random phase approximation renormalized correlation energy

Based on the random phase approximation (RPA), RPA renormalization is a robust many-body perturbation theory that works for molecules and materials because it does not diverge as the Kohn-Sham gap approaches zero. Additionally, RPA renormalization enables the simultaneous calculation of RPA and beyond-RPA correlation energies since the total correlation energy is the sum of a series of independent contributions. The first-order approximation (RPAr1) yields the dominant beyond-RPA contribution to the correlation energy for a given exchange-correlation kernel, but systematically underestimates the total beyond-RPA correction. For both the homogeneous electron gas model and real systems, we demonstrate numerically that RPA renormalization beyond first order converges monotonically to the infinite-order beyond-RPA correlation energy for several model exchange-correlation kernels and that the rate of convergence is principally determined by the choice of the kernel and spin polarization of the ground state. The monotonic convergence is rationalized from an analysis of the RPA renormalized correlation energy corrections, assuming the exchange-correlation kernel and response functions satisfy some reasonable conditions. In this work, for spin-unpolarized atoms, molecules, and bulk solids, we find that RPA renormalization is typically converged to 1 meV error or less by fourth order regardless of the band gap or dimensionality. Most spin-polarized systems converge at a slightly slower rate, with errors on the order of 10 meV at fourth order and typically requiring up to sixth order to reach 1 meV error or less. Slowest to converge, however, open-shell atoms present the most challenging case and require many higher orders to converge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

On the Importance of the Convective Urca Process in 3D Simulations of a Simmering White Dwarf

Type Ia supernovae are bright thermonuclear explosions that are important to numerous areas of astronomy. However, the origins of these events are poorly understood. One proposed setting is that of a near Chandrasekhar mass white dwarf that undergoes runaway carbon burning in the core. During the thousand years leading up to the explosion, the white dwarf undergoes a simmering phase where slow carbon burning heats the core and drives convection. A poorly understood aspect of this phase is the convective Urca process, which links convection with weak nuclear reactions. We use the low Mach number code MAESTROeX to perform full 3D simulations as is required to accurately capture the turbulent convection. We present simulations with and without the A=23 convective Urca process, which have relaxed to a steady state. We characterize the effects of the convective Urca process on the neutrino losses, the nuclear energy generation, and the convective boundary. We find that the size of the convection zone is substantially reduced by the convective Urca process, though convection still extends past the Urca shell. Our findings on the structure of the convective zone and the compositional changes can be used to inform 1D stellar models that track the longer-timescale evolution.

FOS: Physical sciences↗

NASA NTRS1985

An attempt to detect mass loss from Alpha Lyrae with the VLA

The interpretation of the infrared excess from Alpha Lyrae as seen by the Infrared Astronomy Satellite in terms of thermal emission from a circumstellar shell of large particles follows from the recognition that small dust grains would be removed from the vicinity of the star by radiation pressure and Poynting-Robertson drag. However, this explanation is viable only if there is no resupply of small grains via mass loss from Alpha Lyr itself. Radio-continuum observations were used to constrain the stellar mass loss to less than 3.4 x 10 to the -10th solar mass/yr. The observations thus support the conclusion that the infrared excess is due to residual solid matter from the prestellar nebula.

Hollis, J. M.↗

DOE OSTI2017

Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eV to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.

Jordanova, Vania↗

NASA NTRS1982

Fragmentation, protostellar winds, and star formation

Aspects of the current theory of molecular-cloud (MC) evolution and star formation are reviewed, with consideration of recent star and MC observations. The problem of MC collapse is discussed in terms of fragmentation in spherically symmetric collapse, the role of magnetic fields and density fluctuations, anisotropic collapse, and nonlinear interactions between fragments. Protostellar winds are identified as the source of the energy supporting MC against collapse, sweeping shells of mass into MC to produce low-mass stars continuously, and sustaining the production of massive stars once it is triggered by the collision of MCs, as in the spiral density-wave peaks. The clumping and coagulation processes are considered for the case of the MC in Orion. The protostellar-wind mass input required to inhibit systematic MC-core collapse is estimated at 10 to the -6th solar mass/cu pc year.

