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At least 451 records · Page 25

A new semiclassical decoupling scheme for electronic transitions in molecular collisions - Application to vibrational-to-electronic energy transfer

A new semiclassical decoupling scheme (the trajectory-based decoupling scheme) is introduced in a computational study of vibrational-to-electronic energy transfer for a simple model system that simulates collinear atom-diatom collisions. The probability of energy transfer (P) is calculated quasiclassically using the new scheme as well as quantum mechanically as a function of the atomic electronic-energy separation (lambda), with overall good agreement between the two sets of results. Classical mechanics with the new decoupling scheme is found to be capable of predicting resonance behavior whereas an earlier decoupling scheme (the coordinate-based decoupling scheme) failed. Interference effects are not exhibited in P vs lambda results.

Lee, H.-W.↗

State-of-the-art Space Telescope Digicon performance data

The Digicon has been chosen as the detector for the High Resolution Spectrograph and the Faint Object Spectrograph of the Space Telescope. Both tubes are 512 channel, parallel-output devices and feature CsTe photocathodes on MgF2 faceplates. Using a computer-assisted test facility, the tubes have been characterized with respect to diode array performance, photocathode response (1100-9000 A), and imaging capability. Data are presented on diode dark current and capacitance distributions, pulse height resolution, photocathode quantum efficiency, uniformity and blemishes, dark count rate, distortion, resolution, and crosstalk.

Ginaven, R. O.↗

Ethane in Planetary and Cometary Atmospheres: Transmittance and Fluorescence Models of the nu7 Band at 3.3 Micrometers

Ethane and other hydrocarbon gases have strong rovibrational transitions in the 3.3 micron spectral region owing to C-H, CH2, and CH3 vibrational modes, making this spectral region prime for searching possible biomarker gases in extraterrestrial atmospheres (e.g., Mars, exoplanets) and organic molecules in comets. However, removing ethane spectral signatures from high-resolution terrestrial transmittance spectra has been imperfect because existing quantum mechanical models have been unable to reproduce the observed spectra with sufficient accuracy. To redress this problem, we constructed a line-by-line model for the n7 band of ethane (C2H6) and applied it to compute telluric transmittances and cometary fluorescence efficiencies. Our model considers accurate spectral parameters, vibration-rotation interactions, and a functional characterization of the torsional hot band. We integrated the new band model into an advanced radiative transfer code for synthesizing the terrestrial atmosphere (LBLRTM), achieving excellent agreement with transmittance data recorded against Mars using three different instruments located in the Northern and Southern hemispheres. The retrieved ethane abundances demonstrate the strong hemispheric asymmetry noted in prior surveys of volatile hydrocarbons. We also retrieved sensitive limits for the abundance of ethane on Mars. The most critical validation of the model was obtained by comparing simulations of C2H6 fluorescent emission with spectra of three hydrocarbon-rich comets: C/2004 Q2 (Machholz), 8P/Tuttle, and C/2007 W1 (Boattini). The new model accurately describes the complex emission morphology of the nu7 band at low rotational temperatures and greatly increases the confidence of the retrieved production rates (and rotational temperatures) with respect to previously available fluorescence models.

