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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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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗
DOE OSTI2021

Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB - H n compounds

Here, the crystal structures of CaB – Hn compounds with n = 1 – 12 in a pressure range of 50–300 GPa were studied using the genetic algorithm method and first-principles density-function theory calculations. Stable structures with stoichiometry of CaB H 6 and CaB H 7 were predicted in different pressure range. BH 4 , BH 5 , and BH 6 units were found to be the main motifs in these compounds. Moreover, metastable Imm2 CaB H 7 is dynamically stable above 180 GPa, with the formation of tetrahedral BH 4 unit surrounded by Ca atom and H 3 unit. Electron-phonon coupling (EPC) calculations reveal that the superconducting properties are closely related to the strong hydrogen-boron bonding of the BH 4 unit in Imm2, and T c can reach ~200 K at 200 GPa. As the major units, BH 4 , BH 5 , and BH 6 units exist in the Imm2, P 2 , and P2 1 /m phases of CaB H 7 at 300 GPa, respectively; the corresponding EPC parameter λ decreases with the increase of hydrogen content in CaB H 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Point defects and doping in wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Detection of interstellar DNC - Difficulties of chemical equilibrium hypothesis for enrichment

The J = 1-0 transition of DNC at 76.3058 GHz has been observed in emission in NGC 2264. Comparison with previous observations of HN(C-13) indicates that deuterium is enriched in DNC similarly to the enrichment reported for DCO(+) in this source. The DNC/HNC ratio is estimated to be about 1/24. The results cannot readily be interpreted in terms of chemical equilibria relating to the formation of DNC. It is suggested that the explanation must be sought in isotope effects on rates of formation of interstellar molecules.

Godfrey, P. D.↗
NASA NTRS1984

Cyanide and isocyanide abundances in the cold, dark cloud TMC-1

Cold, dark molecular clouds are particularly useful for the study of interstellar chemistry because their physical parameters are better understood than those of heterogeneous, complex giant molecular clouds. Another advantage is their relatively small distance from the solar system. The present investigaation has the objective to provide accurate abundance ratios for several cyanides and isocyanides in order to constrain models of dark cloud chemistry. The relative abundances of such related species can be particularly useful for the study of chemical processes. The cloud TMC-1 considered in the current study has a remarkably high abundance of acetylene and polyacetylene derivatives. Data at 3 mm, corresponding to the J = 1 to 0 transitions of HCN, H(C-13)N, HN(C-13), HC(N-15), and H(N-15)C were obtained.

Irvine, W. M.↗
NASA NTRS1988

The NASA atomic oxygen effects test program

The NASA Atomic Oxygen Effects Test Program was established to compare the low earth orbital simulation characteristics of existing atomic oxygen test facilities and utilize the collective data from a multitude of simulation facilities to promote understanding of mechanisms and erosion yield dependence upon energy, flux, metastables, charge, and environmental species. Four materials chosen for this evaluation include Kapton HN polyimide, FEP Teflon, polyethylene, and graphite single crystals. The conditions and results of atomic oxygen exposure of these materials is reported by the participating organizations and then assembled to identify degrees of dependency of erosion yields that may not be observable from any single atomic oxygen low earth orbital simulation facility. To date, the program includes 30 test facilities. Characteristics of the participating test facilities and results to date are reported.

Banks, Bruce A.↗
NASA NTRS1988

Deep-reasoning fault diagnosis - An aid and a model

The design and evaluation are presented for the knowledge-based assistance of a human operator who must diagnose a novel fault in a dynamic, physical system. A computer aid based on a qualitative model of the system was built to help the operators overcome some of their cognitive limitations. This aid differs from most expert systems in that it operates at several levels of interaction that are believed to be more suitable for deep reasoning. Four aiding approaches, each of which provided unique information to the operator, were evaluated. The aiding features were designed to help the human's casual reasoning about the system in predicting normal system behavior (N aiding), integrating observations into actual system behavior (O aiding), finding discrepancies between the two (O-N aiding), or finding discrepancies between observed behavior and hypothetical behavior (O-HN aiding). Human diagnostic performance was found to improve by almost a factor of two with O aiding and O-N aiding.

