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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Lee, Timothy J.↗
NASA NTRS1996

Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within +/- 8 cm(sup -1) on average, and molecular bond distances are accurate to within +/- 0.001-0.003 A, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as rovibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy win be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Lee, Timothy J.↗
NASA NTRS2012

SGR J1550-5418 Bursts Detected with the Fermi Gamma-Ray Burst Monitor during Its Most Prolific Activity

We have performed detailed temporal and time-integrated spectral analysis of 286 bursts from SGR J1550-5418 detected with the Fermi Gamma-ray Burst Monitor (GBM) in 2009 January, resulting in the largest uniform sample of temporal and spectral properties of SGR J1550-5418 bursts. We have used the combination of broadband and high time-resolution data provided with GBM to perform statistical studies for the source properties.We determine the durations, emission times, duty cycles, and rise times for all bursts, and find that they are typical of SGR bursts. We explore various models in our spectral analysis, and conclude that the spectra of SGR J15505418 bursts in the 8-200 keV band are equally well described by optically thin thermal bremsstrahlung (OTTB), a power law (PL) with an exponential cutoff (Comptonized model), and two blackbody (BB) functions (BB+BB). In the spectral fits with the Comptonized model, we find a mean PL index of -0.92, close to the OTTB index of -1. We show that there is an anti-correlation between the Comptonized E(sub peak) and the burst fluence and average flux. For the BB+BBfits, we find that the fluences and emission areas of the two BB functions are correlated. The low-temperature BB has an emission area comparable to the neutron star surface area, independent of the temperature, while the high temperature BB has a much smaller area and shows an anti-correlation between emission area and temperature.We compare the properties of these bursts with bursts observed from other SGR sources during extreme activations, and discuss the implications of our results in the context of magnetar burst models.

bursts↗
NASA NTRS1971

Infrared Absorption of Carbon Dioxide at High Densities With Application to the Atmosphere of Venus

Several new infrared absorptions were found in carbon dioxide. All are normally forbidden, and were collision-induced in an absorbing cell whose combination of pressure and path length has a unique sensitivity for induced absorptions. The new absorptions in the 2.3 micron region are attributed to transitions from ground to the 3(1)1 Fermi pair at 4248 and 4391/cm. Other absorptions are attributed to simultaneous CO2-N2 transitions and to the 00(0)0-00(0)2 transition in CO2 polarizability derivatives and regular progressions in strength versus increasing quantum number. The spectra were used to predict the radiative transfer in a dry CO2 model of the lower Venus atmosphere. The results indicate that the radiation balance in the lower atmosphere is adequately explained by a dry massive atmosphere of CO2 with a layer of infrared-opaque clouds. The absorptions in the 2.3 micron region are significant in accounting for the opacity to sustain Venus' 768 K surface temperature.

John Fitzallen Moore↗
NASA NTRS1999

Z-Scan Measurement of the Nonlinear Absorption of a Thin Gold Film

We have used the z-scan technique at a wavelength (532 nm) near the transmission window of bulk gold to measure the nonlinear absorption coefficient of continuous approximately 50-Angstrom-thick gold films, deposited onto surface-modified quartz substrates. For highly absorbing media such as metals, we demonstrate that determination of either the real or imaginary part of the third-order susceptibility requires a measurement of both nonlinear absorption and nonlinear refraction, i.e. both open- and closed-aperture z-scans must be performed. Closed-aperture z-scans did not yield a sufficient signal for the determination of the nonlinear refraction. However, open-aperture z-scans yielded values ranging from Beta = 1.9 x 10(exp -3) to 5.3 x 10(exp -3) cm/W in good agreement with predictions which ascribe the nonlinear response to a Fermi smearing mechanism. We note that the sign of the nonlinearity is reversed from that of gold nanoparticle composites, in accordance with the predictions of mean field theories.