Villanueva, G. L.↗

SSME Condition Monitoring Using Neural Networks and Plume Spectral Signatures

For a variety of reasons, condition monitoring of the Space Shuttle Main Engine (SSME) has become an important concern for both ground tests and in-flight operation. The complexities of the SSME suggest that active, real-time condition monitoring should be performed to avoid large-scale or catastrophic failure of the engine. In 1986, the SSME became the subject of a plume emission spectroscopy project at NASA's Marshall Space Flight Center (MSFC). Since then, plume emission spectroscopy has recorded many nominal tests and the qualitative spectral features of the SSME plume are now well established. Significant discoveries made with both wide-band and narrow-band plume emission spectroscopy systems led MSFC to develop the Optical Plume Anomaly Detection (OPAD) system. The OPAD system is designed to provide condition monitoring of the SSME during ground-level testing. The operational health of the engine is achieved through the acquisition of spectrally resolved plume emissions and the subsequent identification of abnormal emission levels in the plume indicative of engine erosion or component failure. Eventually, OPAD, or a derivative of the technology, could find its way on to an actual space vehicle and provide in-flight engine condition monitoring. This technology step, however, will require miniaturized hardware capable of processing plume spectral data in real-time. An objective of OPAD condition monitoring is to determine how much of an element is present in the SSME plume. The basic premise is that by knowing the element and its concentration, this could be related back to the health of components within the engine. For example, an abnormal amount of silver in the plume might signify increased wear or deterioration of a particular bearing in the engine. Once an anomaly is identified, the engine could be shut down before catastrophic failure occurs. Currently, element concentrations in the plume are determined iteratively with the help of a non-linear computer code called SPECTRA, developed at the USAF Arnold Engineering Development Center. Ostensibly, the code produces intensity versus wavelength plots (i.e., spectra) when inputs such as element concentrations, reaction temperature, and reaction pressure are provided. However, in order to provide a higher-level analysis, element concentration is not specified explicitly as an input. Instead, two quantum variables, number density and broadening parameter, are used. Past experience with OPAD data analysis has revealed that the region of primary interest in any SSME plume spectrum lies in the wavelength band of 3300 A to 4330 A. Experience has also revealed that some elements, such as iron, cobalt and nickel, cause multiple peaks over the chosen wavelength range whereas other elements (magnesium, for example) have a few, relatively isolated peaks in the chosen wavelength range. Iteration with SPECTRA as a part of OPAD data analysis is an incredibly labor intensive task and not one to be performed by hand. What is really needed is the "inverse" of the computer code but the mathematical model for the inverse mapping is tenuous at best. However, building generalized models based upon known input/output mappings while ignoring details of the governing physical model is possible using neural networks. Thus the objective of the research project described herein was to quickly and accurately predict combustion temperature and element concentrations (i.e., number density and broadening parameter) from a given spectrum using a neural network. In other words, a neural network had to be developed that would provide a generalized "inverse" of the computer code SPECTRA.

Hopkins, Randall↗

Silicon superlattices: Theory and application to semiconductor devices

Silicon superlattices and their applicability to improved semiconductor devices were studied. The device application potential of the atomic like dimension of III-V semiconductor superlattices fabricated in the form of ultrathin periodically layered heterostructures was examined. Whether this leads to quantum size effects and creates the possibility to alter familiar transport and optical properties over broad physical ranges was studied. Applications to improved semiconductor lasers and electrondevices were achieved. Possible application of silicon sperlattices to faster high speed computing devices was examined. It was found that the silicon lattices show features of smaller fundamental energyband gaps and reduced effective masses. The effects correlate strongly with both the chemical and geometrical nature of the superlattice.

Moriarty, J. A.↗

Nanoelectronics: Opportunities for future space applications

Further improvements in the performance of integrated electronics will eventually halt due to practical fundamental limits on our ability to downsize transistors and interconnect wiring. Avoiding these limits requires a revolutionary approach to switching device technology and computing architecture. Nanoelectronics, the technology of exploiting physics on the nanometer scale for computation and communication, attempts to avoid conventional limits by developing new approaches to switching, circuitry, and system integration. This presentation overviews the basic principles that operate on the nanometer scale that can be assembled into practical devices and circuits. Quantum resonant tunneling (RT) is used as the center-piece of the overview since RT devices already operate at high temperature (120 degrees C) and can be scaled, in principle, to a few nanometers in semiconductors. Near- and long-term applications of GaAs and silicon quantum devices are suggested for signal and information processing, memory, optoelectronics, and radio frequency (RF) communication.

Frazier, Gary↗

Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations

Complex dense matrices corresponding to the D + H2 and O + HD reactions were solved using a complex generalized minimal residual (GMRes) algorithm described by Saad and Schultz (1986) and Saad (1990). To provide a test case with a different structure, the H + H2 system was also considered. It is shown that the computational effort for solutions with the GMRes algorithm depends on the dimension of the linear system, the total energy of the scattering problem, and the accuracy criterion. In several cases with dimensions in the range 1110-5632, the GMRes algorithm outperformed the LAPACK direct solver, with speedups for the linear equation solution as large as a factor of 23.

