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NASA NTRS1999

Charge and Spin Dynamics of the Hubbard Chains

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Park, Youngho↗

NASA NTRS1972

A parametric study of the complexity of sequential decoders, volume 2

Plots are presented of complexity versus required signal energy per bit/single-sided noise spectral density to obtain an output probability of error per bit of 0.0001 for an ideal coherent PSK demodulation. Transfer function of convolutional codes and techniques of branch and reference phase synchronization are considered.

Huth, G. K.↗

NASA NTRS1977

Collisionless dissociation and isotopic enrichment of SF6 using high-powered CO2 laser radiation

Dissociation of S-32F6 and the resultant isotopic enrichment of S-34F6 using high-powered CO2 laser radiation has been studied with higher experimental sensitivity than previously reported. Enrichment factors have been measured as a function of laser pulse number, wavelength, energy and time duration. A geometry independent dissociation cross section is introduced and measured values are presented. Threshold energy densities, below which no dissociation was observed, were also determined.

Gower, M. C.↗

NASA NTRS1977

High-temperature, high-power-density thermionic energy conversion for space

Theoretic converter outputs and efficiencies indicate the need to consider thermionic energy conversion (TEC) with greater power densities and higher temperatures within reasonable limits for space missions. Converter-output power density, voltage, and efficiency as functions of current density were determined for 1400-to-2000 K emitters with 725-to-1000 K collectors. The results encourage utilization of TEC with hotter-than-1650 K emitters and greater-than-6W sq cm outputs to attain better efficiencies, greater voltages, and higher waste-heat-rejection temperatures for multihundred-kilowatt space-power applications. For example, 1800 K, 30 A sq cm TEC operation for NEP compared with the 1650 K, 5 A/sq cm case should allow much lower radiation weights, substantially fewer and/or smaller emitter heat pipes, significantly reduced reactor and shield-related weights, many fewer converters and associated current-collecting bus bars, less power conditioning, and lower transmission losses. Integration of these effects should yield considerably reduced NEP specific weights.

Morris, J. F.↗

NASA NTRS1981

Prediction of the turbulent wake with second-order closure

A turbulence was envisioned whose energy containing scales would be Gaussian in the absence of inhomogeneity, gravity, etc. An equation was constructed for a function equivalent to the probability density, the second moment of which corresponded to the accepted modeled form of the Reynolds stress equation. The third moment equations obtained from this were simplified by the assumption of weak inhomogeneity. Calculations are presented with this model as well as interpretations of the results.

Taulbee, D. B.↗

NASA NTRS1995

Eight-moment approximation solar wind models

Heat conduction from the corona is important in the solar wind energy budget. Until now all hydrodynamic solar wind models have been using the collisionally dominated gas approximation for the heat conductive flux. Observations of the solar wind show particle distribution functions which deviate significantly from a Maxwellian, and it is clear that the solar wind plasma is far from collisionally dominated. We have developed a numerical model for the solar wind which solves the full equation for the heat conductive flux together with the conservation equations for mass, momentum, and energy. The equations are obtained by taking moments of the Boltzmann equation, using an 8-moment approximation for the distribution function. For low-density solar winds the 8-moment approximation models give results which differ significantly from the results obtained in models assuming the gas to be collisionally dominated. The two models give more or less the same results in high density solar winds.

Olsen, Espen Lyngdal↗

NASA NTRS1996

The Application of DFT to Systems Containing Metal Atoms

The application of density functional theory (DFT) to a series of metal containing systems will be described. The focus will be on the calculation of accurate bond energies, especially metal-ligand successive bond energies. The DFT results will be compared with experiment and other levels of theory. If time permits, metal clusters will also be discussed.

