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NASA NTRS1993

Molecular processes in comets

Classical trajectory calculations of the cross sections for vibrational and rotational energy exchange in direct and reactive collisions of hydrogen atoms and hydrogen molecules have been carried out. To test the sensitivity, three potential energy surfaces have been used. For the exchange transitions which occur at small internuclear distances, the rate coefficients for the three surfaces agree quite well. For the direct transitions, there are significant differences for the pure rotational transitions from j=0 to 2 and from j=1 to j=3 in which there is no change in vibration. For higher j the differences tend to disappear, suggesting that the rotational angular momentum can couple to the orbital angular momentum to overcome the centrifugal barrier. Complete numerically exact quantum mechanical calculations for the process in which vJ changes have been performed. Dr. M. A'Hearn has provided data on the fluorescent population of the NH rotational and fine-structure levels from which we should be able to predict accurate photodissociation lifetimes. The distribution rate of C2 is being investigated. A review of H3(+) in terrestrial and extraterrestrial environments was prepared for a volume of Advances in Atomic, Molecular and Optical Physics.

Dalgarno, A.↗

NASA NTRS1998

Ultrafast Modulation and Switching of Quantum-Well Lasers using Terahertz Fields

Modulation and switching of semiconductor lasers are important for laser-based information technology. Typically the speed of modulation and switching is limited by interband processes such as stimulated and spontaneous recombinations which occur on a nanosecond time scale. This is why the diode laser modulation has been restricted to tens of GHz. Modulation at higher speed is highly desirable as the information technology enters into the so-called tera-era. In this paper, we study the possibility of utilizing THz-field-induced plasma heating to modulate quantum-well lasers. This is a timely study since, with the advancement of THz solid-state sources and free-electron lasers, THz physics and related technology is currently coming out of its infancy. The investigation of interplaying THz and optical fields is also of intruiging fundamental interest. First, we introduce theoretical plasma heating results for the quantum-well optical amplifier in the presense of an intense half-cycle THz pulse. The heated carrier distributions are then utilized to calculate the THz-pulse-induced change in refractive index and gain profile. Since the electron-hole-plasma is heated using intraband transitions, we circumvent the usual complications due to an overall change in density, and the nonlinear recovery is governed solely by the carrier-LO-phonon interactions, typically 5 ps for a complete recovery. This procedure implies THz and sub-THz switching and recovery rates, respectively; using either gain modulation or index modulation. Plasma heating via steady-state THz fields is also studied. Finally, numerical simulation of a coupled set of equations to investigate the THz modulation based on a simplified model for quantum-well lasers is presented. Our results show that a semiconductor laser can be modulated at up to 1 THz with little distortion with a THz field amplitude at the order of a few kV/cm. Laser responses to a change in THz frequency will be shown. Constraints, practicalities, and applications will be discussed.

Ning, Cun-Zheng↗

NASA NTRS2014

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗

NASA NTRS1994

New calculations on the ion-molecule processes C2H2(+) + H2 --> C2H3(+) + H and C2H2(+) + H2 --> C2H4+

New high-level quantum chemical calculations have been undertaken to understand the rates and mechanisms of the reactive and associative channels for the reactants C2H2(+) + H2. The reactive channel, which produces C2H3(+) + H, has been shown to be slightly endothermic, confirming earlier calculations at a somewhat lower level and in agreement with some recent experimental work. The associative channel, leading to C2H4+, has been shown to proceed via a transition state with negative energy relative to the reactants, so that association is predicted to be efficient. This result is in conflict with an earlier theoretical study but in agreement with low-temperature experimental measurements.

NASA Discipline Exobiology↗

NASA NTRS1984

Fundamental Equations of the LIF Hydroxyl Measurements, Appendix a

The equation relating OH concentration to the observed detector count rate for a given laser flux is defined. That equation, which will be referred to henceforth as the central equation for absolute sensitivity, will be cast in terms of standard spectroscopic quantities such as oscillator strengths, Hoenl-London factors, rotational and vibrational quantum numbers, etc., such that it may be tested directly under laboratory conditions. The working expressions used by each of the OH laser induced fluorescence (LIF) groups will be related to this central equation, thereby establishing a common language for the comparison of experimental results and the definition of LIF system performance. The relevant structural details of the OH radical via a spectroscopic description of the energy levels and transitions employed in the LIF method are detailed. The central equation relating observed count rate to absolute concentration will be derived, and that equation will be related to the observed quantities cited by each of the experimental groups engaged in the measurement of OH in the Earth's atmosphere.