Yoon, Wan Chul↗
NASA NTRS1989

Theoretical characterization of selected regions of the ground state potential surface of N2H2

The results of CASSCF/multireference contracted CI calculations with large atomic natural orbital basis sets are presented for selected regions of the N2H2 potential surface. The calculations focused on the addition of an H atom to HN2. This process involves four channels. Approach of the H atom along the HN bond leads to N2 + H2 with no barrier (H abstraction), while approach of the H atom to the other three positions leads to trans-HNNH, cis-HNNH, and NNH2, which are stable minima. These calculations provide the most accurate energetics for these three stable species obtained to date. Combining the results of these calculations with previous results for HN2 provides accurate thermochemical data on these important molecules.

Walch, Stephen P.↗
NASA NTRS1988

Surface-catalyzed air oxidation of hydrazines: Environmental chamber studies

The surface-catalyzed air oxidation reactions of fuel hydrazines were studied in a 6500-liter fluorocarbon-film chamber at 80 to 100 ppm concentrations. First-order rate constants for the reactions catalyzed by aluminum, water-damaged aluminum (Al/Al2O3), stainless steel 304L, galvanized steel and titanium plates with surface areas of 2 to 24 sq m were determined. With 23.8 sq m of Al/Al2O3 the surface-catalyzed air oxidation of hydrazine had a half-life of 2 hours, diimide (N2H2) was observed as an intermediate and traces of ammonia were present in the final product mixture. The Al/Al2O3 catalyzed oxidation of monomethylhydrazine yielded methyldiazine (HN = NCH3) as an intermediate and traces of methanol. Unsymmetrical dimethylhydrazine gave no detectable products. The relative reactivities of hydrazine, MMH and UDMH were 130 : 7.3 : 1.0, respectively. The rate constants for Al/Al2O3-catalyzed oxidation of hydrazine and MMH were proportional to the square of the surface area of the plates. Mechanisms for the surface-catalyzed oxidation of hydrazine and diimide and the formation of ammonia are proposed.

Kilduff, Jan E.↗
NASA NTRS1992

Scheduling of an aircraft fleet

Scheduling is the task of assigning resources to operations. When the resources are mobile vehicles, they describe routes through the served stations. To emphasize such aspect, this problem is usually referred to as the routing problem. In particular, if vehicles are aircraft and stations are airports, the problem is known as aircraft routing. This paper describes the solution to such a problem developed in OMAR (Operative Management of Aircraft Routing), a system implemented by Bull HN for Alitalia. In our approach, aircraft routing is viewed as a Constraint Satisfaction Problem. The solving strategy combines network consistency and tree search techniques.

Paltrinieri, Massimo↗
NASA NTRS1994

A Comparison of Atomic Oxygen Erosion Yields of Carbon and Selected Polymers Exposed in Ground Based Facilities and in Low Earth Orbit

A comparison of the relative erosion yields (volume of material removed per oxygen atom arriving) for FEP Teflon, polyethylene, and pyrolytic graphite with respect to Kapton HN was performed in an atomic oxygen directed beam system, in a plasma asher, and in space on the EOIM-III (Evaluation of Oxygen Interaction with Materials-III) flight experiment. This comparison was performed to determine the sensitivity of material reaction to atomic oxygen flux, atomic oxygen fluence, and vacuum ultraviolet radiation for enabling accurate estimates of durability in ground based facilities. The relative erosion yield of pyrolytic graphite was found not to be sensitive to these factors, that for FEP was sensitive slightly to fluence and possibly ions, and that for polyethylene was found to be partially VUV and flux sensitive but more sensitive to an unknown factor. Results indicate that the ability to use these facilities for material relative durability prediction is great as long as the sensitivity of particular materials to conditions such as VUV, and atomic oxygen flux and fluence are taken into account. When testing materials of a particular group such as teflon, it may be best to use a witness sample made of a similar material that has some available space data on it. This would enable one to predict an equivalent exposure in the ground based facility.

