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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Open-shell coupled-cluster theory

An efficient formulation of a recently proposed open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on 'symmetric spin orbitals' and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n exp 6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.

Jayatilaka, Dylan↗
NASA NTRS2002

Method of Forming Three-Dimensional Semiconductors Structures

Silicon and metal are coevaporated onto a silicon substrate in a molecular beam epitaxy system with a larger than stoichiometric amount of silicon so as to epitaxially grow columns of metal silicide embedded in a matrix of single crystal, epitaxially grown silicon. Higher substrate temperatures and lower deposition rates yield larger columns that are farther apart while more silicon produces smaller columns. Column shapes and locations are selected by seeding the substrate with metal silicide starting regions. A variety of 3-dimensional, exemplary electronic devices are disclosed.

Fathauer, Robert W.↗
NASA NTRS2005

Ion Composition in Saturn's Plasma Environment: Early Results from the Cassini Plasma Spectrometer

Prior to Cassini s arrival at Saturn, most of what was known about the composition of the plasma in Saturn s environment was derived from limited measurements by Pioneer 11 and Voyager 1 and 2 in 1979-1981[1-3]. The measurements reported here were made by the Cassini Plasma Spectrometer (CAPS) [4] during the first two Cassini orbits, including the closest approach to Saturn and the rings during the tour, and a close flyby of Titan. The CAPS instrument resolves ion energy/charge from 1 V to 50 kV and ion mass/charge from 1 to approx.100 amu/e, and it measures electron energy from 1 eV to 28 keV. Initial composition measurements of Saturn s magnetosphere show that protons dominate outside approx.8 R(sub s), while inside this radius the plasma is dominated by a mix of water-derived ions and N(+). Over the A and B rings a plasma layer is observed composed of O2(+) and O(+) . The close passage near Titan shows a rich network of both positive and negative molecular ions. We report preliminary analysis of these and other composition findings.

Reisenfeld, D. B.↗
NASA NTRS1990

Method of forming three-dimensional semiconductor structures

Silicon and metal are coevaporated onto a silicon substrate in a molecular beam epitaxy system with a larger than stoichiometric amount of silicon so as to epitaxially grow columns of metal silicide embedded in a matrix of single crystal, epitaxially grown silicon. Higher substrate temperatures and lower deposition rates yield larger columns that are farther apart while more silicon produces smaller columns. Column shapes and locations are selected by seeding the substrate with metal silicide starting regions. A variety of three-dimensional, exemplary electronic devices are disclosed.

Fathauer, Robert W.↗
NASA NTRS2018

New O+CO2 Scattering Cross Sections and Their Impact on Photochemical Atmospheric Escape of Oxygen from Mars

Dissociative recombination of O2+ and CO2+ molecular ions in the upper atmosphere of Mars is a major source of suprathermal (hot) oxygen atoms. A significant fraction of hot O atoms are sufficiently fast to overcome Mars' gravitational potential and escape to space. This mechanism is known as photochemical escape (PE) and found to be one of the major escape mechanisms presently active on Mars. The Mars Atmosphere and Volatile Evolution Mission (MAVEN) can constrain the PE rate from measurements of electron temperature and density and ion temperature and density. Escape probabilities of hot O can then be constructed from in-situ neutral densities and escaping O flux loss due to collisions with atmospheric background gases. Due to CO2 abundance in the upper atmosphere, O+CO2 scattering is the most important sink of the escaping hot O flux that strongly affects estimates of total atomic oxygen escape rate obtained from MAVEN data, as outlined above. New O+CO2 elastic and inelastic cross sections were constructed from first principles for collision energies from 0.01-5 eV. O(3P)+CO2 collisions were described using new 4D electronic potential energy surfaces (PESs) for restricted geometries. Three lowest triplet states of CO2 were considered for symmetric, bending, and asymmetric vibrational modes. The cross sections were determined from close-coupling calculations performed on individual surfaces using vibrating rotor approximations for CO2 molecule. Differential and momentum transfer cross sections, of use in energy transfer atmospheric models, were also constructed. The obtained cross sections are in excellent agreement with published results. Our new elastic cross sections are significantly smaller than assumed in earlier atmospheric escape models, resulting in larger photochemical escape rate of O from Mars, as estimated from a 1D escape model. Our results agree well with estimated hot O flux (about 9 x 10(sup 25) s(sup -1)) derived from altitude profiles of 130.4 nm O emission measured up to ~4,000 km by the Imaging Ultraviolet Spectrograph on MAVEN orbiter.

