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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First-principles equation of state of CHON resin for inertial confinement fusion applications

A wide-range (0 to 1044.0 g/ cm 3 and 0 to 10 9 K) equation-of-state (EOS) table for a CH 1.72 O 0.37 N 0.086 quaternary compound has been constructed based on density-functional theory (DFT) molecular-dynamics (MD) calculations using a combination of Kohn-Sham DFT MD, orbital-free DFT MD, and numerical extrapolation. The first-principles EOS data are compared with predictions of simple models, including the fully ionized ideal gas and the Fermi-degenerate electron gas models, to chart their temperature-density conditions of applicability. The shock Hugoniot, thermodynamic properties, and bulk sound velocities are predicted based on the EOS table and compared to those of C-H compounds. The Hugoniot results show the maximum compression ratio of the C-H-O-N resin is larger than that of CH polystyrene due to the existence of oxygen and nitrogen; while the other properties are similar between CHON and CH. Radiation hydrodynamic simulations have been performed using the table for inertial confinement fusion targets with a CHON ablator and compared with a similar design with CH. Here, the simulations show CHON outperforms CH as the ablator for laser-direct-drive target designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1975

Propagation of acoustic modes in the transitional ionosphere

Continuum theory is unsatisfactory for describing wave propagation in the transitional ionosphere, since the mean free path is of the same order as the characteristic length (i.e., Knudsen number in this region is of the order of unity). Therefore a transition model in which isotropic electrons behave as a fluid while the ions are governed by the kinetic equation modified by ion-electron collision effects is proposed to study acoustic wave propagation in the upper atmosphere in the altitude region from 500 to 2000 km. The results show that the dissipation of acoustic waves by electrons is through the viscous and thermal conduction effects, and the dissipation of acoustic waves by ions is through Landau damping. Comparisons of the characteristics of acoustic mode propagation and wave dissipation mechanisms in the collision-dominated, transitional from collisional to collisionless, and collisionless media are also discussed.

Hung, R. J.↗
NASA NTRS1976

Interpretation of broad-band polarimetry of solar coronal transients - Importance of H-alpha emission

An eruptive prominence and coronal transient was observed in H-alpha, He II 304-A, and coronal white light (3700-7000 A). This event was generically similar to many other coronal transients associated with eruptive prominences in that loops of material propagated outward through the corona. It differed in that some of the prominence material was observed above 1.75 solar radii in both coronal white light and He II. Polarization analysis of the white-light data shows that the observed radiance from the loop-like transient was entirely due to free electron or Thomson scattering, whereas the white-light radiance from the prominence material was dominated by H-alpha emission. By comparing the white-light observations with model calculations, the densities along the loop and limits on the temperature and density of the prominence are obtained. Material observed in both white light and He II is shown to be cool prominence material, whereas analysis indicates that the transient-loop material is hot and coronal in origin. The time sequence of observations leads to the hypothesis that the prominence material is heated as it is ejected from the sun.

Poland, A. I.↗
NASA NTRS1985

Thermodynamic properties of liquid Si and Ge

Thermodynamic properties of liquid Si and Ge are calculated using standard variational techniques, with the hard-sphere system as a reference system. Third-order electron-ion pseudopotential contributions are included nonvariationally and are shown to have little effect on the free energy, although a larger one on the derivatives of the free energy. Two different model pseudopotentials are used and give similar results in good agreement with experiment.

Shih, W.-H.↗
NASA NTRS1998

Knowledge Preservation and Web-tools

We propose a library of "netbooks" as part of a national effort, preserving the wisdom of the early Space Program. NASA is losing its rocket scientists who designed the great systems of the past. Few new systems of similar ambition are being built; much of the expertise that took us to the Moon is evaporating. With retiring NASA designers, we work to preserve something of the expertise of these individuals, developed at great national cost. We show others the tools that make preservation easy and cheap. Retiring engineers and scientists can be coached into speaking (without charge) into recording devices about ideas not widely appreciated but of potential future value. Transcripts of the recordings and the audio itself are combined (cheaply) in netbooks accessible via a standard web-browser (free). Selected netbooks are indexed into a rapidly searchable system, an electronic Library. We recruit support in establishing a standards committee for that Library. The system is to be a model for access by the blind as well as for preservation of important, technical knowledge.