Smith, David D.↗
NASA NTRS2010

New Neighbours: Modelling the Growing Population of gamma-ray Millisecond Pulsars

The Fermi Large Area Telescope, in collaboration with several groups from the radio community. have had marvelous success at uncovering new gamma-ray millisecond pulsars (MSPs). In fact, MSPs now make up a sizable fraction of the total number of known gamma-ray pulsars. The MSP population is characterized by a variety of pulse profile shapes, peak separations, and radio-to-gamma phase lags, with some members exhibiting nearly phase-aligned radio and gamma-ray light curves (LCs). The MSPs' short spin periods underline the importance of including special relativistic effects in LC calculations, even for emission originating from near the stellar surface. We present results on modelling and classification of MSP LCs using standard pulsar model geometries.

Venter, C.↗
NASA NTRS1989

Cometary environments; Proceedings of Symposium 5, Workshop IV, and Topical Meeting of the 27th COSPAR Plenary Meeting, Espoo, Finland, July 18-29, 1988

Papers on the environment of comets are presented, covering topics such as constraints on the interstellar dust model of comet dust, dust particles and comet nuclei, models of cometary nuclei, subliming gas in the near-nuclear layer of the comet coma, the nucleus and rotation of Comet Halley, the surface albedo of comet nuclei, observational studies on Comet Halley, comet simulations, comet ion composition, and chemical abundances in comets. Additional topics include the O 1D and H2O production rate from comets, collisional coma models, the gas coma of Comet Giacobini-Zinner, IR properties of rough comet grains, studies of Comet Halley by Giotto, the impact of large dust particles on the Vega spacecraft, and carbonaceous materials as components of comet dust. Also, consideration is given to comet plasma boundaries, the comet ionopause, the solar wind-comet interaction, MHD turbulence and particle acceleration in a mass-loaded solar wind, combined first and second order Fermi acceleration at comets, discrete wave packets upstream from the earth and comets, and the visual appearance of comets under varying solar wind conditions.

Gombosi, T. I.↗
NASA NTRS1998

Doping Scheme of Semiconducting Atomic Chains

Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.

Toshishige, Yamada↗
NASA NTRS2011

Discovery of Nine Gamma-Ray Pulsars in Fermi-Lat Data Using a New Blind Search Method

We report the discovery of nine previously unknown gamma-ray pulsars in a blind search of data from the Fermi Large Area Telescope (LAT). The pulsars were found with a novel hierarchical search method originally developed for detecting continuous gravitational waves from rapidly rotating neutron stars. Designed to find isolated pulsars spinning at up to kHz frequencies, the new method is computationally efficient, and incorporates several advances, including a metric-based gridding of the search parameter space (frequency, frequency derivative and sky location) and the use of photon probability weights. The nine pulsars have spin frequencies between 3 and 12 Hz, and characteristic ages ranging from 17 kyr to 3 Myr. Two of them, PSRs Jl803-2149 and J2111+4606, are young and energetic Galactic-plane pulsars (spin-down power above 6 x 10(exp 35) ergs per second and ages below 100 kyr). The seven remaining pulsars, PSRs J0106+4855, J010622+3749, Jl620-4927, Jl746-3239, J2028+3332,J2030+4415, J2139+4716, are older and less energetic; two of them are located at higher Galactic latitudes (|b| greater than 10 degrees). PSR J0106+4855 has the largest characteristic age (3 Myr) and the smallest surface magnetic field (2x 10(exp 11)G) of all LAT blind-search pulsars. PSR J2139+4716 has the lowest spin-down power (3 x l0(exp 33) erg per second) among all non-recycled gamma-ray pulsars ever found. Despite extensive multi-frequency observations, only PSR J0106+4855 has detectable pulsations in the radio band. The other eight pulsars belong to the increasing population of radio-quiet gamma-ray pulsars.

