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NASA NTRS1999

Trace Chemistry

The goals of the trace chemistry group were to identify the processes relevant to aerosol and aerosol precursor formation occurring within aircraft gas turbine engines; that is, within the combustor, turbine, and nozzle. The topics of discussion focused on whether the chemistry of aerosol formation is homogeneous or heterogeneous; what species are important for aerosol and aerosol precursor formation; what modeling/theoretical activities to pursue; what experiments to carry out that both support modeling activities and elucidate fundamental processes; and the role of particulates in aerosol and aerosol precursor formation. The consensus of the group was that attention should be focused on SO2, SO3, and aerosols. Of immediate concern is the measurement of the concentration of the species SO3, SO2, H2SO4 OH, HO2, H2O2, O, NO, NO2, HONO, HNO3, CO, and CO2 and particulates in various engines, both those currently in use and those in development. The recommendation was that concentration measurements should be made at both the combustor exit and the engine exit. At each location the above species were classified into one of four categories of decreasing importance, Priority I through IV, as follows: Combustor exit: Priority I species - SO3:SO2 ratio, SO3, SO2, and particulates; Priority II species: OH and O; Priority III species - NO and NO2; and Priority IV species - CO and CO2. For the Engine exit: Priority I species - SO3:SO2 ratio, SO3, SO2,H2SO4, and particulates; Priority II species: OH,HO2, H2O2, and O; Priority III species - NO, NO2, HONO, and HNO3; and Priority IV species - CO and CO2. Table I summarizes the anticipated concentration range of each of these species. For particulate matter, the quantities of interest are the number density, size distribution, and composition. In order to provide data for validating multidimensional reacting flow models, it would be desirable to make 2-D, time-resolved measurements of the concentrations of the above species and, in addition, of the pressure, temperature, and velocity. A near term goal of the experimental program should be to confirm the nonlinear effects of sulfur speciation, and if present, to provide an explanation for them. It is also desirable to examine if the particulate matter retains any sulfur. The recommendation is to examine the effects on SOx production of variations in fuel-bound sulfur and aromatic content (which may affect the amount of particulates formed). These experiments should help us to understand if there is a coupling between particulate formation and SO, concentration. Similarly, any coupling with NOx can be examined either by introducing NOx into the combustion air or by using fuel-bound nitrogen. Also of immediate urgency is the need to establish and validate a detailed mechanism for sulfur oxidation/aerosol formation, whose chemistry is concluded to be homogeneous, because there is not enough surface area for heterogeneous effects. It is envisaged that this work will involve both experimental and theoretical programs. The experimental work will require, in addition to the measurements described above, fundamental studies in devices such as flow reactors and shock tubes. Complementing this effort should be modeling and theoretical activities. One impediment to the successful modeling of sulfur oxidation is the lack of reliable data for thermodynamic and transport properties for several species, such as aqueous nitric acid, sulfur oxides, and sulfuric acid. Quantum mechanical calculations are recommended as a convenient means of deriving values for these properties. Such calculations would also help establish rate constants for several important reactions for which experimental measurements are inherently fraught with uncertainty. Efforts to implement sufficiently detailed chemistry into computational fluid dynamic codes should be continued. Zero- and one-dimensional flow models are also useful vehicles for elucidating the minimal set of species and reactions that must be included in two- and three-dimensional modeling studies.

Radhakrishnan, Krishnan↗

NASA NTRS2013

Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O−H stretch of NNOH(+) is 3330.91 cm(exp−1), and the vibrational configuration interaction computed result is 3330.9 cm(exp−1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

fundamental vibrational frequencies↗

NASA NTRS1997

Novel Highly Parallel and Systolic Architectures Using Quantum Dot-Based Hardware

VLSI technology has made possible the integration of massive number of components (processors, memory, etc.) into a single chip. In VLSI design, memory and processing power are relatively cheap and the main emphasis of the design is on reducing the overall interconnection complexity since data routing costs dominate the power, time, and area required to implement a computation. Communication is costly because wires occupy the most space on a circuit and it can also degrade clock time. In fact, much of the complexity (and hence the cost) of VLSI design results from minimization of data routing. The main difficulty in VLSI routing is due to the fact that crossing of the lines carrying data, instruction, control, etc. is not possible in a plane. Thus, in order to meet this constraint, the VLSI design aims at keeping the architecture highly regular with local and short interconnection. As a result, while the high level of integration has opened the way for massively parallel computation, practical and full exploitation of such a capability in many applications of interest has been hindered by the constraints on interconnection pattern. More precisely. the use of only localized communication significantly simplifies the design of interconnection architecture but at the expense of somewhat restricted class of applications. For example, there are currently commercially available products integrating; hundreds of simple processor elements within a single chip. However, the lack of adequate interconnection pattern among these processing elements make them inefficient for exploiting a large degree of parallelism in many applications.