Source record↗

NASA NTRS1981

Long wavelength carbonyl sulfide photodissociation

The aeronomic implications of a preliminary observation of weak OCS photoabsorption above 270 nm are investigated. It is argued that the measured cross section is consistent with a forbidden transition in this wavelength region. Model calculations are made for the OCS photodissociation rates in daylight, the OCS and SO2 distributions in the upper atmosphere, and the budgets of sulfur in the stratosphere and OCS in the troposphere, assuming various extrapolations of the measured OCS absorption cross sections and quantum yields to longer wavelengths. It is shown that weak OCS absorption above 300 nm can have important consequences for all of these quantities. Laboratory and field experiments are identified which might lead to a better understanding of the atmospheric OCS cycle.

Turco, R. P.↗

NASA NTRS2003

Collective Excitations in InAs Well Intersubband Transitions

Intersubband transitions in semiconductor quantum well are studied using a density matrix theory that goes beyond the Hartree-Fock approximation by including the full second order electron-electron scattering terms in the polarization equation for the first time. Even though the spectral features remain qualitatively similar to the results obtained with dephasing rate approximation, significant quantitative changes result from such a more detailed treatment of dephasing. More specifically, we show how the interplay of the two fundamental collective excitations, the Fermi-edge singularity and the intersubband plasmon, leads to significant changes in lineshape as the electron density varies.

Li, Jian-Zhong↗

NASA NTRS1996

Technology Directions for the 21st Century, volume 1

For several decades, semiconductor device density and performance have been doubling about every 18 months (Moore's Law). With present photolithography techniques, this rate can continue for only about another 10 years. Continued improvement will need to rely on newer technologies. Transition from the current micron range for transistor size to the nanometer range will permit Moore's Law to operate well beyond 10 years. The technologies that will enable this extension include: single-electron transistors; quantum well devices; spin transistors; and nanotechnology and molecular engineering. Continuation of Moore's Law will rely on huge capital investments for manufacture as well as on new technologies. Much will depend on the fortunes of Intel, the premier chip manufacturer, which, in turn, depend on the development of mass-market applications and volume sales for chips of higher and higher density. The technology drivers are seen by different forecasters to include video/multimedia applications, digital signal processing, and business automation. Moore's Law will affect NASA in the areas of communications and space technology by reducing size and power requirements for data processing and data fusion functions to be performed onboard spacecraft. In addition, NASA will have the opportunity to be a pioneering contributor to nanotechnology research without incurring huge expenses.

Crimi, Giles F.↗

NASA NTRS1995

Theoretical study of hole initiated impact ionization in bulk silicon and GaAs using a wave-vector-dependent numerical transition rate formulation within an ensemble Monte Carlo calculation

In this paper, calculations of the hole initiated interband impact ionization rate in bulk silicon and GaAs are presented based on an ensemble Monte Carlo simulation with the inclusion of a wave-vector-dependent numerical transition rate formulation. The ionization transition rate is determined for each of the three valence bands, heavy, light, and split-off, using Fermi's golden rule with a two-body, screened Coulomb interaction. The dielectric function used within the calculation is assumed to be wave-vector-dependent. Calculations of the field-dependent impact ionization rate as well as the quantum yield are presented. It is found from both the quantum yield results and examination of the hole distribution function that the effective threshold energy for hole initiated impact ionization is relatively soft, similar to that predicted for the corresponding electron initiated ionization events occur more frequently than either heavy or split-offf initiated ionization events in bulk silicon over the applied electric field strengths examined here, 250-500 kV/cm. Conversely,in GaAs, the vast majority of hole initated ionization events originate from holes within the split-off band.

Oguzman, Ismail H.↗

NASA NTRS1989

Optical Communication with Semiconductor Laser Diode

Theoretical and experimental performance limits of a free-space direct detection optical communication system were studied using a semiconductor laser diode as the optical transmitter and a silicon avalanche photodiode (APD) as the receiver photodetector. Optical systems using these components are under consideration as replacements for microwave satellite communication links. Optical pulse position modulation (PPM) was chosen as the signal format. An experimental system was constructed that used an aluminum gallium arsenide semiconductor laser diode as the transmitter and a silicon avalanche photodiode photodetector. The system used Q=4 PPM signaling at a source data rate of 25 megabits per second. The PPM signal format requires regeneration of PPM slot clock and word clock waveforms in the receiver. A nearly exact computational procedure was developed to compute receiver bit error rate without using the Gaussion approximation. A transition detector slot clock recovery system using a phase lock loop was developed and implemented. A novel word clock recovery system was also developed. It was found that the results of the nearly exact computational procedure agreed well with actual measurements of receiver performance. The receiver sensitivity achieved was the closest to the quantum limit yet reported for an optical communication system of this type.