Ricca, Alessandra↗

NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗

NASA NTRS2002

Star formation and the initial mass function

Supersonic turbulence fragments the interstellar medium into dense sheets, filaments, cores and large low density voids, thanks to a complex network of highly radioactive shocks. The turbulence is driven on the large scale predominantly by super novae. While on large scale the magnetic energy is in approximate equipartition with the kinetic energy of the turbulence, on the scale of a few pc the turbulent kinetic energy exceeds the magnetic energy.

supersonic turbulence IMF initial mass function↗

NASA NTRS1989

Direct simulation of compressible turbulence

Several direct simulations of 3-D homogeneous, compressible turbulence are presented with emphasis on the differences with incompressible turbulent simulations. A fully spectral collocation algorithm, periodic in all directions coupled with a 3rd order Runge-Kutta time discretization scheme is sufficient to produce well-resolved flows at Taylor Reynolds numbers below 40 on grids of 128x128x128. A Helmholtz decomposition of velocity is useful to differentiate between the purely compressible effects and those effects solely due to vorticity production. In the context of homogeneous flows, this decomposition in unique. Time-dependent energy and dissipation spectra of the compressible and solenoidal velocity components indicate the presence of localized small scale structures. These structures are strongly a function of the initial conditions. Researchers concentrate on a regime characterized by very small fluctuating Mach numbers Ma (on the order of 0.03) and density and temperature fluctuations much greater than sq Ma. This leads to a state in which more than 70 percent of the kinetic energy is contained in the so-called compressible component of the velocity. Furthermore, these conditions lead to the formation of curved weak shocks (or shocklets) which travel at approximately the sound speed across the physical domain. Various terms in the vorticity and divergence of velocity production equations are plotted versus time to gain some understanding of how small scales are actually formed. Possible links with Burger turbulence are examined. To visualize better the dynamics of the flow, new graphic visualization techniques have been developed. The 3-D structure of the shocks are visualized with the help of volume rendering algorithms developed in-house. A combination of stereographic projection and animation greatly increase the number of visual cues necessary to properly interpret the complex flow.

Zang, T. A.↗

NASA NTRS1987

Regenerative fuel cell study for satellites in GEO orbit

Summarized are the results of a 12-month study to identify high performance regenerative hydrogen-oxygen fuel cell concepts for geosynchronous satellite application. Emphasis was placed on concepts with the potential for high energy density (W-hr/lb) and passive means for water and heat management to maximize system reliability. Both polymer membrane and alkaline electrolyte fuel cells were considered, with emphasis on the alkaline cell because of its high performance, advanced state of development, and proven ability to operate in a launch and space environment. Three alkaline system concepts were studied. The first, the integrated design, utilized a configuration in which the fuel cell and electrolysis cells are alternately stacked inside a pressure vessel. Product water is transferred by diffusion during electrolysis and waste heat is conducted through the pressure wall, thus using completely passive means for transfer and control. The second alkaline system, the dedicated design, uses a separate fuel cell and electrolysis stack so that each unit can be optimized in size and weight based on its orbital operating period. The third design was a dual function stack configuration, in which each cell can operate in both fuel cell and electrolysis mode, thus eliminating the need for two separate stacks and associated equipment. Results indicate that using near term technology energy densities between 46 and 52 W-hr/lb can be achieved at efficiencies of 55 percent. System densities of 115 W-hr/lb are contemplated.

Levy, Alexander↗

NASA NTRS1986

Numerical simulation of spacecraft charging by impact-induced plasmas during a cometary flyby

A numerical model is developed for the interaction of a cometary probe, such as Giotto, with its environment, i.e., dust particles and gas. The spacecraft was set on a course to pass the comet at a velocity of 69 km/sec, so a chance existed that a potential field would form around the spacecraft and block lower energy particles from reaching the spacecraft instruments. The motion of electrons and ions is traced as a function of time to examine the evolution of the electric field, electric potential and the total space charge distributions on the surface of the spacecraft and its environment. Account is taken of the density of the particles and gas molecules at various distances from the comet, the collision energies involved, and the Giotto geometry. A solution is defined for the Poisson equation to describe the evolution of the plasma around Giotto, including the effects of ion collisions with the Al bumper protecting the spacecraft. The simulation predicts formation of an ion wake behind Giotto and the evolution of a positive potential on the order of 10 V around the spacecraft, i.e., sufficient for a positive potential barrier near the surface of the spacecraft.

