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NASA NTRSDate not supplied

Reliable IR Line Lists for N2O and OCS Isotopologues for High Temperature Applications up to 2000 K

To address the needs of planetary and exoplanetary atmosphere studies towards JWST, HWO and future IR astronomy missions, theoretical IR line lists of Carbonyl Sulfide (OCS) and Nitrous Oxide (N2O) are generated to provide complete, reliable, and consistent IR reference data in the range of 0 - 15,000 cm-1, or wavelength longer than 0.67 Å, for temperature up to 2000 K. The line lists are quantum mechanically computed using spectroscopically accurate potential energy surfaces empirically refined with reliable high-resolution experimental data, and high-quality dipole moment surfaces constructed at CCSD(T) level with aug-cc-pVT/Q/5(+d)Z basis and extrapolations to complete basis set limit. The Ames N2O line list includes the primary isotopologue 14N2 16O (denoted "446") with J=0-210 and E' up to 25,000 cm-1, and 11 minor isotopologues of 15N and 17/18O with J=0-150 and lower E' cutoffs. For OCS, Ames "natural" 296 K line list includes 12 most abundant isotopologues. The intensity contribution of OCS minor isotopologues at higher temperature is non-negligible, e.g., 8.6 ± 4.9% at 1000 K. The 16O12C32S (93.7%) and 16O12C34S (4.2%) transitions are computed with J=0-240 and E'< 22,000 cm-1, plus J=0-150 and E' < 16,000 cm-1 for five more minor isotopologues. Reliable Effective Hamiltonian models (e.g., NOSL-296 for 14N2 16O), experimental data collections, and reliable HITRAN or MARVEL levels are combined with quantum rovibrational calculations to deliver accurate and consistent empirical corrections for line positions. The reliability and accuracy of our IR intensity predictions are demonstrated by comparison with available databases, line lists, and experiments, at both room temperature and at high temperature. The line lists will be freely available to public online at ZENODO and NAS data portal. We acknowledge the financial support from NASA XRP and APRA programs.

Planetary↗
NASA NTRS1988

Short wavelength 128 by 128 focal plane arrays for remote sensing applications

Short-wavelength (1-2.5-micron) 128x128 focal plane arrays have been fabricated and demonstrated with high pixel yields and dark-current-limited performance. The detector material is HgCdTe grown by LPE on a sapphire substrate which yields high-performance uniform detectors. The detector arrays were characterized at temperatures of 80-150 K; the peak quantum efficiency at 2.4 microns is 80 percent. The multiplexer is a Reticon FET switch with output amplifiers. It is noted that the long-term goal of this project is to develop a 150x1000 mosaicked focal plane for use in the HIRIS instrument on the Earth Observing System.

Bothwell, Mary↗
NASA NTRS1992

Non-scalar uncertainty: Uncertainty in dynamic systems

The following point is stated throughout the paper: dynamic systems are usually subject to uncertainty, be it the unavoidable quantic uncertainty when working with sufficiently small scales or when working in large scales uncertainty can be allowed by the researcher in order to simplify the problem, or it can be introduced by nonlinear interactions. Even though non-quantic uncertainty can generally be dealt with by using the ordinary probability formalisms, it can also be studied with the proposed non-scalar formalism. Thus, non-scalar uncertainty is a more general theoretical framework giving insight into the nature of uncertainty and providing a practical tool in those cases in which scalar uncertainty is not enough, such as when studying highly nonlinear dynamic systems. This paper's specific contribution is the general concept of non-scalar uncertainty and a first proposal for a methodology. Applications should be based upon this methodology. The advantage of this approach is to provide simpler mathematical models for prediction of the system states. Present conventional tools for dealing with uncertainty prove insufficient for an effective description of some dynamic systems. The main limitations are overcome abandoning ordinary scalar algebra in the real interval (0, 1) in favor of a tensor field with a much richer structure and generality. This approach gives insight into the interpretation of Quantum Mechanics and will have its most profound consequences in the fields of elementary particle physics and nonlinear dynamic systems. Concepts like 'interfering alternatives' and 'discrete states' have an elegant explanation in this framework in terms of properties of dynamic systems such as strange attractors and chaos. The tensor formalism proves especially useful to describe the mechanics of representing dynamic systems with models that are closer to reality and have relatively much simpler solutions. It was found to be wise to get an approximate solution to an accurate model than to get a precise solution to a model constrained by simplifying assumptions. Precision has a very heavy cost in present physical models, but this formalism allows the trade between uncertainty and simplicity. It was found that modeling reality sometimes requires that state transition probabilities should be manipulated as nonscalar quantities, finding at the end that there is always a transformation to get back to scalar probability.