Davidson, Frederic↗

NASA NTRS1991

Can a man-made universe be achieved by quantum tunneling without an initial singularity?

Essentially all modern particle theories suggest the possible existence of a false vacuum state; a metastable state with an energy density that cannot be lowered except by means of a very slow phase transition. Inflationary cosmology makes use of such a state to drive the expansion of the big bang, allowing the entire observed universe to evolve from a very small initial mass. A sphere of false vacuum in the present universe, if larger than a certain critical mass, could inflate to form a new universe which would rapidly detach from its parent. A false vacuum bubble of this size, however, cannot be produced classically unless an initial singularity is present from the outset. The possibility is explored that a bubble of subcritical size, which classically would evolve to a maximum size and collapse, might instead tunnel through a barrier to produce a new universe. The tunneling rate using semiclassical quantum gravity is estimated, and some interesting ambiguities in the formulas are discovered.

Guth, Alan H.↗

NASA NTRS1995

Ho:Tm:Lu(3)Al(5)O(12) As An Infrared-Laser Material

Material selected on basis of quantum-mechanical modeling of lasing properties. Ho:Tm:Lu(3)Al(5)O(12) features relatively low thermal occupation of lower laser level because this level higher than corresponding levels of most other available laser materials. In addition, it has reasonably large effective cross section for stimulated emission because of contribution of several transitions around central strong transition. Yet another desirable property is its calculated rate of upconversion is lower than those of other laser materials. Inasmuch as upconversion detracts from efficiency of laser, this lower rate of upconversion is highly desirable.

Barnes, Norman P.↗

NASA NTRS2002

Photodissociation of Peroxynitric Acid in the Near-IR

Temperature-dependent near-IR photodissociation spectra were obtained for several vibrational overtone transitions of peroxynitric acid (HNO4) with a tunable OPO photolysis/OH laser-induced-fluorescence system. Band-integrated photodissociation cross-sections (definity integral of sigma(sub diss)), determined relative to that for the 3nu(sub 1), OH stretching overtone, were measured for three dissociative bands. Assuming unit quantum efficiency for photodissociation of 3nu(sub 1), we find 2nu(sub 1) + nu(sub 3)(8242/cm) = (1.21 x 10(exp -20) (independent of temperature), 2nu(sub 1) (6900/cm) = 4.09 x 10(exp 18) * e(sup (-826,5/T)) (295 K greater than T greater than 224 K), and nu(sub 1) + 2nu(sub 3) (6252/cm) = 1.87 x 10(exp -19) * e(sup (- 1410.7/T)) (278 K greater than T greater than 240 K) sq cm/molecule cm. The photodissociation cross-sections are independent of pressure over the range 2 to 40 Torr. Temperature-dependent quantum yields (phi) for these transitions were obtained using integrated absorption cross-sections (definity integral of sigma(sub abs)) of HNO4 overtone vibrations measured with a FTIR spectrometer. In the atmosphere, photodissociation in the infrared is dominated by excitation of the first overtone of the OH stretching vibration (2nu((sub 1)). Inclusion of all dissociative HNO4 overtone and combination transitions yields a daytime IR photolysis rate of approximately 1 x 10(esp -1)/s. This process significantly shortens the estimated lifetime of HNO4 in the upper troposphere and lower stratosphere.

Roehl, Coleen M.↗

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 NTRS2008

Instrument Performance of GISMO, a 2 Millimeter TES Bolometer Camera used at the IRAM 30 m Telescope