Atmospheric↗
NASA NTRS1982

Quantum chemical calculations for polymers and organic compounds

The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

Lopez, J.↗
NASA NTRS1993

An Integrated Imaging Detector of Polarization and Spectral Content

A new type of image detector has been designed to simultaneously analyze the polarization of light at all picture elements in a scene. The Integrated Dual Imaging Detector (IDID) consists of a polarizing beamsplitter bonded to a charge-coupled device (CCD), with signal-analysis circuitry and analog-to-digital converters, all integrated on a silicon chip. It should be capable of 1:10(exp 4) polarization discrimination. The IDID should simplify the design and operation of imaging polarimeters and spectroscopic imagers used, for example, in atmospheric and solar research. Innovations in the IDID include (1) two interleaved 512 x 1024-pixel imaging arrays (one for each polarization plane); (2) large dynamic range (well depth of 10(exp 6) electrons per pixel); (3) simultaneous readout of both images at 10 million pixels per second each; (4) on-chip analog signal processing to produce polarization maps in real time; (5) on-chip 10-bit A/D conversion. When used with a lithium-niobate Fabry-Perot etalon or other color filter that can encode spectral information as polarization, the IDID can collect and analyze simultaneous images at two wavelengths. Precise photometric analysis of molecular or atomic concentrations in the atmosphere is one suggested application. When used in a solar telescope, the IDID will charge the polarization, which can then be converted to maps of the vector magnetic fields on the solar surface.

Rust, D. M.↗
NASA NTRS2003

Ultraviolet and Visible Emission Mechanisms in Astrophysics

The project involved the study of ultraviolet (UV) and visible emission mechanisms in astrophysical and atmospheric environments. In many situations, the emission is a direct consequence of a charge transferring collision of an ion with a neutral with capture of an electron to an excited state of the product ion. The process is also important in establishing the ionization and thermal balance of an astrophysical plasma. As little of the necessary collision data are available, the main thrust of the project was the calculation of total and state-selective charge transfer cross sections and rate coefficients for a very large number of collision systems. The data was computed using modern explicit techniques including the molecular-orbital close-coupling (MOCC), classical trajectory Monte Carlo (CTMC), and continuum distorted wave (CDW) methods. Estimates were also made in some instances using the multichannel Landau-Zener (MCLZ) and classical over-the-barrier (COB) models. Much of the data which has been computed has been formatted for inclusion in a charge transfer database on the World Wide Web (cfadc.phy.ornl.gov/astro/ps/data/). A considerable amount of data has been generated during the lifetime of the grant. Some of it has not been analyzed, but it will be as soon as possible, the data placed on our website, and papers ultimately written.

Stancil, Phillip C.↗
NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗
NASA NTRS1994

Mass-loss rates, ionization fractions, shock velocities, and magnetic fields of stellar jets

In this paper we calculate emission-line ratios from a series of planar radiative shock models that cover a wide range of shock velocities, preshock densities, and magnetic fields. The models cover the initial conditions relevant to stellar jets, and we show how to estimate the ionization fractions and shock velocities in jets directly from observations of the strong emission lines in these flows. The ionization fractions in the HH 34, HH 47, and HH 111 jets are approximately 2%, considerably smaller than previous estimates, and the shock velocities are approximately 30 km/s. For each jet the ionization fractions were found from five different line ratios, and the estimates agree to within a factor of approximately 2. The scatter in the estimates of the shock velocities is also small (+/- 4 km/s). The low ionization fractions of stellar jets imply that the observed electron densities are much lower than the total densities, so the mass-loss rates in these flows are correspondingly higher (approximately greater than 2 x 10(exp -7) solar mass/yr). The mass-loss rates in jets are a significant fraction (1%-10%) of the disk accretion rates onto young stellar objects that drive the outflows. The momentum and energy supplied by the visible portion of a typical stellar jet are sufficient to drive a weak molecular outflow. Magnetic fields in stellar jets are difficult to measure because the line ratios from a radiative shock with a magnetic field resemble those of a lower velocity shock without a field. The observed line fluxes can in principle indicate the strength of the field if the geometry of the shocks in the jet is well known.

Hartigan, Patrick↗
NASA NTRS1978

Vibrational excitation of H2 in intense ultraviolet fluxes

The vibrational excitation of H2 in intense ultraviolet radiation fields is studied. The radiative cascade through bound levels of the ground electronic state, following absorption of Lyman- and Werner-band photons, is modified to include effects of 'multiple pumping' and direct photodissociation from the high vibrational levels. Although the column densities in the excited vibrational levels produced by UV pumping appear too low to explain the recently observed Orion quadrupole emission lines, it is suggested that the far-red lines in the (3-0) and (4-0) bands, produced by UV pumping from O stars near dense molecular clouds, may be detectable.