Moreman, Douglas↗
NASA NTRS2013

Current Flow and Pair Creation at Low Altitude in Rotation-Powered Pulsars' Force-Free Magnetospheres: Space Charge Limited Flow

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs.We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/j(sub GJ) < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc(sup 2)/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/j(sub GJ) > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/j(sub GJ) < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current.

Timokhin, A. N.↗
NASA NTRS2015

Quantitative Measurements of CH* Concentration in Normal Gravity and Microgravity Coflow Laminar Diffusion Flames

With the conclusion of the SLICE campaign aboard the ISS in 2012, a large amount of data was made available for the analysis of the effect of microgravity on laminar coflow diffusion flames. Previous work focused on the study of sooty flames in microgravity as well as the ability of numerical models to predict its formation in a simplified buoyancy-free environment. The current work shifts the investigation to soot-free flames, putting an emphasis on the chemiluminescence emission from electronically excited CH (CH*). This radical species is of significant interest in combustion studies: it has been shown that the CH* spatial distribution is indicative of the flame front position and, given the relatively simple diagnostic involved with its measurement, several works have been done trying to understand the ability of CH* chemiluminescence to predict the total and local flame heat release rate. In this work, a subset of the SLICE nitrogen-diluted methane flames has been considered, and the effect of fuel and coflow velocity on CH* concentration is discussed and compared with both normal gravity results and numerical simulations. Experimentally, the spectral characterization of the DSLR color camera used to acquire the flame images allowed the signal collected by the blue channel to be considered representative of the CH* emission centered around 431 nm. Due to the axisymmetric flame structure, an Abel deconvolution of the line-of-sight chemiluminescence was used to obtain the radial intensity profile and, thanks to an absolute light intensity calibration, a quantification of the CH* concentration was possible. Results show that, in microgravity, the maximum flame CH* concentration increases with the coflow velocity, but it is weakly dependent on the fuel velocity; normal gravity flames, if not lifted, tend to follow the same trend, albeit with different peak concentrations. Comparisons with numerical simulations display reasonably good agreement between measured and computed flame lengths and radii, and it is shown that the integrated CH* emission scales proportionally to the computed total heat release rate; the two-dimensional CH* spatial distribution, however, does not appear to be a good marker for the local heat release rate.

microgravity↗
NASA NTRSDate not supplied

Online Small-Sat Knowledge Repositories and Modeling Tools for Risk Reduction and Enhanced Mission Success

Developers of small satellites face the challenges of a short development schedule, incomplete information about parts from vendors, and limited budgets. The situation is complicated by the need to use commercial electronic parts rather than radiation hardened parts to meet performance and budget constraints. Fortunately, a number of organizations are standing up new modeling and data resources that are available for free online. Motivation for sharing models, part data, and lessons learned include shorter development times, increased mission success likelihood, and training the next generation of space professionals. The purpose of this paper is to make these resources and their complementary capabilities known to the small satellite community.

Small Satellites↗
NASA NTRS1982

Effects of large-scale magnetic fields in the Venus ionosphere

Theoretical models of the ionosphere of Venus have been constructed in the past without due consideration of the fact that the ionosphere is sometimes magnetized. This paper examines some differences between the magnetized and unmagnetized dayside Venus ionosphere using the Pioneer Venus Orbiter Langmuir probe and magnetometer data. Particular attention is given to the evaluation of the altitude profiles of the thermal electron heating and comparison of the magnitude of the magnetic force with other forces in the ionosphere. Several examples illustrate how heating profiles are different in the magnetized ionosphere with effective heating below 200 km altitude reduced by orders of magnitude compared to the field-free ionosphere. The force associated with the magnetic field is comparable to other forces in the magnetized ionosphere. The measured plasma density, electron temperature and magnetic field thus suggest that large-scale magnetic fields should be included in future ionosphere models.