Silk, J.↗

NASA NTRS1998

Vacuum Plasma Spray (VPS) Forming of Solar Thermal Propulsion Components Using Refractory Metals

The Thermal Spray Laboratory at NASA's Marshall Space Flight Center has developed and demonstrated a fabrication technique using Vacuum Plasma Spray (VPS) to form structural components from a tungsten/rhenium alloy. The components were assembled into an absorption cavity for a fully-functioning, ground test unit of a solar thermal propulsion engine. The VPS process deposits refractory metal onto a graphite mandrel of the desired shape. The mandrel acts as a male mold, forming the required contour and dimensions of the inside surface of the deposit. Tungsten and tungsten/25% rhenium were used in the development and production of several absorber cavity components. These materials were selected for their high temperature (less than 2500 C) strength. Each absorber cavity comprises 3 coaxial shells with two, double-helical flow passages through which the propellant gas flows. This paper describes the processing techniques, design considerations, and process development associated with forming these engine components.

Zimmerman, Frank↗

DOE OSTI2016

Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

Jordanova, Vania↗

DOE OSTI2020

Binderjet Additive Manufacturing for Complex Heat Exchanger Geometries

Concentrated Solar Power (CSP) systems play a role in the worlds development of renewable energy. Mirrors are used to concentrate sunlight that is converted into electricity or other forms of useful energy. CSP impact depends significantly on its overall economics. The U.S. Department of Energy’s (DOE’s) Solar Energy Technology Office (SETO) cost goals for 2030include $0.05/kWh levelized cost of electricity (LCOE) for a baseload plant [1]. The power cycle cost goal is $900/kWe [1]. The envisioned recompression supercritical carbondioxide (sCO2) power cycle includes four heat exchangers, which together are at least ¾ of the total power cycle cost. Meeting the cost target requires reducing the heat exchanger cost. The 260 bar and 588 °C heat exchanger requirements are challenging. Shell and tube heat exchangers can meet the requirements, but the size and cost are prohibitive. State-of-the-art diffusion bonded printed circuit heat exchanger designs are 3 m3 or larger and expensive to manufacture. Additive manufacturing enables novel heat exchanger geometries that can reduce heat exchanger size and mass [2]. Binderjet technology is an additive manufacturing modality. It selectively deposits binder material onto the powder bed to form a solid part one layer at a time. Once applied, the binder is cured, the remaining powder removed, and the part heat treated in steps to remove the binder, sinter the metal powder, and densify the part. The Binderjet printing process is more than 10x faster than the best-known metal additive modality, direct metal laser melting (DMLM), thus enabling 10x the part through-put rate [3]. The high throughput rate results in a low-cost manufacturing process capable of creating complex heat exchanger geometries. This paper introduces a complex heat exchanger geometry and methods of Binderjet processing to fabricate the geometry.

Barua, Ananda↗

DOE OSTI2021

Ligand Locking on Quantum Dot Surfaces via a Mild Reactive Surface Treatment

At the outermost surface of colloidal QDs are organic surface ligands which dynamically bind and release in solution to control the growth kinetics, control the size/shape of the crystals, passivate surface states, and provide colloidal stability through favorable interactions with the solvent. However, the dynamicity comes at the expense of the stability of the QD suspension. Here, we show that ligands can be permanently locked on the QD surface by a thin layer of an inert metal oxide which forms within the ligand shell, over the headgroup. By interrogating the surface chemistry with different spectroscopic methods, we prove the ligand locking on the QD surface. As a result, an exceptional stability of the coated QD inks is achieved in a wide concentration range, even in the presence of chemically competing surface ligands in solution. We anticipate that this critical breakthrough will benefit different areas related to colloidal QDs, spanning from single-particle studies to displays and solar cells and biological applications. Furthermore, the same chemistry could be easily translated to surface treatments of bulk materials and thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

The outer atmosphere of the carbon star TX Piscium

A high-resolution LWP IUE spectrum of the bright N-type carbon star TX Psc demonstrates that the Mg II h and k emission profiles are strongly affected by absorption from Mg II, Mn I, probably Fe I, and possibly from molecules. The indication that the absorbing matter has a column density of not less than 10 to the 20th H atoms or molecules per sq cm is consistent with absorption in a slowly expanding envelope. The integrated Mg II line flux is found to be much greater than in 1981, and the radio CO (J = 1 - 0) line from the circumstellar shell is detected. Results for a column density of not larger than 10 to the 22nd H2 molecules/sq cm, and a radial velocity close to that of the star, are in agreement with those obtained from UV data. Some dust emission from carbon grains is suggested by the far infrared flux distribution, and a mass-loss rate estimation for the star of 10 to the -6th to 10 to the -8th solar masses is obtained.