Fijany, Amir↗

NASA NTRS1982

Rotational and vibrational spectra of ethynol from quantum-mechanical calculations

It is noted that ethynol (HCCOH), despite the theoretical prediction of its stability to tautomerization to ketene, has thus far not been observed. It is shown here that the identification of this unknown molecule, both in space and in the laboratory, can be aided by an ab initio calculation of spectroscopic parameters. At the HF/3-21G level, harmonic vibrational frequencies are computed by way of analytic second differentiation of the Hartee-Fock (HF) energy with respect to the nuclear coordinates. After applying an empirical scale factor, the resultant frequencies are (per cm) 473, 517, 773, 841, 1003, 1217, 2206, 3285, and 3418. The computed dipole moment at the CISD/DZ+P level is 1.79 D. At the CISD+Q/DZ+P level, the molecule's rotational constants are determined. After scaling by empirical correction factors, they are used in deriving the 4(04) - 3(03) frequency of 76.81 + or - 0.3 GHz with a triplet splitting of 0.30 + or - 0.01 GHz. The triplet splitting involves 4(14) - 3(13) and 4(13) - 3(12) relative to the 4(04) - 3(03) transition as the central line.

Defrees, D. J.↗

NASA NTRS1974

Rotational excitation of HCN by collisions

Rate constants for the rotational excitation of HCN by collisions with He atoms at temperatures below 100 K were computed from first principles and are presented in tabular form. The potential energy surface was obtained by using the uniform electron gas model of Gordon and Kim (1972) and then joined smoothly to the asymptotic long-range perturbation theory potential valid at large separations. Quantum close-coupling theory was used to analyze the collision dynamics. Individual rates are believed to be accurate to within 50% above 30 K and within a factor of two below 20 K. The results should be extendable to excitation by collision with H2 and may therefore be of value in the study of interstellar clouds.

Green, S.↗

NASA NTRS1991

MDO can help resolve the designer's dilemma

Multidisciplinary design optimization (MDO) is presented as a rapidly growing body of methods, algorithms, and techniques that will provide a quantum jump in the effectiveness and efficiency of the quantitative side of design, and will turn that side into an environment in which the qualitative side can thrive. MDO borrows from CAD/CAM for graphic visualization of geometrical and numerical data, data base technology, and in computer software and hardware. Expected benefits from this methodology are a rational, mathematically consistent approach to hypersonic aircraft designs, designs pushed closer to the optimum, and a design process either shortened or leaving time available for different concepts to be explored.

Sobieszczanski-Sobieski, Jaroslaw↗

NASA NTRS1995

Analysis of ocean color components within stratified and well-mixed waters of the western English Channel

In situ pigment and dissolved organic carbon (DOC) data from two distinct hydrographic regions of the western English Channel are used to explore the possible marine DOC contamination of the past satellite estimates of phytoplankton biomass. To compare with field measurements, the individual spectral contributions of DOC, pigments, and water to the total diffuse attenuation coefficient, K(sub par), are summed on a quantum basis within stratified waters near Plymouth, England; and for the spectrally averaged diffuse attenuation coefficient, K(sub d), on an energy basis within tidally mixed waters near Roscoff, France. In addition, coastal zone color scanner (CZCS) images from 1979 to 1986 were used to compute DOC concentrations for comparison with in situ values. Our analysis suggests that almost 50% of the color signal of satellite-sensed pigments may be attributed to absorption by marine colored DOC (CDOC) within the English Channel. These results compare favorably to the in situ DOC measurements off Plymouth, but not to off-Roscoff measurements, suggesting that there may be more CDOC in the stratified waters and more nonabsorbing DOC in the tidally mixed waters.