Shull, J. M.↗
NASA NTRS1984

Line emission from H II blister models

Numerical techniques to calculate the thermal and geometric properties of line emission from H II 'blister' regions are presented. It is assumed that the density distributions of the H II regions are a function of two dimensions, with rotational symmetry specifying the shape in three-dimensions. The thermal and ionization equilibrium equations of the problem are solved by spherical modeling, and a spherical sector approximation is used to simplify the three-dimensional treatment of diffuse ionizing radiation. The global properties of H II 'blister' regions near the edges of a molecular cloud are simulated by means of the geometry/density distribution, and the results are compared with observational data. It is shown that there is a monotonic increase of peak surface brightness from the i = 0 deg (pole-on) observational position to the i = 90 deg (edge-on) position. The enhancement of the line peak intensity from the edge-on to the pole-on positions is found to depend on the density, stratification, ionization, and electron temperature weighting. It is found that as i increases, the position of peak line brightness of the lower excitation species is displaced to the high-density side of the high excitation species.

Rubin, R. H.↗
NASA NTRS2002

Setting up a Rayleigh Scattering Based Flow Measuring System in a Large Nozzle Testing Facility

A molecular Rayleigh scattering based air density measurement system has been built in a large nozzle testing facility at NASA Glenn Research Center. The technique depends on the light scattering by gas molecules present in air; no artificial seeding is required. Light from a single mode, continuous wave laser was transmitted to the nozzle facility by optical fiber, and light scattered by gas molecules, at various points along the laser beam, is collected and measured by photon-counting electronics. By placing the laser beam and collection optics on synchronized traversing units, the point measurement technique is made effective for surveying density variation over a cross-section of the nozzle plume. Various difficulties associated with dust particles, stray light, high noise level and vibration are discussed. Finally, a limited amount of data from an underexpanded jet are presented and compared with expected variations to validate the technique.

Panda, Jayanta↗
NASA NTRS2005

Spectroscopy of Jet-Cooled Neutral and Ionized PAHs: Implications for Interstellar Dust

We present the gas-phase spectroscopy of neutral and ionized polycyclic aromatic hydrocarbons (PAHs) measured in the W-Visible-NIR range in an astrophysically relevant environment. These measurements provide data on PAHs and nanometer sized particles that can now be directly compared to astronomical observations. The harsh physical conditions of the IS medium - characterized by a low temperature, an absence of collisions and strong VUV radiation fields - are simulated in the laborat'ory by associating a molecular beam with an ionizing discharge to generate a cold plasma expansion. PAH ions are formed from the neutral precursors in an isolated environment at low temperature ($\sim lOO$-K). The spectra of neutral and ionized PAHs are measured using the high sensitivity methods of cavity ring down spectroscopy (CRDS) and multiplex integrated cavity output spectroscopy (MICOS). These experiments provide unique information on the spectra of free, cold large carbon molecules and ions in the gas phase. The electronic bands measured for ionized PAH are found to be intrinsically broad ($\geq$20 cm$^{-l}$) while the bands associated with the neutral precursors are narrower (of the order of 2 - 10 cm$^{-l}$). The laboratory data are discussed and compared with recent astronomical spectra of large and narrow DIBs and with the spectra of circumstellar environments of selected carbon stars (see contribution of Cami et al.) and the implications for the interstellar PAH population are derived. Preliminary results also show that carbon nanoparticles are formed during the short residence time of the precursors in the plasma. This finding holds great potential for understanding the formation process of interstellar grains.

Salama, F.↗
NASA NTRS1982

Stable polyurethane coatings for electronic circuits. NASA tech briefs, fall 1982, volume 7, no. 1

One of the most severe deficiencies of polyurethanes as engineering materials for electrical applications has been their sensitivity to combined humidity and temperature environments. Gross failure by reversion of urethane connector potting materials has occurred under these conditions. This has resulted in both scrapping of expensive hardware and reduction in reliability in other instances. A basic objective of this study has been to gain a more complete understanding of the mechanisms and interactions of moisture in urethane systems to guide the development of reversion resistant materials for connector potting and conformal coating applications in high humidity environments. Basic polymer studies of molecular weight and distribution, polymer structure, and functionality were carried out to define those areas responsible for hydrolytic instability and to define polymer structural feature conducive to optimum hydrolytic stability.

Source record↗
NASA NTRS1997

Interfacing Relativistic and Nonrelativistic Methods: A Systematic Sequence of Approximations

A systematic sequence of approximations for the introduction of relativistic effects into nonrelativistic molecular finite-basis set calculations is described. The theoretical basis for the approximations is the normalized elimination of the small component (ESC) within the matrix representation of the modified Dirac equation. The key features of the normalized method are the retention of the relativistic metric and the ability to define a single matrix U relating the pseudo-large and large component coefficient matrices. This matrix is used to define a modified set of one- and two-electron integrals which have the same appearance as the integrals of the Breit-Pauli Hamiltonian. The first approximation fixes the ratios of the large and pseudo-large components to their atomic values, producing an expansion in atomic 4-spinors. The second approximation defines a local fine-structure constant on each atomic centre, which has the physical value for centres considered to be relativistic and zero for nonrelativistic centres. In the latter case, the 4-spinors are the positive-energy kinetic al ly-balanced solutions of the Levy-Leblond equation, and the integrals involving pseudo-large component basis functions on these centres, are set to zero. Some results are presented for test systems to illustrate the various approximations.