Martinez, Salvador Gutierrez↗
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 NTRS1995

The Duffin-Kemmer-Petiau oscillator

In view of current interest in relativistic spin-one systems and the recent work on the Dirac Oscillator, we introduce the Duffin-Kemmer-Petiau (DKP) equation obtained by using an external potential linear in r. Since, in the non-relativistic limit, the spin 1 representation leads to a harmonic oscillator with a spin-orbit coupling of the Thomas form, we call the equation the DKP oscillator. This oscillator is a relativistic generalization of the quantum harmonic oscillator for scalar and vector bosons. We show that it conserves total angular momentum and that it is exactly solvable. We calculate and discuss the eigenspectrum of the DKP oscillator in the spin 1 representation.

Nedjadi, Youcef↗
NASA NTRS2004

Exploring the limits of crop productivity: beyond the limits of tipburn in lettuce

The productivity of lettuce in a combination of high light, high temperature, and elevated CO2 has not been commonly studied because rapid growth usually causes a calcium deficiency in meristems called tipburn, which greatly reduces quality and marketability. We eliminated tipburn by blowing air directly onto the meristem, which allowed us to increase the photosynthetic photon flux (PPF) to 1000 micromoles m-2 s-1 (57.6 mol m-2 d-1); two to three times higher than normally used for lettuce. Eliminating tipburn doubled edible yield at the highest PPF level. In addition to high PPF, CO2 was elevated to 1200 micromoles m-2 mol-1, which increased the temperature optimum from 25 to 30 degrees C. The higher temperature increased leaf expansion rate, which improved radiation capture and more than doubled yield. Photosynthetic efficiency, measured as canopy quantum yield in a whole-plant gas exchange system, steadily increased up to the highest temperature of 32 degrees C in high CO2. The highest productivity was 19 g m-2 d-1 of dry biomass (380 g d-1 fresh mass) averaged over the 23 days the plants received light. Without the limitation of tipburn, the combination of high PPF, high temperature, and elevated CO2 resulted in a 4-fold increase in growth rate over productivity in conventional environments.

NASA Discipline Life Support Systems↗
NASA NTRS2002

Energy Requirements of Hydrogen-Utilizing Microbes: Boundary Condition for Subsurface Life

For planetary bodies with surface conditions that are too harsh to permit continuous occupation by life, the deep subsurface offers a potentially stable and habitable niche. For organisms occupying this niche, the spectrum of possible metabolisms must be limited to those which do not include sunlight as an energy source or oxygen as a chemical reagent - generally, low-energy anaerobic oxidation-reduction processes. The quantity of energy released in such processes is critical, because currently understood mechanisms of biological energy conservation indicate that energy is only 'useful' to an organism when it is available at a certain minimum level - the 'biological energy quantum'. The mere existence of a BEQ implies that a significant fraction of the chemical energy present in the environment cannot be exploited by life; similarly, the absolute magnitude of the BEQ must be a key variable in determining the potential viability and distribution of subsurface microbial communities. Laboratory culture studies suggest that organisms require an energy of about -20 kJ/mol to grow. However, we find that hydrogen-utilizing microorganisms in an energy-limited natural ecosystem are active with energy yields as low as -10 kJ/mol. A lower BEQ would mean a significantly expanded range of energetically viable subsurface habitat for life.

Hoehler, Tori M.↗
NASA NTRS2000

8-9 and 14-15 Micron Two-Color 640x486 GaAs/AlGaAs Quantum Well Infrared Photodetector (QWIP) Focal Plane Array Camera

An optimized long-wavelength two-color Quantum Well Infrared Photodetector (QWIP) device structure has been designed. This device structure was grown on a three inch semi-insulating GaAs substrate by molecular beam epitaxy (MBE). This wafer was processed into several 640x486 format monolithically integrated 8-9 and 14-15 micron two color (or dual wavelength) QWIP focal plane arrays (FPAs). These FPAs were then hybridized to 640x486 silicon CMOS readout multiplexers. A thinned (i.e., substrate removed) FPA hybrid was integrated into a liquid helium cooled dewar to perform electrical and optical characterization and to demonstrate simultaneous two-color imagery. The 8-9 micron detectors in the FPA have shown background limited performance (BLIP) at 70 K operating temperature, at 300 K background with f/2 cold stop. The 14-15 micron detectors of the FPA have reached BLIP at 40 K operating temperature at the same background conditions. In this presentation we discuss the performance of this long-wavelength dualband QWIP FPA in quantum efficiency, detectivity, noise equivalent temperature difference (NEAT), uniformity, and operability.

