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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Mean excitation energies for stopping powers in various materials composed of elements hydrogen through argon

The local plasma model is used to study the effects of the chemical and physical state of a medium on its stopping power. The relationship between that model and a more exact quantum treatment of bound systems is elucidated by examining related quantities in both theories for the case of one and two-electron systems. Atomic mean excitation energies and straggling parameters in the local plasma model are compared with the accurate calculations of Inokuti et al. (1975, 1978, 1981). The use of the Gordon-Kim electron gas model of molecular bonding is used to determine the effects of covalent chemical bond shifts on the mean excitation energies for elements of the first two rows. Calculations of mean excitation energies of ionic bonded substances are presented, and the mean excitation energies of metals are discussed.

Wilson, J. W.↗
NASA NTRS1988

Computed potential energy surfaces for chemical reactions

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Walch, Stephen P.↗
NASA NTRS2020

A new model of monodeuterated ethane (C2H5D) spectrum: Enabling sensitive constraints on the D/H in ethane emission in comets

Similar to ethane (C2H6), monodeuterated ethane (C2H5D) has a bright series of Q-branches in the CH stretch region, between about 2960 - 3020 cm (3.38 - 3.31 µm). As the progressions in the different isotopes are slightly offset from one another, the new C2H5D model enables sensitive constrains of the D/H ratio in spectra from comets, in organics across the Solar System and beyond. Specifically, the D/H ratio of organic molecules in comets is a critical cosmogenic indicator, which not only provides insights into the formation processes of our Solar System, but also allows for a test of our understanding of solid-state astrochemistry. High D/H ratios are predicted in a number of astrochemical models, which can be benchmarked using the new spectroscopic information of C2H5D and C2H6. We present a quantum band model for C2H5D in the mid-infrared. Our model is based on rotationally resolved spectra of C2H5D and C2H6 obtained at 85K between 2050 - 3050 per cm (4.88 - 3.28 µm) using a Bruker IFS-125HR equipped with a cryogenic Herriott cell at JPL. High-level quantum chemical calculations were carried out at the CCSD(T)/ANO1 level of theory to aid vibrational assignments, with the anharmonic frequencies and vibrational corrections determined from second-order vibrational perturbation theory (VPT2). As a first demonstration of the applicability of the model, we obtained a stringent upper limit to the organic D/H ratio (18.2 VSMOW) in comet C/2007 W1 (Boattini) from high resolution fluorescence spectra obtained with Keck/NIRSPEC.

Kirstin D. Doney↗
NASA NTRS2022

Control Implemented on Quantum Computers: Effects of Noise, Non-Determinism, and Entanglement

Quantum computing has advanced in recent years to the point that there are now some quantum computers and quantum simulators available to the public for use. In addition, quantum computing is beginning to receive attention within the process systems engineering community for directions such as machine learning and optimization. A logical next step for its evaluation within process systems engineering is for control, specifically, for computing control actions to be applied to process systems. In this work, we provide some initial studies regarding the implementation of control on quantum computers, including the implementation of a single-input/single-output proportional control law on a quantum simulator with noise, evaluation of potential impacts of non-determinism on theory for advanced control laws, and discussion of consequences of the way that entanglement works for next-generation manufacturing communication objectives.

Kip Nieman↗
NASA NTRS1974

Application of wave mechanics theory to fluid dynamics problems: Boundary layer on a circular cylinder including turbulence

The application of the elements of quantum (wave) mechanics to some special problems in the field of macroscopic fluid dynamics is discussed. Emphasis is placed on the flow of a viscous, incompressible fluid around a circular cylinder. The following subjects are considered: (1) the flow of a nonviscous fluid around a circular cylinder, (2) the restrictions imposed the stream function by the number of dimensions of space, and (3) the flow past three dimensional bodies in a viscous fluid, particularly past a circular cylinder in the symmetrical case.

Krzywoblocki, M. Z. V.↗
NASA NTRS1969

Quantum optics or quantum electronics.

Quantum optics or electronics, discussing electromagnetic waves control and interactions with matter, maser oscillators theory and characteristics, nonlinear optics, induced transparency, etc

Townes, C. H.↗
NASA NTRS1972

Study of optimum methods of optical communication

Optimum methods of optical communication accounting for the effects of the turbulent atmosphere and quantum mechanics, both by the semi-classical method and the full-fledged quantum theoretical model are described. A concerted effort to apply the techniques of communication theory to the novel problems of optical communication by a careful study of realistic models and their statistical descriptions, the finding of appropriate optimum structures and the calculation of their performance and, insofar as possible, comparing them to conventional and other suboptimal systems are discussed. In this unified way the bounds on performance and the structure of optimum communication systems for transmission of information, imaging, tracking, and estimation can be determined for optical channels.

Harger, R. O.↗
NASA NTRS1983

Quantum shot noise in tunnel junctions

The current and voltage fluctuations in a normal tunnel junction are calculated from microscopic theory. The power spectrum can deviate from the familiar Johnson-Nyquist form when the self-capacitance of the junction is small, at low temperatures permitting experimental verification. The deviation reflects the discrete nature of the charge transfer across the junction and should be present in a wide class of similar systems.

