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NASA NTRS1986

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.↗

NASA NTRSDate not supplied

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↗

NASA NTRS1993

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.↗

NASA NTRSDate not supplied

Experimental and Theoretical Needs for the JWST Early Release Science Program on Radiative Feedback from Massive Stars (PDRs4ALL): III. A Quantum Chemistry Perspective

Massive stars disrupt their natal molecular cloud material by dissociating molecules, ionizing atoms and molecules, and heating the gas and dust. These processes drive the evolution of interstellar matter in our Galaxy and throughout the Universe from the era of vigorous star formation at z=1-3 to the present day. Much of this interaction occurs in Photo- Dissociation Regions (PDRs) where far-ultraviolet photons of these stars create a largely neutral, but warm region of gas and dust. PDR emission dominates the IR spectra of starforming galaxies and provides a unique tool to study the physical and chemical processes that are relevant for inter- and circumstellar media including diffuse clouds, molecular cloud and protoplanetary disk surfaces, and starburst galaxies. The ERS program ID1288 is dedicated to provide template data as well as data processing and analysis tools for PDRs. To this end, it will observe the Orion Bar, the proto-typical PDR situated in the nearby Orion Nebula, using NIRSpec IFU, MIRI IFU, and NIRCAM and MIRI imaging. These observations will, for the first time, spatially resolve and perform a tomography of the PDR, revealing the individual IR spectral signatures from the key zones and sub-regions within the ionized gas, the PDR, and the molecular cloud. Quantum chemistry can be used to determine molecular data such as ionization potentials, chemical reaction rates, electronic spectra, dissociation energies, channels, and branching ratios, etc. These are often used in synergy with experiment to take advantage of the strengths of each approach. An area of active research is modeling the infrared (IR) emission spectra produced by PAH molecules, including the effects of anharmonicity. This will be important in the interpretation of JWST data which will yield higher-resolution spectral data compared to Spitzer or ISO. Quantum chemistry methods can compute accurate anharmonic IR absorption spectra of PAH molecules up to about 25 C atoms, and the results have been benchmarked against high-resolution experimental spectra. These feed into a quantum Monte Carlo (QMC) approach to generate temperature-dependent anharmonic IR emission spectra and then used to generate fully anharmonic cascade emission IR spectra of PAH molecules -- the very type of spectra that JWST will observe. Work continues to extend these methods to larger PAH molecules. We will discuss the current state of this work, as well as

Timothy Lee↗

NASA NTRS1972

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.↗

NASA NTRS1990

Spatial light modulators and applications III; Proceedings of the Meeting, San Diego, CA, Aug. 7, 8, 1989

Recent advances in the technology and applications of spatial light modulators (SLMs) are discussed in review essays by leading experts. Topics addressed include materials for SLMs, SLM devices and device technology, applications to optical data processing, and applications to artificial neural networks. Particular attention is given to nonlinear optical polymers, liquid crystals, magnetooptic SLMs, multiple-quantum-well SLMs, deformable-mirror SLMs, three-dimensional optical memories, applications of photorefractive devices to optical computing, photonic neurocomputers and learning machines, holographic associative memories, SLMs as parallel memories for optoelectronic neural networks, and coherent-optics implementations of neural-network models.

Efron, Uzi↗

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 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

Source record↗

NASA NTRS2016

A Physics-Based Approach to Hypersonic Nonequilibrium Chemistry

NASA has undertaken a concerted effort to generate a complete model for the chemical reactions and other collisional processes that take place in the bow shock layer and wake of spacecraft entering the atmospheres of Earth and Mars. This new model is based on first-principles physics calculations: interaction potentials between colliding species obtained from accurate quantum mechanics calculations and reaction rate coefficients and cross sections based on classical mechanics simulations of heavy particle collisions.This presentation will give an introduction to the underlying theory and computational methods used in this work and describe the range of chemical and physical processes that take place in the close vicinity of spacecraft during atmospheric entry. I will also present some of our recent results for reactions involving nitrogen, carbon monoxide and CO2.

Jaffe, Richard↗

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 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 NTRSDate not supplied

Impact of NASA’s Entry Systems Modeling Project on Planetary Mission Design

Planetary missions continue to grow larger and more complex. Furthermore, the current focus on human exploration of the Moon and Mars, as well as Mars Sample Return(MSR), place increas-ingly stringent requirements on the reliability of the entry, descent, and landing (EDL) system that ensures the safe delivery of payload or crew to their destination. Planetary EDL is an area in which mission designers are critically reliant on modeling and simulation to demonstrate the reliability of the system, as there are no ground facilities that are able to fully test these systems in a flight-relevant environment. NASA’s state-of-the-art modeling and simulation capability must continually evolve to meet the needs of the next generation of planetary EDL. To accomplish this aim, NASA’s Entry Systems Modeling (ESM) Project was formed in 2013and is funded bythe Space Technology Mission Directorate(STMD) and Science Mission Directorate (SMD). ESM is the Agency’s only cross-cutting effort for advancing entry systems modeling and simulation capabilities across a range of technical disciplines and Solar System destinations. ESM is a portfolio project covering a variety of mid-TRL research efforts within four core EDL-related areas of investment: (1) Thermal protection material modeling, (2) Shock layer kinetics and radiation, (3) Aerosciences, and (4) Guidance, navigation, and con-trol. The material modeling group creates detailed material response modelsof thermal protection systems (TPS)from the micro to macro scale, and at the fun-damental and engineering levels. Shock layer kinetics and radiation focuses on radiative heating of space-craft, quantum chemistry and benchmark experiments for validation.Aerosciences is a broad research area that impacts many aspects of entry systems, including parachutes, aerodynamics, and turbulent heating augmentation due to TPS roughness.The guidance, navigation,and control effort under ESM is expanding the capabilities of NASA’s main flight mechanics tool, POST2, for use on high-performance computing architectures and to generalize interoperability with external applications for more detailed end-to-end simula-tion.In addition, several focusedresearch topics have been approvedto augment ESM’s core portfolio. These include efforts for deep post-flight analysis of Mars 2020/MEDLI2 flight data; development ofTPS failure models; improvement of hypersonic wakeflow models; and a recently concluded effort to provide material response models for NuSil-coated PICA heat-shield material. This presentation will discuss each of these investment areas and demonstrate via real mission examples how advances to the state-of-the-art enabled by ESM are directly impacting the missions of today and tomorrow, including InSight, Mars 2020, Mars Sample Return, Orion, and Dragonfly.

Entry Systems Modeling↗

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 NTRSDate not supplied

Improved Fermion Hamiltonians for Quantum Simulations

Constructing improved hamiltonians for gauge theories coupled to fermonic matter will be important for improving continuum limit extrapolations of quantum computations. In this talk we will present a formulation for simulating ASQTAD fermions for lattice computation and provide fault tolerant resource costs in terms of primitive group operations. We additionally show that the scaling of energies with respect to the lattice spacing are better than for the unimproved Hamiltonian for toy models.

Erik Joseph Gustafson↗

NASA NTRSDate not supplied

Improved Fermion Hamiltonians for Quantum Simulations

Erik Gustafson↗

NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗

NASA NTRS1999

Quantum Model of Emerging Grammars

A special class of quantum recurrent nets simulating Markov chains with absorbing states is introduced. The absorbing states are exploited for pattern recognition: each class of patterns, each combination of patterns acquires its own meaning.

Quantum computing Markov chains↗