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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicals

Ab initio quantum chemical techniques have been used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types were identified. Basic sets of polarized double-zeta quality and large scale configuration interaction wave functions have been utilized. Based upon electronic energies, the covalently-bonded HOOOH species is found to be 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen-bonded HO-HO2 species is found to have an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen-bonded form is found to be planar, to possess one relatively 'normal' hydrogen bond, and to have lowest energy 3A-prime and 1A-prime states that are essentially degenerate. The 1A-double prime and 3A-double prime excited states produced by rotation of the unpaired OH electron into the molecular plane are found to be very slightly bound.

Jackels, C. F.↗
NASA NTRS1989

Review of image correlation systems - Hybrid and optical

The operating principles, design, and development histories of three image correlation systems, the Portable Correlator Unit (PCU), the Miniature Correlator Unit (MCU), and the Coherence Interferometer (CI) are reviewed. The PCU and MCU are compact versions of the classical Vander Lught filter optical correlator, essentially parallel optical processors by light valve; the CI is a white-light correlator which functions entirely by interfering light waves, with electronic detection only at the final output, and thus represents a parallel optical processor by rotational-shear interferometer. Details of the design and construction are discussed and illustrated with drawings and photographs. Also considered are applications of the MCU to NASA tasks such as rendezvous and docking on the Mars Rover and Sample Return mission, autonomous robotic exploration of planetary surfaces, and compression and pattern-recognition of remote-sensing data.

Breckinridge, James B.↗
NASA NTRS1981

Anomalous resistivity on auroral field lines

Consideration is given to a possible explanation for the one-dimensional anomalous resistivity and breakdown of runaway acceleration observed in the auroral zones. It is shown that under conditions existing along auroral field lines, where the cyclotron frequency is greater than the plasma frequency and density fluctuations exceed 0.25, trapping of a major portion of the electron distribution function by large-amplitude ion cyclotron waves can inhibit the free acceleration of runaways and act to violate the conservation of the first adiabatic invariant for electrons above a certain threshold velocity. Particle simulations combining the effects of finite ion cavities and pitch angle scattering at the anomalous Doppler resonance are then presented which demonstrate the formation of a runaway distribution upon the application of a constant dc field and the effects of the instability at the anomalous Doppler resonance in preventing it. The necessity for further large-scale macrophysics simulations to gain a fuller understanding of the total system dynamics is pointed out.

Rowland, H. L.↗
NASA NTRS1983

A theoretical study of plasmaspheric hiss generation

An investigation of the generation of plasmaspheric hiss by the whistler mode instability has been carried out. Using combined ray-tracing and growth rate calculations, the path-integrated growth rates of a large number of waves have been calculated using a distribution function. In general, the waves damp out before being magnetospherically reflected, or soon after. This is true of all the waves traced, independent of the distribution functions used for the energetic (resonant) electrons. Thus the growth rates are generally low, since the waves undergo few equatorial transits. A comparison of these results with observed spectra indicates that while some spectral characteristics are in qualitative agreement, there is a major discrepancy in the intensity levels.

Huang, C. Y.↗
NASA NTRS1995

The microscopic state of the solar wind: Links between composition, velocity distributions, waves and turbulence

An overview is given of the microscopic state of the solar wind with emphasis on recent Ulysses high-latitude observations and previous Helios in-ecliptic observations. The possible links between composition, ionization state. velocity distribution functions of electrons, protons and heavy ions. kinetic plasma waves and MHD-scale turbulence are elaborated. Emphasis is placed on a connection of interplanetary kinetic-scale phenomena with their generating microscopic processes in the corona. The fast streams seem to consist of mesoscale pressure-balanced plasma filaments and magnetic flux tubes, reminiscent of the supergranular-size structures building the open corona, from which copious Alfven waves emanate. The wind from the magnetically structured and active corona shows developed compressive turbulence and considerable abundance and ionization state variations. Some modelling attempts to explain the observed element fractionation are briefly reviewed. The causes of the nonthermal particle features. such as proton-ion differential streaming, ion beams. temperature anisotropies, and skewed distributions associated with collisionless heat conduction, are ultimately to be searched in the fact, that the corona is never quiescent but fundamentally variable in space and time. Consequently, the radial evolution of the internal state of the wind resembles at all latitudes a complicated relaxation process, in the course of which the free (in comparison with LTE conditions) particle kinetic energy is converted into plasma waves and MHD turbulence on a wide range of scales. This leads to intermittent wave-particle interactions and unsteady anomalous transport, mixed with the weak effects of the rare Coulomb collisions. Spherical expansion and large-scale inhomogeneity forces the wind to attain microscopically a complex internal state of dynamic statistical equilibrium.

Marsch, E.↗
NASA NTRS1992

Inhibition of electron thermal conduction by electromagnetic instabilities

Heat flux inhibition by electromagnetic instabilities in a hot magnetized plasma is investigated. Low-frequency electromagnetic waves become unstable due to anisotropy of the electron distribution function. The chaotic magnetic field thus generated scatters the electrons with a specific effective mean free path. Saturation of the instability due to wave-wave interaction, nonlinear scattering, wave propagation, and collisional damping is considered. The effective mean free path is found self-consistently, using a simple model to estimate saturation level and scattering, and is shown to decrease with the temperature gradient length. The results, limited to the assumptions of the model, are applied to astrophysical systems. For some interstellar clouds the instability is found to be important. Collisional damping stabilizes the plasma, and the heat conduction can be dominated by superthermal electrons.