In November of 2007 we demonstrated a monolithic Backshort-Under-Grid (BUG) 8x16 array in the field using our 2 mm wavelength imager GISMO (Goddard IRAM Superconducting 2 Millimeter Observer) at the IRAM 30 m telescope in Spain for astronomical observations. The 2 mm spectral range provides a unique terrestrial window enabling ground-based observations of the earliest active dusty galaxies in the universe and thereby allowing a better constraint on the star formation rate in these objects. The optical design incorporates a 100 mm diameter silicon lens cooled to 4 K, which provides the required fast beam yielding 0.9 lambda/D pixels. With this spatial sampling, GISMO will be very efficient at detecting sources serendipitously in large sky surveys, while the capability for diffraction limited imaging is preserved. The camera provides significantly greater detection sensitivity and mapping speed at this wavelength than has previously been possible. The instrument will fill in the spectral energy distribution of high redshift galaxies at the Rayleigh-Jeans part of the dust emission spectrum, even at the highest redshifts. Here1 will we present early results from our observing run with the first fielded BUG bolometer array. We have developed key technologies to enable highly versatile, kilopixel, infrared through millimeter wavelength bolometer arrays. The Backshort-Under-Grid (BUG) array consists of three components: 1) a transition-edge-sensor (TES) based bolometer array with background-limited sensitivity and high filling factor, 2) a quarter-wave reflective backshort grid providing high optical efficiency, and 3) a superconducting bump-bonded large format Superconducting Quantum Interference Device (SQUID) multiplexer readout. The array is described in more detail elsewhere (Allen et al., this conference). In November of 2007 we demonstrated a monolithic 8x 16 array with 2 mm-pitch detectors in the field using our 2 mm wavelength imager GISMO (Goddard IRAM Superconducting 2 Millimeter Observer) at the IRAM 30 m telescope in Spain for astronomical observations. The 2 mm spectral range provides a unique terrestrial window enabling ground-based observations of the earliest active dusty galaxies in the universe and thereby allowing a better constraint on the star formation rate in these objects. The optical design incorporates a 100 mm diameter silicon lens cooled to 4 K, which provides the required fast beam yielding 0.9 lambda1D pixels. With this spatial sampling, GISMO will be very efficient at detecting sources serendipitously in large sky surveys, while the capability for diffraction limited imaging is preserved. The camera provides significantly greater detection sensitivity and mapping speed at this wavelength than has previously been possible. The instrument will fill in the spectral energy distribution of high redshift galaxies at the Rayleigh-Jeans part of the dust emission spectrum, even at the highest redshifts. Here I will we present early results from our observing run with the first fielded BUG bolometer array.

Staguhn, Johannes↗

NASA NTRS1977

The angular dependence of partially redistributed resonance radiation

Explicit expressions for the angular distribution and frequency dependence of radiation scattered by a spatially degenerate atom undergoing collisions are derived using a previously developed formalism of the quantum theory of line broadening for an atom in its rest frame. Results valid in the impact regime for resonant scattering are presented for the cases of linear incident and scattered polarization circular incident and linear scattered polarization, and unpolarized incident radiation with no monitoring of the scattered polarization. These results relate to scattering involving a j - j + or - 1 - j atomic transition, with lower-state interactions neglected; the expressions obtained take a relatively simple form involving atomic multipolar relaxation rates of the order of k = 0 and k = 2. The angular distributions for each case are combined with the frequency dependences to yield a three-component frequency redistribution function for an s-p-s transition, the components being a coherent term, a frequency-redistributed term with the same angular dependence as the coherent term, and an isotropic frequency-redistributed term.

Ballagh, R. J.↗

NASA NTRS1976

Vibration-translation energy transfer in vibrationally excited diatomic molecules

A semiclassical collision model is applied to the study of energy transfer rates between a vibrationally excited diatomic molecule and a structureless atom. The molecule is modeled as an anharmonic oscillator with a multitude of dynamically coupled vibrational states. Three main aspects in the prediction of vibrational energy transfer rates are considered. The applicability of the semiclassical model to an anharmonic oscillator is first evaluated for collinear encounters. Second, the collinear semiclassical model is applied to obtain numerical predictions of the vibrational energy transfer rate dependence on the initial vibrational state quantum number. Thermally averaged vibration-translation rate coefficients are predicted and compared with CO-He experimental values for both ground and excited initial states. The numerical model is also used as a basis for evaluating several less complete but analytic models. Third, the role of rational motion in the dynamics of vibrational energy transfer is examined. A three-dimensional semiclassical collision model is constructed with coupled rotational motion included. Energy transfer within the molecule is shown to be dominated by vibration-rotation transitions with small changes in angular momentum. The rates of vibrational energy transfer in molecules with rational frequencies that are very small in comparison to their vibrational frequency are shown to be adequately treated by the preceding collinear models.

Mckenzie, R. L.↗

NASA NTRS1992

Stimulated electronic transition concept for an erasable optical memory

A new concept for an erasable optical memory is demonstrated using stimulated electronic transition (SET). Large bandgap semiconductors are suitable materials for the SET medium. The properties of MgS:Eu,Sm and SrS:Eu,Sm as possible media for the SET process are investigated. Quantum storage is achieved in the form of charges in deep levels in the medium and stimulated radiative recombination is used as the reading process. Unlike magneto-optic (M-O) and phase change (PC) processes, optical writing, reading and erasing are achieved without localized heating. The SET process will have an inherently faster data transfer rate and a higher storage density, and the medium will be more durable than the M-O and PC media. A possible application of the SET process in neural networks is also discussed.

Albin, Sacharia↗