Luhmann, J. G.↗
DOE OSTI2020

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

The ability to accurately predict the finite temperature properties and phase diagrams of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties ripe for device applications. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. Here, we take a significant step toward developing such a technique by generalizing our previous, exact fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite temperature physics of periodic hydrogen chains. Our chains’ unit cells consist of 10 hydrogen atoms modeled in a minimal basis, and we sample 5 k-points from the first Brillouin zone to arrive at a supercell consisting of 50 orbitals and 50 electrons. Based upon our calculations of these chains’ many-body energies, free energies, entropies, heat capacities, double and natural occupancies, and charge and spin correlation functions, we outline their metal–insulator and magnetic ordering as a function of both H–H bond distance and temperature. At low temperatures approaching the ground state, we observe both metal–insulator and ferromagnetic–antiferromagnetic crossovers at bond lengths between 0.5 and 0.75 Å. We then demonstrate how this low-temperature ordering evolves into a metallic phase with decreasing magnetic order at higher temperatures. In order to contextualize our results, we compare the features we observe to those previously seen in one-dimensional, half-filled Hubbard models at finite temperature and in ground state hydrogen chains. Interestingly, we identify signatures of the Pomeranchuk effect in hydrogen chains for the first time and show that spin and charge excitations that typically arise at distinct temperatures in the Hubbard model are indistinguishably coupled in these systems. Beyond qualitatively revealing the many-body phase behavior of hydrogen chains in a numerically exact manner without invoking the phaseless approximation, our efforts shed light on the further theoretical developments that will be required to construct the phase diagrams of the more complex transition metal, lanthanide, and actinide solids of longstanding interest to physicists.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Probing free carrier plasmons in doped semiconductors using spatially resolved electron energy loss spectroscopy

We report spatially resolved measurements of free carrier collective excitations in a doped semiconductor. Using ~10 meV resolution electron energy loss spectroscopy (EELS) in an electron microscope with Å spatial resolution, we identify both surface and bulk carrier plasmons at infrared energies in a freestanding film of indium tin oxide (ITO). The interference patterns of long wavelength propagating surface carrier plasmons are revealed using spatially resolved EELS, from which we extract a dispersion relation. We further show that the energies of these plasmons vary near the surfaces and grain boundaries of the film due to band bending. Modeling based on dielectric theory agrees very well with experimental results. Finally, carrier plasmons in amorphous and crystalline ITO films are compared. These results should also be helpful for understanding the free carrier plasmons in other doped semiconductors in nanoscale volumes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Voltammetric Measurement of Rates and Energetics for Surface Methoxylation of Si(100) in Methanol with Dissolved Electron Acceptors Using Si Ultramicroelectrodes

The steady-state voltammetric responses of n-type Si(100) semiconductor ultramicroelectrodes (SUMEs) immersed in air- and water-free methanolic electrolytes have been measured. The response characteristics of these SUMEs in the absence of illumination were modeled and understood through a framework that describes the distribution of the applied potential across the semiconductor/electrolyte contact using four discrete regions: the semiconductor space charge, surface, Helmholtz, and diffuse layers. The latter region was described by the full Gouy–Chapman model. This framework afforded insight on how relevant parameters such as the semiconductor band edge potentials, the reorganization energies for charge transfer, the standard potential of redox species in solution, the density and energy of surface state populations, and the presence of an insulating (tunneling) layer individually and collectively dictate the observable current–potential responses. With this information, the methoxylation of Si surfaces was evaluated by analysis of the change in voltammetric responses during the course of prolonged immersion in methanol. Here, the electrochemical data were consistent with a surface methoxylation mechanism that depended on the standard potential of redox species dissolved in solution. Estimates of the enthalpies of adsorption as well as the potential-dependent rate constant for surface methoxylation were obtained. Collectively, these measurements supported the contention that the rates of Si surface reactions can be systematically tuned by exposure to dissolved outer-sphere electron acceptors. Moreover, the data represent the quantitative utility of voltammetry with SUMEs for the measurement of semiconductor/liquid contacts.