Celik-Tinmaz, Ozlem↗
NASA NTRS2019

Bumper: A Tool for Analyzing Spacecraft Micrometeoroid and Orbital Debris Risk

“Bumper” is NASA’s computer program for analyzing spacecraft micrometeoroid and orbital debris (MMOD) risk. Bumper was developed in the late-1980s and has been continuously used and maintained since. The user base has grown from a few government entities to now include numerous commercial entities as well. The NASA Johnson Space Center (JSC) Hypervelocity Impact Technology (HVIT) Team is responsible for all aspects of the Bumper software. Bumper has been used to characterize MMOD risk on hundreds of spacecraft. All of the International Space Station (ISS) modules, visiting vehicles and numerous external components and systems have been analyzed. Bumper was used to analyze each of the Space Shuttle missions since STS-50. The Orion Multi-Purpose Crew Vehicle (MPCV) MMOD shielding is being developed using Bumper as well. Bumper has also been used on numerous telescopes (Hubble, James Webb, and Fermi Gamma-ray Space Telescopes), scientific probes (Stardust, New Horizons, Parker Solar Probe), and Earth observation satellites (Landsat, Joint Polar Satellite System). Bumper is also being used to analyze the micrometeoroid risk and support design of the Deep Space Gateway (DSG) and Mars Sample Return (MSR) missions. The HVIT Bumper Configuration Control Board (CCB) ensures that all changes to the code are approved, reviewed, and documented. Most of the changes are made to add new MMOD damage “ballistic limit equations” (BLEs). BLEs are typically added in response to completion of a hypervelocity impact (HVI) test series and development of an associated BLE. Other less frequent changes include updates of the debris or meteoroid environment models, feature enhancements, and feature retirement. Some BLEs are commercially sensitive and/or proprietary, so the CCB also manages code user-version control and software distribution. The current version – “Bumper 3” – is a FORTRAN executable that utilizes a 64-bit architecture. Bumper 3 has numerous features that make it a powerful tool for analyzing spacecraft MMOD risk. Bumper uses the latest orbital debris and micrometeoroid environment models. Bumper also easily processes large spacecraft geometry models, recognizes hidden surfaces, permits BLE assignment by name or number, and conducts quality checks of the spacecraft geometry model. Bumper 3 can also be used to estimate the effects of particle penetration through thin, high-standoff distance hardware components such as solar arrays and radiators. This is done using a special HVIT-developed technique know as the “3-Part Analysis.” The paper introduces the Bumper 3 MMOD risk analysis code and provides an example MMOD risk assessment showing Bumper’s role in the overall MMOD protection design process.

Lear, Dana M.↗
NASA NTRS2005

Generic Sensor Modeling Using Pulse Method

Recent development of high spatial resolution satellites such as IKONOS, Quickbird and Orbview enable observation of the Earth's surface with sub-meter resolution. Compared to the 30 meter resolution of Landsat 5 TM, the amount of information in the output image was dramatically increased. In this era of high spatial resolution, the estimation of spatial quality of images is gaining attention. Historically, the Modulation Transfer Function (MTF) concept has been used to estimate an imaging system's spatial quality. Sometimes classified by target shapes, various methods were developed in laboratory environment utilizing sinusoidal inputs, periodic bar patterns and narrow slits. On-orbit sensor MTF estimation was performed on 30-meter GSD Landsat4 Thematic Mapper (TM) data from the bridge pulse target as a pulse input . Because of a high resolution sensor s small Ground Sampling Distance (GSD), reasonably sized man-made edge, pulse, and impulse targets can be deployed on a uniform grassy area with accurate control of ground targets using tarps and convex mirrors. All the previous work cited calculated MTF without testing the MTF estimator's performance. In previous report, a numerical generic sensor model had been developed to simulate and improve the performance of on-orbit MTF estimating techniques. Results from the previous sensor modeling report that have been incorporated into standard MTF estimation work include Fermi edge detection and the newly developed 4th order modified Savitzky-Golay (MSG) interpolation technique. Noise sensitivity had been studied by performing simulations on known noise sources and a sensor model. Extensive investigation was done to characterize multi-resolution ground noise. Finally, angle simulation was tested by using synthetic pulse targets with angles from 2 to 15 degrees, several brightness levels, and different noise levels from both ground targets and imaging system. As a continuing research activity using the developed sensor model, this report was dedicated to MTF estimation via pulse input method characterization using the Fermi edge detection and 4th order MSG interpolation method. The relationship between pulse width and MTF value at Nyquist was studied including error detection and correction schemes. Pulse target angle sensitivity was studied by using synthetic targets angled from 2 to 12 degrees. In this report, from the ground and system noise simulation, a minimum SNR value was suggested for a stable MTF value at Nyquist for the pulse method. Target width error detection and adjustment technique based on a smooth transition of MTF profile is presented, which is specifically applicable only to the pulse method with 3 pixel wide targets.