Gunapala, S. D.↗
NASA NTRS2003

The Ultra-Soft X-ray Background: A Probe of the Hot Interstellar Medium and the Local Bubble - ADP-99

The Ultra-Soft X-ray Telescope (UXT) was a sounding rocket mission flown three times in 1984 - 1986. At the beginning of the project, the data existed solely in form of raw telemetry data stored on 9 track tapes. The primary goal of this proposal has been to extract event files from the raw telemetry stream and to create instrument response models and calibrated spectra from it. We have completed this project, and the data will soon be available to all via the HEASARC archive of high-energy data at Goddard Space Flight Center. We are in the process of combining the results with the ALEXIS and DXS observations of the Local Bubble in modelling the 72 eV iron line (recently observed by the X-ray Quantum Calorimeter) and the carbon emission lines that are uniquely visible in this dataset. Our results agree with the XQC observation which predicts a maximum emission in the 72 eV iron lines that is below the limit observable with UXT. However, this leaves an open question as to what lines were responsible for the observed Be-band emission. The answer to this question will likely require more observations of soft X-rays with the Chandra LETGS and new atomic data models of potentially emitting ions.

Smith, Randall↗
NASA NTRS1988

Advances toward high spectral resolution quantum X-ray calorimetry

Thermal detectors for X-ray spectroscopy combining high spectral resolution and quantum efficiency have been developed. These microcalorimeters measure the energy released in the absorption of a single photon by sensing the rise in temperature of a small absorbing structure. The ultimate energy resolution of such a device is limited by the thermodynamic power fluctuations in the thermal link between the calorimeter and isothermal bath and can in principle be made as low as 1 eV. The performance of a real device is degraded due to noise contributions such as excess 1/f noise in the thermistor and incomplete conversion of energy into phonons. The authors report some recent advances in thermometry, X-ray absorption and thermalization, fabrication techniques, and detector optimization in the presence of noise. These improvements have resulted in a device with a spectral resolution of 17 eV FWHM, measured at 6 keV.

Moseley, S. H.↗
NASA NTRS1993

Using harmonic oscillators to determine the spot size of Hermite-Gaussian laser beams

The similarity of the functional forms of quantum mechanical harmonic oscillators and the modes of Hermite-Gaussian laser beams is illustrated. This functional similarity provides a direct correlation to investigate the spot size of large-order mode Hermite-Gaussian laser beams. The classical limits of a corresponding two-dimensional harmonic oscillator provide a definition of the spot size of Hermite-Gaussian laser beams. The classical limits of the harmonic oscillator provide integration limits for the photon probability densities of the laser beam modes to determine the fraction of photons detected therein. Mathematica is used to integrate the probability densities for large-order beam modes and to illustrate the functional similarities. The probabilities of detecting photons within the classical limits of Hermite-Gaussian laser beams asymptotically approach unity in the limit of large-order modes, in agreement with the Correspondence Principle. The classical limits for large-order modes include all of the nodes for Hermite Gaussian laser beams; Sturm's theorem provides a direct proof.

Steely, Sidney L.↗
NASA NTRS1991

Advanced Si IR detectors using molecular beam epitaxy

SiGe/Si heterojunction internal photoemission (HIP) long wavelength infrared (LWIR) detectors have been fabricated by MBE. The SiGe/Si HIP detector offers a tailorable spectral response in the long wavelength infrared regime by varying the SiGe/Si heterojunction barrier. Degenerately doped p(+) SiGe layers were grown using elemental boron, as the dopant source allows a low growth temperature. Good crystalline quality was achieved for boron-doped SiGe due to the reduced growth temperature. The dark current density of the boron-doped HIP detectors was found to be thermionic emission limited. HIP detectors with a 0.066 eV were fabricated and characterized using activation energy analysis, corresponding to a 18 micron cutoff wavelength. Photoresponse of the detectors at wavelengths ranging from 2 to 12 microns has been characterized with corresponding quantum efficiencies of 5 - 0.1 percent.

Lin, T. L.↗
NASA NTRS1976

Neutral calcium, strontium and barium - Determination of f values of the principal series by the hook method

The hook method is used to measure the absolute gf values of the following lines: the first 13 members of the principal series, the ground-level transition at 2275.46 A, and the intercombination line at 6572.78 A in Ca I; the first 22 members of the principal series, the ground-level transitions at 2428.1 and 2680.08 A, and the intercombination line at 6892.6 A in Sr I; and the members from principal quantum numbers 12 to 21, inclusive, as well as the ground-level transitions at 2432.5, 2444.6, and 2454.06 A in Ba I. The results are compared with those of previous measurements, and the quantum-defect method is applied to plot the oscillator strengths of the discrete transitions in the principal series of Mg I, Ca I, and Sr I in order to obtain estimates of the photoionization cross sections at the first ionization limit. The resulting cross sections are found to be about twice as large as previous values based on vapor-pressure data.