Thiemann, H.↗

NASA NTRS1994

ASCA measurements of the grain-scattered X-ray halos of eclipsing massive X-ray binaries: Vela X-1 and Centaurus X-3

We have measured the decaying dust-scattered X-ray halo of Cen X-3 during its binary eclipse with the ASCA solid-state imaging spectrometer (SIS). The surface brightness profile (SBP) of the image in the low-energy band (0.5-3 keV) lies substantially above the point-spread function (PSF) of the X-ray telescope, while the SBP in the high-energy band (5-10 keV) exhibits no significant deviation. By contrast, the SBPs of Vela X-1 during its eclipse are consistent with the PSF in both the low- and high-energy bands -- strong evidence that a dust halo is indeed present in Cen X-3. Accordingly, we modeled the SBP of Cen X-3 taken from six consecutive time segments under the principal assumptions that the dust is distributed uniformly along a segment of the line of sight, the grains have a power-law size distribution, and the low-energy source flux was the same function of orbital phase before as during our observation. The best-fit set of parameters included a grain density value of 1.3 g/cu cm, substanially less than the density of 'astronomical silicate.' This result supports the idea that interstellar grains are 'fluffy' aggregates of smaller solid particles. We attribute the failure to detect a halo of Vela X-1 during its eclipse phase to extended strong circumsource absorption that probably occurred before the eclipse and allowed the halo to decay away before the observation began.

Woo, Jonathan W.↗

NASA NTRS1996

The Application B3LYP to Large Systems

The application of density functional theory (DFT), using the B3LYP functional, to a series of chemical problems is described. The first involves the calculation of silica-adsorbate bond energies, including both chemical bonds and weak hydrogen bonding. The calculation of vibrational frequencies for large organic systems is discussed. For the closed shell neutral systems, the B3LYP results are similar to the self- consistent- field results, however, for the positive ions, only the B3LYP level of theory is accurate and sufficiently inexpensive to allow the study of large systems. The final application involves the calculation of successive metal-ligand bond energies. The B3LYP bond energies and entropies are shown to be in good agreement with experiment.

Bauschlicher, Charles W.↗

NASA NTRSDate not supplied

Nuclear Thermal Propulsion Material Trade for Additively Manufactured Regenerative Chambers

Nuclear thermal propulsion (NTP) is a game changing technology with advantages over chemical propulsion systems for deep space missions but comes with many engineering challenges. This paper focuses on the challenge of material selection for a regeneratively-cooled chamber for use in a nuclear environment with minimal design margins. Chemical compatibility with reactants and products following energy extraction (be it through combustion or neutron bombardment) must be considered. Similarly, mechanical and thermophysical properties (e.g., density, thermal conductivity, yield strength, etc.) as functions of temperature are critical. While hydrogen embrittlement environment (HEE) is a risk and consideration for traditional chemical combustion chambers, application in a nuclear thermal engine adds additional material compatibility and resilience requirements to long-term nuclear radiation exposure. Chamber materials in this trade included, but were not limited to, A-286, Haynes 230, Haynes 282, CRES 347, GRCop-42, GRCop-84, Inconel 625, JBK-75, and NASA HR-1. The material trade focuses on modern additive manufacturing techniques and hypothetical geometric constraints.

Nuclear Thermal Propulsion↗

NASA NTRSDate not supplied

Nuclear Thermal Propulsion Material Trade for Additively Manufactured Regenerative Chambers

Nuclear Thermal Propulsion↗

NASA NTRS1999

Apparent Endless Extraction of Energy from the Vacuum by Cyclic Manipulation of Casimir Cavity Dimensions

In 1983, Ambjorn and Wolfram produced plots of the energy density of the quantum mechanical electromagnetic fluctuations in a volume of vacuum bounded by perfectly conducting walls in the shape of a rectangular cavity of dimensions a(1), a(2), and a(3), as a function of the ratios a(2)/a(1) and a(3)/a(1). Portions of these plots are double-valued, in that they allow rectangular cavities with the same, value of a(2)/a(1), but different values of a(3)/a(1), to have the saint total energy. Using these double-valued regions of the plots, I show that it is possible to define a "Casimir Vacuum Energy Extraction Cycle" which apparently would allow for the endless extraction of energy from the vacuum in the Casimir cavity by cyclic manipulation of the Casimir cavity dimensions.

Forward, Robert L.↗

NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