Eriksson, K.↗

NASA NTRS1994

ROSAT HRI observations of Magellanic Cloud supernova remnants

Analysis of deep ROSAT high resolution imager (HRI) observations of two oxygen-rich supernova remnants (SNR's) in the Magellanic Clouds is described. For N132D, I exploit the limited spectral information provided by the HRI to investigate arcsecond scale spectral variations. I find that there is a region of harder X-ray emission near the southern limb and regions of softer emission near the center and northwestern limb. The remnant is believed to be interacting with a molecular cloud and the harder emission to the south is explained as a result of increased absorption along the line-of-sight there. I argue that the softer emission comes from X-ray emitting material with an enhanced abundance of oxygen. For the second SNR, E0102.2 72.2, the spatial structure is investigated in detail using two-dimensional image fitting techniques. Evidence is found for a ring-like and a spherically symmetric shell-like component both of which were modeled as homogeneous regions. In addition, a significant fraction of the observed flux (approximately 11 percent) must come from a resolved clumped component. A comparison with optical and radio imagery is made to provide a physical basis for the components identified in the X-ray analysis. The mass of X-ray emitting gas in the remnant is estimated and a value of approximately 75 M(solar mass) was determined. The dominant uncertainty on this quantity is the extent of unresolved clumping in the X-ray gas. Such clumping would tend to reduce the mass estimate by f(exp 1/2), where f is the mean volume filling factor of the gas.

Hughes, John P.↗

DOE OSTI2014

LSD1 promotes oxidative metabolism of white adipose tissue

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solar (photovoltaic), solid state lighting, photos↗

NASA NTRS1973

Surface magnetometer experiments - Internal lunar properties

Magnetic fields have been measured on the lunar surface at the Apollo 12, 14, 15, and 16 landing sites. The remanent field values at these sites are respectively 38, 103 (maximum), 3, and 327 gamma (maximum). Simultaneous magnetic field and solar plasma pressure measurements show that the remanent fields at the Apollo 12 and 16 sites are compressed and that the scale size of the Apollo 16 remanent field is 5 less than or equal to L less than 100 km. The global eddy current fields, induced by magnetic step transients in the solar wind, have been analyzed to calculate an electrical conductivity profile. From nightside data it has been found that deeper than 170 km into the moon, the conductivity rises from .0003 mho/m to .01 mho/m at 1000 km depth. Analysis of dayside transient data using a spherically symmetric two-layer model yields a homogeneous conducting core with a radius equal to 0.9 lunar radius and a conductivity of .001 mho/m, surrounded by a nonconducting shell of thickness equal to 0.1 lunar radius.

Dyal, P.↗

NASA NTRS1981

Plasma dynamics in the rapidly rotating magnetosphere of Jupiter

The major Voyager findings concerning the low energy plasma in the Jovian magnetosphere are reviewed. The magnetosphere of Jupiter is unique in the solar system because of its large extent and rapid rotation, and because of the prodigious source of plasma provided by the satellite Io. Io injects 10 to the 29th power AMU/sec of freshly ionized material into the Jovian magnetosphere, producing a plasma dominated by heavy ions which are mostly various ionization states of oxygen and sulfur. This injected material is the source for the Io plasma torus, which is centered at Io's L-shell with a scale height of 1 Jovian radii and a mass of approximately 10 to the 36th power AMU. Ninety percent of the injected plasma diffuses outward, forming the Jovian magnetodisk. Io interacts with the plasma torus via the generation of an Alfven wave which propagates from Io into the ionosphere of Jupiter, carrying an energy flux of approximately 10 to the 12th power watts.