Hochmann, Herschel T.↗

NASA NTRS1976

A physical comparison of a fluoroscopic CAT system and the EMI head scanner

A quantitative comparison of the capabilities to produce computerized tomograms was made between the EMI head scanner and reconstructions from images provided by a large screen low light level-TV camera fluoroscopic system. A phantom made from lucite containing rods of various materials and sizes was used. The computer printout of each was analyzed and a correlation of 0.8 was noted between the results of both systems. The differential attenuation detectability of the fluoroscopic system was found to be comparable to or better than the EMI unit. As expected from a consideration of the quantum statistics for each system, the noise in the obtained reconstructions was also comparable. It is concluded that such a fluoroscopic system performs favorably when compared to the presently available commercial systems.

Baily, N. A.↗

NASA NTRS1991

Theoretical molecular studies of astrophysical interest

When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).

Flynn, George↗

NASA NTRS1995

Reliability assessment of multiple quantum well avalanche photodiodes

The reliability of doped-barrier AlGaAs/GsAs multi-quantum well avalanche photodiodes fabricated by molecular beam epitaxy is investigated via accelerated life tests. Dark current and breakdown voltage were the parameters monitored. The activation energy of the degradation mechanism and median device lifetime were determined. Device failure probability as a function of time was computed using the lognormal model. Analysis using the electron beam induced current method revealed the degradation to be caused by ionic impurities or contamination in the passivation layer.

Yun, Ilgu↗

NASA NTRS1996

Computational Materials Research

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Hinkley, Jeffrey A.↗

NASA NTRS2009

NASA Tech Briefs, May 2009

Topics covered include: Valve-"Health"-Monitoring System; Microstrip Antenna for Remote Sensing of Soil Moisture and Sea Surface Salinity; Biomedical Wireless Ambulatory Crew Monitor; Wireless Avionics Packet to Support Fault Tolerance for Flight Applications; Aerobot Autonomy Architecture; Submillimeter Confocal Imaging Active Module; Traveling-Wave Maser for 32 GHz; System Synchronizes Recordings from Separated Video Cameras; Piecewise-Planar Parabolic Reflectarray Antenna; Reducing Interference in ATC Voice Communication; EOS MLS Level 1B Data Processing, Version 2.2; Auto-Generated Semantic Processing Services; Geospatial Authentication; Maneuver Automation Software; Event Driven Messaging with Role-Based Subscriptions; Estimating Relative Positions of Outer-Space Structures; Fabricating PFPE Membranes for Capillary Electrophoresis; Linear Actuator Has Long Stroke and High Resolution; Installing a Test Tap on a Metal Battery Case; Fabricating PFPE Membranes for Microfluidic Valves and Pumps; Room-Temperature-Cured Copolymers for Lithium Battery Gel Electrolytes; Catalysts for Efficient Production of Carbon Nanotubes; Amorphous Silk Fibroin Membranes for Separation of CO2; "Zero-Mass" Noninvasive Pressure Transducers; Radial-Electric-Field Piezoelectric Diaphragm Pumps; Ejector-Enhanced, Pulsed, Pressure-Gain Combustor; Suppressing Ghost Diffraction in E-Beam-Written Gratings; Target-Tracking Camera for a Metrology System; Polarimetric Imaging using Two Photoelastic Modulators; Miniature Wide-Angle Lens for Small-Pixel Electronic Camera; Modal Filters for Infrared Interferometry; Mo(3)Sb(7-x)Te(x) for Thermoelectric Power Generation; Two-Dimensional Quantum Model of a Nanotransistor; Scanning Miniature Microscopes without Lenses; Manipulating Neutral Atoms in Chip-Based Magnetic Traps; Expansion Compression Contacts for Thermoelectric Legs; Processing Electromyographic Signals to Recognize Words; Physical Principle for Generation of Randomness; DSN Beowulf Cluster-Based VLBI Correlator; Hybrid NN/SVM Computational System for Optimizing Designs; Criteria for Modeling in LES of Multicomponent Fuel Flow; Computerized Machine for Cutting Space Shuttle Thermal Tiles; Orbiting Depot and Reusable Lander for Lunar Transportation; FPGA-Based Networked Phasemeter for a Heterodyne Interferometer; Aquarius Digital Processing Unit; Three-Dimensional Optical Coherence Tomography; Benchtop Antigen Detection Technique using Nanofiltration and Fluorescent Dyes; Isolation of Precursor Cells from Waste Solid Fat Tissue; Identification of Bacteria and Determination of Biological Indicators; Further Development of Scaffolds for Regeneration of Nerves; Chemically Assisted Photocatalytic Oxidation System; Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications; Crashworthy Seats Would Afford Superior Protection; Open-Access, Low-Magnetic-Field MRI System for Lung Research; Microfluidic Mixing Technology for a Universal Health Sensor; Microfluidic Extraction of Biomarkers using Water as Solvent; Microwell Arrays for Studying Many Individual Cells; Droplet-Based Production of Liposomes; and Identifying and Inactivating Bacterial Spores