Chatfield, David C.↗

Computer enhancement of radiographs

Examination of three relevant noise processes and the image degradation associated with Marshall Space Flight Center's (MSFC) X-ray/scanning system was conducted for application to computer enhancement of radiographs using MSFC's digital filtering techniques. Graininess of type M, R single coat and R double coat X-ray films was quantified as a function of density level using root-mean-square (RMS) granularity. Quantum mottle (including film grain) was quantified as a function of the above film types, exposure level, specimen material and thickness, and film density using RMS granularity and power spectral density (PSD). For various neutral-density levels the scanning device used in digital conversion of radiographs was examined for noise characteristics which were quantified by RMS granularity and PSD. Image degradation of the entire pre-enhancement system (MG-150 X-ray device; film; and optronics scanner) was measured using edge targets to generate modulation transfer functions (MTF). The four parameters were examined as a function of scanning aperture sizes of approximately 12.5 25 and 50 microns.

Dekaney, A.↗

An Acoustic Charge Transport Imager for High Definition Television Applications: Reliability Modeling and Parametric Yield Prediction of GaAs Multiple Quantum Well Avalanche Photodiodes

Reliability modeling and parametric yield prediction of GaAs/AlGaAs multiple quantum well (MQW) avalanche photodiodes (APDs), which are of interest as an ultra-low noise image capture mechanism for high definition systems, have been investigated. First, the effect of various doping methods on the reliability of GaAs/AlGaAs multiple quantum well (MQW) avalanche photodiode (APD) structures fabricated by molecular beam epitaxy is investigated. Reliability is examined by accelerated life tests by monitoring dark current and breakdown voltage. Median device lifetime and the activation energy of the degradation mechanism are computed for undoped, doped-barrier, and doped-well APD structures. Lifetimes for each device structure are examined via a statistically designed experiment. Analysis of variance shows that dark-current is affected primarily by device diameter, temperature and stressing time, and breakdown voltage depends on the diameter, stressing time and APD type. It is concluded that the undoped APD has the highest reliability, followed by the doped well and doped barrier devices, respectively. To determine the source of the degradation mechanism for each device structure, failure analysis using the electron-beam induced current method is performed. This analysis reveals some degree of device degradation caused by ionic impurities in the passivation layer, and energy-dispersive spectrometry subsequently verified the presence of ionic sodium as the primary contaminant. However, since all device structures are similarly passivated, sodium contamination alone does not account for the observed variation between the differently doped APDs. This effect is explained by the dopant migration during stressing, which is verified by free carrier concentration measurements using the capacitance-voltage technique.

Hunt, W. D.↗

Theoretical Study of the Transverse Dielectric Constant of Superlattices and Their Alloys

The optical properties of III to V binary and ternary compounds and GaAs-Al(x)Ga(1-x)As superlattices are determined by calculating the real and imaginary parts of the transverse dielectric constant. Emphasis is given to determining the influence of different material and superlattice parameters on the values of the index of refraction and absorption coefficient. In order to calculate the optical properties of a material, it is necessary to compute its electronic band structure. This was accomplished by introducing a partition band structure approach based on a combination of the vector k x vector p and nonlocal pseudopotential techniques. The advantages of this approach are that it is accurate, computationally fast, analytical, and flexible. These last two properties enable incorporation of additional effects into the model, such as disorder scattering, which occurs for alloy materials and excitons. Furthermore, the model is easily extended to more complex structures, for example multiple quantum wells and superlattices. The results for the transverse dielectric constant and absorption coefficient of bulk III to V compounds compare well with other one-electron band structure models and the calculations show that for small frequencies, the index of refraction is determined mainly by the contibution of the outer regions of the Brillouin zone.