Levinson, Amir↗
NASA NTRS1975

Photoionization of lithium

The photoionization of lithium from threshold to 50 eV above threshold is calculated using the method of polarized orbitals. The method is applied in as orthodox a manner as possible; this means that total wave functions are constructed as by Temkin and Lamkin (1961) using only the static dipole part of the perturbation of core electrons by the outer part of the external electron. According to other previously given prescriptions, both initial (bound) and final (continuum) wave functions are so polarized, only the length form of the matrix is calculated, and bilinear terms from the polarization contributions are retained (although their effect in this calculation is small). The results themselves are essentially identical to those of a recent diagrammatic calculation of Chang and Poe (1975) (in the region below 5 eV where thay have calculated), and as such they differ in certain significant components from exchange-adiabatic and extended-polarization results of Matese and LaBahn (1969) (although their overall result is similar). The s- and p-wave e-Li(+) phase shifts, which are derived as by-products of this calculation, are also presented and compared with other phase-shift calculations.

Bhatia, A. K.↗
NASA NTRS2018

Electron Bulk Acceleration and Thermalization at Earth's Quasiperpendicular Bow Shock

Electron heating at Earth's quasiperpendicular bow shock has been surmised to be due to the combined effects of a quasistatic electric potential and scattering through wave-particle interaction. Here we report the observation of electron distribution functions indicating a new electron heating process occurring at the leading edge of the shock front. Incident solar wind electrons are accelerated parallel to the magnetic field toward downstream, reaching an electron-ion relative drift speed exceeding the electron thermal speed. The bulk acceleration is associated with an electric field pulse embedded in a whistler-mode wave. The high electron-ion relative drift is relaxed primarily through a nonlinear current-driven instability. The relaxed distributions contain a beam traveling toward the shock as a remnant of the accelerated electrons. Similar distribution functions prevail throughout the shock transition layer, suggesting that the observedacceleration and thermalization is essential to the cross-shock electron heating.

Chen, L.-J.↗
NASA NTRS1966

Circuit operates as sine function generator

Electronic circuit drives sine function generator using square wave and sawtooth sweep generators. The circuit replaces electromechanical driver and increases accuracy.

Bogart, T., Jr.↗
NASA NTRS1980

Quasi-projection-operator calculation of autoionization states of O5/+/ /O VI/ and Si11/+/ /Si XII/

A practical approach to calculating diagnostic parameters includes both scattering and statelike (autoionization) elements. The paper presents inelastic quasi-projection-operator calculations of autoionization states of the three-electron ions of oxygen and silicon for states below the n = 3 manifod of the respective two-electron parent (O VI and Si XII). Wave functions containing up to 40 configurations are calculated. The O VI calculated results agree with experimental results within the experimental error (about + or - 2 eV) while for the Si XII case, it was necessary to include relativistic effects. Where formulas are available (states for which p + q = 2), the Si XII results are also in good agreement with experimental results for 2Se, 2Po, and 2De states. Since the calculated results for some of the higher states did not agree with identifications proposed by Trabert et al. (1979), alternative identifications are suggested.

Wakid, S.↗
NASA NTRS1997

Nonlinear Waves and Particle Heating in the Auroral Ionosphere

In the two year period, the researchers have developed innovative 2-D simulation codes for modeling the interaction between electron beams and plasma waves and particles in the auroral ionosphere. These new simulations include kinetic wave particles as well as wave-wave interactions near and above approximately 500 km. The principal numerical model consists of partial-differential equations which evolve large amplitude magnetized 2-D Langmuir waves self-consistently with the electron distribution function. Progress was also made in developing 2-D Particle in Cell (PIC) codes.

Goldman, Martin↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^8 determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

J Wayne Mullinax↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
NASA NTRSDate not supplied

Efficient Implementation for Unitary Coupled Cluster State Preparation for Near-Term Quantum Computers

Unitary coupled cluster theory (UCC) is a common wave function ansatz for quantum simulation of molecular electronic structure using the variational quantum eigenvalue solver (VQE). Even for small molecules using a double-ζ basis, the number of variational parameters required to minimize the electronic energy (i.e., optimize the circuit) is large and beyond the reach of current quantum computers. For example, a circuit simulating C2 using the UCCSD ansatz and the cc-pVDZ basis set with frozen-core will require over 10,000 variational parameters and a Hilbert space of over 10^(8) determinants. To make progress on simulating such molecular systems on near-term quantum computers, we explore how much of the optimization can be approximately prepared with classical simulation while reducing the number of optimization steps performed on a quantum device. Recently, Chen, Cheng, and Freericks [J. Chem. Theory Comput. 2021, 17, 841-847] presented an algorithm for the factorized form of the UCC ansatz that allows for efficient UCC optimizations on classical hardware. We flip the algorithm around and use it to prepare approximate quantum circuits for systems that require a large number of qubits to represent. We will present results from our implementation and discuss strategies for incorporating this implementation for algorithms involving near-term quantum computers.

Quantum Computing↗
NASA NTRS1984

Whistler mode turbulence generated by electron beams in earth's bow shock

The Landau and cyclotron growth rates of whistler mode waves in the earth's bow shock are calculated by using electron distribution functions obtained with the fast plasma experiment on ISEE 2. Three electron distribution functions measured within the transition region of the shock are analyzed. These functions spontaneously generate whistler mode waves with plasma rest frame frequencies between about 0.1 and 100 Hz. The wave normal angles of the generated whistlers range from 0 deg to the resonance cone angle. Electromagnetic Landau resonance and/or cyclotron resonance contribute to wave growth over the range of observed velocity distributions. Waves generated by the normal cyclotron resonance have wave vectors directed toward the solar wind, while those generated by the Landau and the anomalous cyclotron resonances have vectors directed toward the magnetosheath. The preditions of the study are in qualitative agreement with observations of whistler mode waves near the earth's bow shock.

Tokar, R. L.↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