Dyall, Ken↗
NASA NTRS2006

Long-Wavelength Infrared (LWIR) Quantum Dot Infrared Photodetector (QDIP) Focal Plane Array

We have exploited the artificial atomlike properties of epitaxially self-assembled quantum dots for the development of high operating temperature long wavelength infrared (LWIR) focal plane arrays. Quantum dots are nanometer-scale islands that form spontaneously on a semiconductor substrate due to lattice mismatch. QDIPs are expected to outperform quantum well infrared detectors (QWIPs) and are expected to offer significant advantages over II-VI material based focal plane arrays. QDIPs are fabricated using robust wide bandgap III-V materials which are well suited to the production of highly uniform LWIR arrays. We have used molecular beam epitaxy (MBE) technology to grow multi-layer LWIR quantum dot structures based on the InAs/InGaAs/GaAs material system. JPL is building on its significant QWIP experience and is basically building a Dot-in-the-Well (DWELL) device design by embedding InAs quantum dots in a QWIP structure. This hybrid quantum dot/quantum well device offers additional control in wavelength tuning via control of dot-size and/or quantum well sizes. In addition the quantum wells can trap electrons and aide in ground state refilling. Recent measurements have shown a 10 times higher photoconductive gain than the typical QWIP device, which indirectly confirms the lower relaxation rate of excited electrons (photon bottleneck) in QDPs. Subsequent material and device improvements have demonstrated an absorption quantum efficiency (QE) of approx. 3%. Dot-in-the-well (DWELL) QDIPs were also experimentally shown to absorb both 45 deg. and normally incident light. Thus we have employed a reflection grating structure to further enhance the quantum efficiency. JPL has demonstrated wavelength control by progressively growing material and fabricating devices structures that have continuously increased in LWIR response. The most recent devices exhibit peak responsivity out to 8.1 microns. Peak detectivity of the 8.1 micrometer devices has reached approx. 1 x 10(exp 10) Jones at 77 K. Furthermore, we have fabricated the first long-wavelength 640x512 pixels QDP focal plane array. This QDIP focal plane may has produced excellent infrared imagery with noise equivalent temperature difference of 40 mK at 60K operating temperature. In addition, we have managed to increase the quantum efficiency of these devices from 0.1% (according to the data published in literature) to 20% in discrete devices. This is a factor of 200 increase in quantum efficiency. With these excellent results, for the first time QDIP performance has surpassed the QWIP performance. Our goal is to operate these long-wavelength detectors at much higher operating temperature than 77K which can be passively achieved in space. This will be a huge leap in high performance infrared detectors specifically applicable to space science instruments.

infrared imaging↗
NASA NTRS2018

Coordinated Analysis of Organic Matter in Primitive Meteorites

Carbonaceous chondrites (CC) preserve a diverse range of organic matter formed within cold interstellar environments, the solar nebula, and during subsequent parent body asteroidal processing. This organic matter maintains a unique geochemical and istopic record of organic evolution [1-4]. Bulk studies of organics within CC have revealed a complex array of organic species. However, bulk studies invariably involve solvent extraction, resulting in a loss of spatial context of the host mineral matrix [3, 5]. Correlated in situ chemical and isotopic studies suggest preservation of interstellar organics in the form of spherical, often hollow, micrometer sized organic nano-globules. Nanoglobules often exhibit significant delta 15N and delta D enrichments that imply formation through fractionation of ion-molecule reactions within cold molecular clouds and/or the outer protoplanetary disk [5]. In situ studies such as 6-8 are necessary to understand the organic evolutionary stages of nanoglobules and other components in the nebula and parent body [7]. We carried out coordinated in situ micrometer-scale chemical, mineralogical and isotopic studies of the Murchison (CM2), QUE 99177 (CR3), and Tagish Lake (C2 Ung) CC. These studies were performed using fluorescent microscopy, two-step laser mass spectrometry (microL2MS), NanoSIMS, and Scanning Electron Microscopy (SEM) with Energy Dispersive X-Ray Spectroscopy (EDX). Comparative analysis of three different meteorites will help reveal the effects of parent body processes on the chemistry and isotopic composition of organic matter.

meteorites↗