Kahen, K. B.↗

Tunneling calculations for GaAs-Al(x)Ga(1-x) as graded band-gap sawtooth superlattices

Quantum mechanical tunneling calculations for sawtooth (linearly graded band-gap) and step-barrier AlGaAs superlattices were performed by means of a transfer matrix method, within the effective mass approximation. The transmission coefficient and tunneling current versus applied voltage were computed for several representative structures. Particular consideration was given to effective mass variations. The tunneling properties of step and sawtooth superlattices show some qualitative similarities. Both structures exhibit resonant tunneling, however, because they deform differently under applied fields, the J-V curves differ.

Forrest, Kathrine A.↗

Applicability of PM3 to transphosphorylation reaction path: Toward designing a minimal ribozyme

A growing body of evidence shows that RNA can catalyze many of the reactions necessary both for replication of genetic material and the possible transition into the modern protein-based world. However, contemporary ribozymes are too large to have self-assembled from a prebiotic oligonucleotide pool. Still, it is likely that the major features of the earliest ribozymes have been preserved as molecular fossils in the catalytic RNA of today. Therefore, the search for a minimal ribozyme has been aimed at finding the necessary structural features of a modern ribozyme (Beaudry and Joyce, 1990). Both a three-dimensional model and quantum chemical calculations are required to quantitatively determine the effects of structural features of the ribozyme on the reaction it catalyzes. Using this model, quantum chemical calculations must be performed to determine quantitatively the effects of structural features on catalysis. Previous studies of the reaction path have been conducted at the ab initio level, but these methods are limited to small models due to enormous computational requirements. Semiempirical methods have been applied to large systems in the past; however, the accuracy of these methods depends largely on a simple model of the ribozyme-catalyzed reaction, or hydrolysis of phosphoric acid. We find that the results are qualitatively similar to ab initio results using large basis sets. Therefore, PM3 is suitable for studying the reaction path of the ribozyme-catalyzed reaction.

Manchester, John I.↗

Joint Acceptance Attenuation Factor of Integrated Pressure with Unsteady Pressure-Sensitive Paint Measurements

The Unsteady Pressure-Sensitive Paint (uPSP) is widely used to measure the surface pressure of the scaled model in the wind tunnel tests. Compared to the conventional pressure transducers, uPSP has the advantage of high spatial resolution. With multiple high-speed cameras, the uPSP data collected with the camera pixels are mapped to the surface grid of the scaled model and converted to pressure. The shot noise, which is associated with the quantum processes both in the generation of the photons by the luminescent uPSP and in the conversion of the photons into electrons within the camera, is the dominant component of the noise in the uPSP measurement. The integrated pressure is usually computed as an area-weighted average of the uPSP measured pressures on the grid nodes of a user-defined patch. The effect of the shot noise is reduced in the integrated pressure; however, the measurement of the aerodynamic pressure is also attenuated. This paper discusses the Joint Acceptance Attenuation Factor (JAAF) of the integrated pressure with uPSP measurements. The JAAF is defined as the ratio of the auto or cross Power Spectral Density (PSD) of the integrated aerodynamic pressure on the patch to the average auto PSD of the aerodynamic pressure on the grid nodes of the patch. Under the assumption that the cross spectrum of the aerodynamic pressure can be described with the Corcos model, the closed-form formula of the JAAF is derived for the integrated pressure on rectangular patches via the summation of uPSP measurements on discrete grid nodes. The closed-form formula is verified via the integration of the pressure field of Corcos model over continuous areas. The properties of the JAAF with different parameters are presented and the applications in the comparison of the spectrum of the pressure transducers and uPSP measurements, which were collected in the NASA Space Launch System (SLS) tests with the 11-by-11-foot transonic wind tunnel at NASA Ames Research Center in December 2017 and September 2019 respectively, are also discussed. The work described in this paper is a part of NASA’s development of a new state-of-the-art uPSP capability in production wind tunnels. Funding was provided by the NASA Aerosciences Evaluation and Test Capabilities(AETC) Portfolio Office.