Helder, Dennis L.↗
NASA NTRS2014

High-Energy Pulsar Models: Developments and New Questions

The past few years have seen a major advance in observational knowledge of high-energy (HE) pulsars. The Fermi Large Area Telescope (LAT) and AGILE have increased the number of known gamma-ray pulsars by an order of magnitude, its members being divided roughly equally among millisecond pulsars (MSPs), young radio-loud pulsars, and young radio-quiet pulsars. Many new and diverse emission characteristics are being measured, while radio and X-ray follow-up observations increase the pulsar detection rate and enrich our multiwavelength picture of these extreme sources. The wealth of new data has provided impetus for further development and improvement of existing theoretical pulsar models. Geometric light curve (LC) modelling has uncovered three broad classes into which HE pulsars fall: those where the radio profile leads, is aligned with, or lags the gamma-ray profile. For example, the original MSP and original black widow system are members of the second class, requiring co-located emission regions and thereby breaking with traditional notions of radio emission origin. These models imply narrow accelerator gaps in the outer magnetosphere, indicating copious pair production even in MSP magnetospheres that were previously thought to be pair-starved. The increased quality and variety of the LCs necessitate construction of ever more sophisticated models. We will review progress in global magnetosphere solutions which specify a finite conductivity on field lines above the stellar surface, filling the gap between the standard vacuum and force-free (FF; plasma-filled) models. The possibility of deriving phase-resolved spectra for the brightest pulsars, coupled with the fact that the HE pulsar population is sizable enough to allow sampling of various pulsar geometries, will enable much more stringent testing of future radiation models. Reproduction of the observed phase-resolved behavior of this disparate group will be one of the next frontiers in pulsar science, impacting on our understanding of particle acceleration, emission, and magnetosphere geometry. One may now also study evolutionary trends of the measured or inferred quantities, and probe pulsar visibility and population properties such as radiation beam sizes of different pulsar classes, as well as the distribution of spin-down power, gamma-ray luminosity, conversion efficiency, spectral index, and cutoff energy across the population. Lastly, the recent detection of very-high-energy (VHE) pulsations from the Crab pulsar generated quite a few ideas to explain this emission, leading to an extension of standard models and possibly even a bridge between the physics of pulsars and pulsar wind nebulae (PWNe).

gamma rays:↗
NASA NTRS2012

Modeling Phase-Aligned Gamma-Ray and Radio Millisecond Pulsar Light Curves

Since the discovery of the first eight gamma-ray millisecond pulsars (MSPs) by the Fermi Large Area Telescope, this population has been steadily expanding. Four of the more recent detections, PSR J00340534, PSR J1939+2134 (B1937+21; the first MSP ever discovered), PSR J1959+2048 (B1957+20; the first discovery of a black widow system), and PSR J2214+3000, exhibit a phenomenon not present in the original discoveries: nearly phase-aligned radio and gamma-ray light curves (LCs). To account for the phase alignment, we explore models where both the radio and gamma-ray emission originate either in the outer magnetosphere near the light cylinder or near the polar caps. Using a Markov Chain Monte Carlo technique to search for best-fit model parameters, we obtain reasonable LC fits for the first three of these MSPs in the context of altitude-limited outer gap (alOG) and two-pole caustic (alTPC) geometries (for both gamma-ray and radio emission). These models differ from the standard outer gap (OG)/two-pole caustic (TPC) models in two respects: the radio emission originates in caustics at relatively high altitudes compared to the usual conal radio beams, and we allow both the minimum and maximum altitudes of the gamma-ray and radio emission regions to vary within a limited range (excluding the minimum gamma-ray altitude of the alTPC model, which is kept constant at the stellar radius, and that of the alOG model, which is set to the position-dependent null charge surface altitude). Alternatively, phase-aligned solutions also exist for emission originating near the stellar surface in a slot gap scenario (low-altitude slot gap (laSG) models). We find that the alTPC models provide slightly better LC fits than the alOG models, and both of these give better fits than the laSG models (for the limited range of parameters considered in the case of the laSG models). Thus, our fits imply that the phase-aligned LCs are likely of caustic origin, produced in the outer magnetosphere, and that the radio emission for these pulsars may come from close to the light cylinder. In addition, we were able to constrain the minimum and maximum emission altitudes with typical uncertainties of 30% of the light cylinder radius. Our results therefore describe a third gamma-ray MSP subclass, in addition to the two previously found by Venter et al.: those with LCs fit by standard OG/TPC models and those with LCs fit by pair-starved polar cap models.