Ben-Jacob, E.↗
NASA NTRS1995

Coherent state constructions of bases for some physically relevant group chains

Rotor coherent state constructions are given for the Wigner supermultiplet SU(4) contains SU(2)xSU(2) and for the special irreducible representations (N0) of the SO(5) contains SO(3) contains SO(2) group chain in exact parallel with the rotor coherent state construction for the SU(3) contains SO(3) contains SO(2) case given by Rowe, LeBlanc,, and Repka. Matrix elements of the coherent state realizations of the group generators are given in all cases by very simple expressions in terms of angular momentum Wigner coefficients involving intrinsic projection labels K. The K-matrix technique of vector coherent state theory is used to effectively elevate these K labels to the status of good quantum numbers. Analytic expressions are given for the (K K*)-matrices for many of the more important irreducible representations.

Hecht, Karl T.↗
NASA NTRS1999

Recent Development on O(+) - O Collision Frequency and Ionosphere-Thermosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the momentum transfer between the ionosphere and the thermosphere. There has been a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency: the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. We now have applied three independent statistical methods to the observational data, obtained at the MIT/Millstone Hill Observatory, consisting of two sets A and B. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. The three statistical methods lead to an average for the ratio of the empirical to the theoretical values equal to 0.98, with an uncertainty of +/-8%, resolving the old discrepancy between theory and observation. The Hines statistics, and the lognormal distribution statistics, both give lower and upper bounds for the Set A equal to 0.89 and 1.02, respectively. The related bounds for the Set B are 1.06 and 1.17. The average values of these bounds thus bracket the ideal value of the ratio which should be equal to unity. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11%. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗
NASA NTRS2001

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Numerical Results - 2

We present numerical results of the diffusion coefficients (DCs) in the coupled diffusion model derived in the preceding paper for a semiconductor quantum well. These include self and mutual DCs in the general two-component case, as well as density- and temperature-related DCs under the single-component approximation. The results are analyzed from the viewpoint of free Fermi gas theory with many-body effects incorporated. We discuss in detail the dependence of these DCs on densities and temperatures in order to identify different roles played by the free carrier contributions including carrier statistics and carrier-LO phonon scattering, and many-body corrections including bandgap renormalization and electron-hole (e-h) scattering. In the general two-component case, it is found that the self- and mutual- diffusion coefficients are determined mainly by the free carrier contributions, but with significant many-body corrections near the critical density. Carrier-LO phonon scattering is dominant at low density, but e-h scattering becomes important in determining their density dependence above the critical electron density. In the single-component case, it is found that many-body effects suppress the density coefficients but enhance the temperature coefficients. The modification is of the order of 10% and reaches a maximum of over 20% for the density coefficients. Overall, temperature elevation enhances the diffusive capability or DCs of carriers linearly, and such an enhancement grows with density. Finally, the complete dataset of various DCs as functions of carrier densities and temperatures provides necessary ingredients for future applications of the model to various spatially inhomogeneous optoelectronic devices.

Li, Jianzhong↗
NASA NTRS1998

Energetics and Dynamics of GaAs Epitaxial Growth via Quantum Wave Packet Studies

The dynamics of As(sub 2) molecule incorporation into the flat Ga-terminated GaAs(100) surface is studied computationally. The time-dependent Schrodinger equation is solved on a two-dimensional potential energy surface obtained using density functional theory calculations. The probabilities of trapping and subsequent dissociation of the molecular As(sub 2) bond are calculated as a function of beam translational energy and vibrational quantum number of As(sub 2).

Dzegilenko, Fedor N.↗
NASA NTRS1999

Recent Development on O(+)-O Collision Frequency and Ionosphere-Middle Atmosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the transfer of energy between the solar radiation and the thermosphere. There were a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency, and the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. Similarly, recently three independent statistical methods were applied to the empirical determination of this frequency. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. It will be shown that the old statistical method for this determination contained accumulative errors, leading to a larger value for this ratio. The recent improvements lead to an average value of the empirical to the theoretical ratio equal to 0.98, with an uncertainty of +/- 8%, resolving the old discrepancy between theory and observations. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11 %. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗
NASA NTRS1987

Primary quantum yields of NO2 photodissociation

The quantum yields of formation of NO, O2, and NO2 loss are measured for NO2 vapor at low pressures (0.13-0.30 torr) irradiated at 334-405 nm wavelengths and temperature in the range 273-370 K in order to study the primary quantum efficiencies of NO2 photodecomposition. The temperature and wavelength dependences of the primary quantum efficiencies are examined. It is observed that the primary quantum efficiencies increase rapidly from near zero at 424 nm to near unity for excitation at wavelengths less than 394 nm. The theory of Pitts et al. (1964) that the energy deficiency for photodissociation of NO2 excited at wavelengths greater than 397.9 nm is due to the rotational and vibrational energy of the NO2 molecules is confirmed by the data. Values for the primary quantum yields of NO2 photodecomposition as a function of wavelength are presented.

Gardner, Edward P.↗