Unsteady Pressure-Sensitive Paint↗

Validity of approximate methods in molecular scattering. III - Effective potential and coupled states approximations for differential and gas kinetic cross sections

Two dimensionality-reducing approximations, the j sub z-conserving coupled states (sometimes called the centrifugal decoupling) method and the effective potential method, were applied to collision calculations of He with CO and with HCl. The coupled states method was found to be sensitive to the interpretation of the centrifugal angular momentum quantum number in the body-fixed frame, but the choice leading to the original McGuire-Kouri expression for the scattering amplitude - and to the simplest formulas - proved to be quite successful in reproducing differential and gas kinetic cross sections. The computationally cheaper effective potential method was much less accurate.

Monchick, L.↗

A simple formula for estimating Stark widths of neutral lines

A simple formula for the prediction of Stark widths of neutral lines similar to the semiempirical method of Griem (1968) for ion lines is presented. This formula is a simplification of the quantum-mechanical classical path impact theory and can be used for complicated atoms for which detailed calculations are not readily available, provided that the effective position of the closest interacting level is known. The expression does not require the use of a computer. The formula has been applied to a limited number of neutral lines of interest, and the width obtained is compared with the much more complete calculations of Bennett and Griem (1971). The agreement generally is well within 50% of the published value for the lines investigated. Comparisons with other formulas are also made. In addition, a simple estimate for the ion-broadening parameter is given.

Freudenstein, S. A.↗

Mechanism of Quantum Speedup in Novel Population Transfer Protocol for Binary Optimization Problems

We consider a novel quantum population transfer protocol to solve binary optimization problems that exploits quantum many-body dynamics in the delocalized regime. Hard optimization problems are characterized by energy landscape with a large number of local minima separated by large Hamming distances which scale with the problem size. This landscape gives rise to an interesting computational primitive: given an initial bit-string, we are to produce other bit-strings within certain narrow range of energies around the initial state. We consider a specific model we call "impurity band": a system of n qubits in a transverse field, where a number of bitstrings $M<<2^n$ selected at random are assigned random energies distributed in a narrow window of width $W<<1$ around the mean energy $-n$. We demonstrate the existence of the many-body delocalized regime in this model when the spectrum of the model splits into many-body minibands, and a typical eigenstate wave function is a superposition of peaks centered at a large number of local minima. The typical width of the minibands in energy determines the efficiency of the population transfer protocol. We demonstrate theoretically that the population transfer protocol achieves Grover type speedup in the unstructured impurity band model.

Kechedzhi, Kostyantyn↗

The last Balmer line and H gamma in model B stars

Profiles of the last few Balmer lines (H12-H27) and the full profiles of the H gamma line were computed for a grid of hydrogen line blanketed model atmospheres. The use of the last hydrogen line and the equivalent width of H gamma provide a quick means of estimating the effective temperature and surface gravity of B stars. Regression curves relating the quantum number of the last hydrogen line to the electron density in the model atmosphere are given. Futhermore, it is shown that the difference in the gravity determination deduced from H gamma equivalent widths using the Edmonds-Schuter-Wells formalism and the Griem wing formulae is, at worst, 0.18 in the common logarithm.

Fischel, D.↗

Infrared CO line for the X 1 Sigma(+) state

A complete line list with improved accuracy for all the rotation-vibration transitions of the fundamental, first, and second overtone bands up to v = 20 and J = 149 of the gradual state X 1 Sigma(+) of the seven CO isotopes -- (12)C(16)O, (13)C(16)O, (12)C(17)O, (12)C(18)O, (13)C(18)O, (14)C(16)O, and (13)c(17)O -- is made available to the astronomical community. A line list of the pure rotational transitions up to v = 5 and J = 60 is also made available for these seven isotopes. This line list contains the transition frequency, the lower state energy, the Einstein A-value, the g f-value, the transition strength at 3000 K or 1000 K for the pure rotational transitions, the expectation value of the effective dipole moment operator, and the quantum numbers of each transition. Individual partition functions are reported in the temperature range of 500 to 10,000 K. This line list is available as four text files from the author using an anonymous file transfer protocol (ftp) transfer and in computer-readable form in the AAS CD-ROM Series, Vol. 3.

Goorvitch, D.↗