Venter, C.↗
NASA NTRS2008

Determining Concentration of Nanoparticles from Ellipsometry

A method of using ellipsometry or polarization analysis of light in total internal reflection of a surface to determine the number density of gold nanoparticles on a smooth substrate has been developed. The method can be modified to enable determination of densities of sparse distributions of nanoparticles in general, and is expected to be especially useful for measuring gold-nanoparticle-labeled biomolecules on microarrays. The method is based on theoretical calculations of the ellipsometric responses of gold nanoparticles. Elements of the calculations include the following: For simplicity, the gold nanoparticles are assumed to be spherical and to have the same radius. The distribution of gold nanoparticles is assumed to be a sub-monolayer (that is, sparser than a monolayer). The optical response of the sub-monolayer is modeled by use of a thin-island-film theory, according to which the polarizabilities parallel and perpendicular to the substrate are functions of the wavelength of light, the dielectric functions (permittivities expressed as complex functions of frequency or wavelength) of the gold and the suspending medium (in this case, the suspending medium is air), the fraction of the substrate area covered by the nanoparticles, and the radius of the nanoparticles. For the purpose of the thin-island-film theory, the dielectric function of the gold nanoparticles is modeled as the known dielectric function of bulk gold plus a correction term that is necessitated by the fact that the mean free path length for electrons in gold decreases with decreasing radius, in such a manner as to cause the imaginary part of the dielectric function to increase with decreasing radius (see figure). The correction term is a function of the nanoparticle radius, the wavelength of light, the mean free path and the Fermi speed of electrons in bulk gold, the plasma frequency of gold, and the speed of light in a vacuum. These models are used to calculate ellipsometric responses for various concentrations of gold nanoparticles having an assumed radius. The modeled data indicates distinct spectral features for both the real and the imaginary part of the dielectric function. An ellipsometric measurement would determine this distinct feature and thus can be used to measure nanoparticle concentration. By "ellipsometric responses" is meant the intensities of light measured in various polarization states as functions of the angle of incidence and the polarization states of the incident light. These calculated ellipsometric responses are used as calibration curves: Data from subsequent ellipsometric measurements on real specimens are compared with the calibration curves. The concentration of the nanoparticles on a specimen is assumed to be that of the calibration curve that most closely matches the data pertaining to that specimen.

Venkatasubbarao, Srivatsa↗
NASA NTRS2021

Probing the Origin of the Open Circuit Voltage in Perovskite Quantum Dot Photovoltaics

Perovskite quantum dots (PQDs) have many properties that make them attractive for optoelectronic applications, including expanded compositional tunability and crystallographic stabilization. While they have not achieved the same photovoltaic (PV) efficiencies of top-performing perovskite thin films, they do reproducibly show high open circuit voltage (VOC) in comparison. Further understanding of the VOC attainable in PQDs as a function of surface passivation, contact layers, and PQD composition will further progress the field and may lend useful lessons for non-QD perovskite solar cells. Here, we use photoluminescence-based spectroscopic techniques to understand and identify the governing physics of the VOC in CsPbI3 PQDs. In particular, we probe the effect of the ligand exchange and contact interfaces on the VOC and free charge carrier concentration. The free charge carrier concentration is orders of magnitude higher than in typical perovskite thin films and could be tunable through ligand chemistry. Tuning the PQD A-site cation composition via replacement of Cs+ with FA+ maintains the background carrier concentration but reduces the trap density by up to a factor of 40, reducing the VOC deficit. These results dictate how to improve PQD optoelectronic properties and PV device performance and explain the reduced interfacial recombination observed by coupling PQDs with thin-film perovskites for a hybrid absorber layer.

perovskite quantum dot↗