14 SOLAR ENERGY↗
NASA NTRS2011

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

Lawson, John W.↗
DOE OSTI2021

Improved modeling of the solid-to-plasma transition of polystyrene ablator for laser direct-drive inertial confinement fusion hydrocodes

We report that the target performance of laser direct-drive inertial confinement fusion (ICF) can be limited by the development of hydrodynamic instabilities resulting from the nonhomegeneous laser absorption at the target surface, i.e., the laser imprint on the ablator. To understand and describe the formation of these instabilities, the early ablator evolution during the laser irradiation should be considered. In this work, an improved modeling of the solid-to-plasma transition of a polystyrene ablator for laser direct-drive ICF is proposed. This model is devoted to be implemented in hydrocodes dedicated to ICF which generally assume an initial plasma state. The present approach consists of the two-temperature model coupled to the electron, ion and neutral dynamics including the chemical fragmentation of polystyrene. The solid-to-plasma transition is shown to significantly influence the temporal evolution of both free electron density and temperatures, which can lead to different shock formation and propagation compared with an initial plasma state. The influence of the solid-to-plasma transition on the shock dynamics is evidenced by considering the scaling law of the pressure with respect to the laser intensity. The ablator transition is shown to modify the scaling law exponent compared with an initial plasma state.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Interstellar scattering of the Vela pulsar

The frequency dependence of the parameters of interstellar scattering between 837 and 8085 MHz for the Vela pulsar are consistent with thin-screen models of strong scattering. The magnitudes of the parameters indicate an anomalous turbulence along the path when they are compared with results for other pulsars with comparable column densities of free electrons in the line of sight. This anomaly is due presumably to the Gum Nebula. The decorrelation frequency, appropriately defined, is related to the pulse broadening time by 2 pi as predicted theoretically.

Backer, D. C.↗
NASA NTRS1980

Spectrophotometry of Comet West

Postperihelion observations of Comet West (1975n = 1976 VI) have been made with a Fourier transform spectrometer at heliocentric distances from 0.57 to 1.68 AU. Measurements were made of the emission bands of C2, CN, C3, CH, and NH2, as well as the emission lines of Na D and forbidden (O I), and the flux in the continuum in nine different bandpasses. Several ratios of the band strengths of CN have been used to determine the two free parameters in the fluorescence equilibrium model of CN of Danks and Arpigny (1973). From the values of the parameters it is inferred that the vibrational transition probability for the ground electronic state is between 0.025 and 0.075 per sec and that the ratio of oscillator strengths between the (0-0) bands of the violet and red systems is between 25 and 30. When corrected for field-of-view effects, NH2 shows no systematic variation in abundance relative to C2 while CH shows a small increase. The cometary continuum is found to be slightly redder than the solar continuum, consistent with results for other bright, dusty comets. The equivalent width of the Delta u = 0 sequence of C2 shows a marked decrease at r(H) = 1.2 AU.

Ahearn, M. F.↗
NASA NTRS1981

Acceleration of heavy ions on auroral field lines

Results of both a linear and a nonlinear study of oxygen cyclotron waves and the associated oxygen heating are presented. Linear theory predicts that oxygen cyclotron waves will have smaller growth rates than hydrogen cyclotron waves. Results of a simulation study in which the free energy source is an initial drifting electron distribution indicate that oxygen cyclotron waves only grow to small amplitudes, while the hydrogen cyclotron waves achieve larger amplitudes. In an attempt to model more realistically the continuous ionospheric outflow, a simulation model is used, in which the electron velocity distribution is maintained by a constant flow of electrons. This latter model predicts that the oxygen waves grow to amplitudes much larger than the hydrogen waves resulting in the preferential heating of the heavier ions.

Ashour-Abdalla, M.↗
DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