Parkinson, W. H.↗
NASA NTRS1995

A search for hydrogen lasers in MWC 349 from the KAO

We report the first observations of H15 alpha (169.4114 microns) and H10 alpha (52.5349 microns) in MWC 349 from the KAO. We obtain a 3 sigma upper limit of 2 x 10(exp -19) W/sq cm for H15 alpha and a flux of 3.6 +/- 1.3 x 10(exp -19) W/sq for H10 alpha. These fluxes are consistent with an appreciable excess due to laser amplification down to quantum numbers n approx. equals 10.

Strelnitski, Vladimir S.↗
NASA NTRS2011

Development and Progress in Enabling the Photocatalyst Ti02 Visible-Light-Active

Photocatalytic oxidation (PCO) of organic contaminants is a promising air and water quality management approach which offers energy and cost savings compared to thermal catalytic oxidation (TCO). The most widely used photocatalyst, anatase TiO2, has a wide band gap (3.2 eV) and is activated by UV photons. Since solar radiation consists of less than 4% UV, but contains 45% visible light, catalysts capable of utilizing these visible photons need to be developed to make peo approaches more efficient, economical, and safe. Researchers have attempted various approaches to enable TiO2 to be visible-light-active with varied degrees of success'. Strategies attempted thus far fall into three categories based on their electrochemical' mechanisms: 1) narrowing the band gap of TiO2 by implantation of transition metal elements or nonmetal elements such as N, S, and C, 2) modifying electron-transfer processes during PCO by adsorbing sensitizing dyes, and 3) employing light-induced interfacial electron transfer in the heteronanojunction systems consisting of narrow band gap semiconductors represented by metal sulfides and TiO2. There are diverse technical approaches to implement each of these strategies. This paper presents a review of these approaches and results of the photocatalytic activity and photonic efficiency of the end .products under visible light. Although resulting visible-light-active (VLA) photocatalysts show promise, there is often no comparison with unmodified TiO2 under UV. In a limited number of studies where such comparison was provided, the UV-induced catalytic activity of bare TiO2 is much greater than the visible-light-induced catalytic activity of the VLA catalyst. Furthermore, VLA-catalysts have much lower quantum efficiency compared to the approx.50% quantum efficiency of UV-catalysts. This stresses the need for continuing research in this area.

Levine, Lanfang H.↗
NASA NTRS1973

Is nuclear matter a quantum crystal?

A possible alternative to the ordinary gas-like computation for nuclear matter is investigated under the assumption that the nucleons are arranged in a lattice. BCC, FCC and HCP structures are investigated. Only HCP shows a minimum in the energy vs. density curve with a modest binding energy of -1.5 MeV. The very low density limit is investigated and sensible results are obtained only if the tensor force decreases with the density. A study of the elastic properties indicates that the previous structures are mechanically unstable against shearing stresses.

Canuto, V.↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

Accurate prediction of aerothermodynamic loads in thermal non-equilibrium flows requires precise modeling of internal energy exchange. While previous direct simulation Monte Carlo frameworks have successfully implemented discrete rotational energy models for diatomic species, the treatment of polyatomic molecules has traditionally relied on continuous energy assumptions that break down at low temperatures and neglect critical high-temperature corrections. This study extends the discrete rotational energy models of Boyd and Gimelshein to fully encompass polyatomic molecules. The proposed framework implements quantized rotational energy level sampling for linear, spherical, and symmetric/asymmetric top rotors. Crucially, the model incorporates centrifugal distortion to address the limitations of the rigid-rotor assumption at hypersonic temperatures, and accounts for nuclear spin parity, which dictates the permissible rotational states and macroscopic specific heats at low temperatures. The model is verified through equilibrium sampling procedures, demonstrating agreement with theoretical quantum Boltzmann distributions and accurately reproducing thermophysical properties across a wide range of temperatures.

DSMC↗
NASA NTRS1981

Moderate temperature detector development

P-side backside reflecting constant, photodiode characterization, and photodiode diffusion and G-R currents were investigated in an effort to develop an 8 m to 12 m infrared quantum detector using mercury cadmium telluride. Anodization, phosphorus implantation, and the graded band gap concept were approaches considered for backside formation. Variable thickness diodes were fabricated with a back surface anodic oxide to investigate the effect of this surface preparation on the diffusion limited zero bias impedance. A modeling technique was refined to thoroughly model diode characteristics. Values for the surface recombination velocity in the depletion region were obtained. These values were improved by implementing better surface damage removal techniques.

Marciniec, J. W.↗