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NASA NTRS2001

Computational Nanotechnology of Materials, Electronics and Machines: Carbon Nanotubes

This report presents the goals and research of the Integrated Product Team (IPT) on Devices and Nanotechnology. NASA's needs for this technology are discussed and then related to the research focus of the team. The two areas of focus for technique development are: 1) large scale classical molecular dynamics on a shared memory architecture machine; and 2) quantum molecular dynamics methodology. The areas of focus for research are: 1) nanomechanics/materials; 2) carbon based electronics; 3) BxCyNz composite nanotubes and junctions; 4) nano mechano-electronics; and 5) nano mechano-chemistry.

Srivastava, Deepak↗

NASA NTRS2004

Application of Simulated Annealing and Related Algorithms to TWTA Design

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.

Radke, Eric M.↗

NASA NTRS2007

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗

NASA NTRS1978

Theoretical study of HSiO/+/ and HOSi/+/

Results are reported for quantum-mechanical studies of the ions HSiO(+) and HOSi(+). The equilibrium geometries, rotation constants, and relative stabilities of these ions are determined using the matrix Hartree-Fock model with a basis set of Slater exponential functions. Optimum bond lengths are calculated, and an empirical correction to the computed bond lengths is introduced. The isomer HOSi(+) is found to be more stable than HSiO(+). A frequency of 35.77 GHz is obtained for the J = 1-0 transition of HOSi(+) by assuming that the vibration-rotation interaction constants for this isomer are the same as those for HCP.

Wilson, S.↗

NASA NTRS1985

Modeling of pressure-induced far-infrared absorption spectra Molecular hydrogen pairs

Meyer et al. (1985) have calculated the accurate induced dipole moment function of H2-H2 from first principles, using highly correlated wave functions for the first time in such work. The present paper is concerned with the collision-induced translational-rotational absorption coefficient for molecular hydrogen pairs, taking into account computations on the basis of the fundamental theory considered by Meyer et al. Data have been obtained for temperatures in the range from 40 to 300 K. Criteria are developed for choosing among various model line shapes. It is found that certain models are capable of approximating the quantum profiles closely, with rms errors of only a few percent.

Borysow, J.↗

NASA NTRS1993

Simulated rarefied entry of the Galileo probe into the atmosphere of Jupiter

Flow properties and aerodynamics are computed with a direct simulation Monte Carlo (DSMC) method for rarefied entry of the Galileo Probe into the atmosphere of Jupiter. Accurate predictions of vehicle drag coefficients are needed in order to assess atmospheric properties from the onboard Atmosphere Structure Experiment where highly-sensitive accelerometers will measure the drag force to within 10-6 barr during the initial entry phase at high altitudes. The corresponding flow rarefraction extends from the free molecule limit to the near continuum transition regime (Re less than 1000). Simulation results indicate that C(sub D) varies from 2.1 at the free molecule limit down to 1.6 at Re(infinity) = 1,000. Temperatures, densities, and internal energies throughout the flow field were also computed at each altitude ranging from 735 km to 353 km above the 1 barr level in the Jovian atmosphere. Surface heating and temperatures of the probe were computed directly in the DSMC code by assuming radiative equilibrium. Material response was re-asssessed accurately during entry by accounting for conductivity, heat capacity, and pyrolysis which led to surface material mass efflux several times that of the freestream mass influx. The simulation also accounted for the quantum nature of the rotational energy mode of the dominant atmospheric species H2 through partial internal excitation in the freestream gas.

Hass, Brian L.↗