Belcher, J. W.↗

DOE OSTI2017

Rational design of super-alkalis and their role in CO 2 activation

Super-alkalis are clusters of atoms. With ionization potentials smaller than those of the alkali atoms, they are playing an increasing role in chemistry as highlighted by recent applications in solar cells as well as in Li-ion batteries. For the past 40 years superalkalis were designed using inorganic elements with the sp orbital character. Here, we show that a large class of superalkalis composed of only simple metal atoms, transition metal complexes as well as organic molecules can be designed by making use of electron counting rules beyond the octet rule. Examples include Al3+, Mn(B3N3H6)2+, B9C3H12+, and C5NH6+ which obey the jellium shell closure rule, the 18-electron rule, the Wade–Mingos rule, and Hückel's aromatic rule, respectively. We further show that the ability of superalkalis to transfer an electron easily can be used to activate a CO2 molecule by transforming it from a linear to a bent structure. These results, based on density functional theory with generalized gradient approximation for exchange–correlation potential, open the door to a new class of catalysts for CO2 activation.

Zhao, Tianshan↗

NASA NTRS1972

An empirical model of energetic solar proton fluxes with applications to earth orbiting spacecraft

An empirical model for energetic solar proton fluxes is presented. With this model, the effects of such protons on geocentric space missions, to be flown during the next solar active period (1966-1983) and with orbits involving partial magnetospheric shielding, may be estimated. A synoptic background review is given, followed by a detailed discussion of the model's analytic development. Also given are comments on the model's use, errors, uncertainties, and limitations, including sample calculations which demonstrate the application of specific or general project missions. Finally, for circular trajectories, percentage exposure maps are presented, depicting fractional mission times spent outside particular L-shells as functions of orbit altitude and inclination.

Stassinopoulos, E. G.↗

NASA NTRS2012

He II lambda-4686 in Eta Carinae: Collapse of the Wind-Wind Collision Region During Periastron Passage

The periodic spectroscopic events in Eta Carinae are now well established and occur near the periastron passage of two massive stars in a very eccentric orbit. Several mechanisms have been proposed to explain the variations of different spectral features, such as an eclipse by the wind-wind collision boundary, a shell ejection from the primary star or accretion of its wind onto the secondary. All of them have problems explaining all the observed phenomena. To better understand the nature of the cyclic events we performed a dense monitoring of Eta Carinae with 5 Southern telescopes during the 2009 low excitation event, resulting in a set of data of unprecedented quality and sampling. The intrinsic luminosity of the He II lambda-4686 emission line (L approx 310 solar L) just before periastron reveals the presence of a very luminous transient source of extreme UV radiation emitted in the wind-wind collision (WWC) region. Clumps in the primary's wind probably explain the flare-like behavior of both the X-ray and He II lambda-4686 light-curves. After a short-lived minimum, He II lambda-4686 emission rises again to a new maximum, when X-rays are still absent or very weak. We interpret this as a collapse of the WWC onto the "surface" of the secondary star, switching off the hard X-ray source and diminishing the WWC shock cone. The recovery from this state is controlled by the momentum balance between the secondary's wind and the clumps in the primary's wind.

Teodoro, M.↗

DOE OSTI2020

Revealing 3D Morphological and Chemical Evolution Mechanisms of Metals in Molten Salt by Multimodal Microscopy

Growing interest in molten salts as effective high-temperature heat-transfer fluids for sustainable energy systems drives a critical need to fundamentally understand the interactions between metals and molten salts. This work utilizes the multimodal microscopy methods of synchrotron X-ray nanotomography and electron microscopy to investigate the 3D morphological and chemical evolution of two-model systems, pure nickel metal and Ni-20Cr binary alloy, in a representative molten salt (KCl-MgCl2 50–50 mol %, 800 °C). In both systems, unexpected shell-like structures formed because of the presence of more noble tungsten, suggesting a potential route of using Ni–W alloys for enhanced molten-salt corrosion resistance. The binary alloy Ni-20Cr developed a bicontinuous porous structure, reassembling functional porous metals manufactured by dealloying. This work elucidates better mechanistic understanding of corrosion in molten salts, which can contribute to the design of more reliable alloys for molten salt applications including next-generation nuclear and solar power plants and opens the possibility of using molten salts to fabricate functional porous materials.

36 MATERIALS SCIENCE↗