Rutledge, Sharon K.↗
NASA NTRS2001

Effects of Electrons, Protons, and Ultraviolet Radiation on Thermophysical Properties of Polymeric Films

The response of coated thin polymer films to ultraviolet (UV), electron and proton radiation simultaneously has been evaluated, with selected measurements in situ. Exposure was intended to simulate the electron and proton radiation environment near the Earth-Sun Lagrangian points (LI and L2) for five years and approximately 1000 equivalent solar hours (ESH) UV. These orbital environments are relevant to several potential missions such as the Next Generation Space Telescope and Geomagnetic Storm Warning, both of which may use thin film based structures for a sunshade and solar sail, respectively. The thin film candidates (12.5 micrometers thick) consisted of commercially available materials (Kapton(R) E, HN, Upilex(R) S, CP-1, CP-2, TOR-RC, and TOR-LMBP) that were metalized on one side with vapor deposited aluminum. All of the films are aromatic polyimides, with the exception of TORLMBP, which is a copoly(arylene ether benzimidazole). The films were exposed as second surface mirrors and the effects of the exposure on solar absorptance, thermal emittance, and tensile properties were determined. The in situ changes in solar absorptance from Kapton(R) and Upilex(R) were less than 0. 1, whereas the solar absorptance of TOR and CP films increased by more than 0.3 without saturating. The thermal emittance measurements also showed that the Kapton(R) and Upilex(R) materials increased only 1-2%, but the remaining materials increased 5-8%. Based on tensile property measurements made in air following the test, the failure stress of every type of polymer film decreased as a result of irradiation. The polymers most stable in reflectance, namely Upilex(R) and Kapton(R), were also the strongest in tension before irradiation, and they retained the greatest percentage of tensile strength. The films less stable in reflectance were also weaker in tension, and lost more tensile strength as a result of irradiation. The apparent failure strain (as a percent of original gage length) of every type of polymer film except TOR-RC, decreased as a result of irradiation.

Russell, Dennis A.↗
NASA NTRS2001

The Constitutive Modeling of Thin Films with Randon Material Wrinkles

Material wrinkles drastically alter the structural constitutive properties of thin films. Normally linear elastic materials, when wrinkled, become highly nonlinear and initially inelastic. Stiffness' reduced by 99% and negative Poisson's ratios are typically observed. This paper presents an effective continuum constitutive model for the elastic effects of material wrinkles in thin films. The model considers general two-dimensional stress and strain states (simultaneous bi-axial and shear stress/strain) and neglects out of plane bending. The constitutive model is derived from a traditional mechanics analysis of an idealized physical model of random material wrinkles. Model parameters are the directly measurable wrinkle characteristics of amplitude and wavelength. For these reasons, the equations are mechanistic and deterministic. The model is compared with bi-axial tensile test data for wrinkled Kaptong(Registered Trademark) HN and is shown to deterministically predict strain as a function of stress with an average RMS error of 22%. On average, fitting the model to test data yields an RMS error of 1.2%

Murphey, Thomas W.↗
NASA NTRS2002

Radiation Durability of Candidate Polymer Films for the Next Generation Space Telescope Sunshield

The Next Generation Space Telescope (NGST), anticipated to be launched in 2009 for a 10-year mission, will make observations in the infrared portion of the spectrum to examine the origins and evolution of our universe. Because it must operate at cold temperatures in order to make these sensitive measurements, it will use a large, lightweight, deployable sunshield, comprised of several polymer film layers, to block heat and stray light. This paper describes laboratory radiation durability testing of candidate NGST sunshield polymer film materials. Samples of fluorinated polyimides CP1 and CP2, and a polvarylene ether benzimidazole. TOR-LM(TM), were exposed to 40 keV electron and 40 keV proton radiation followed by exposure to vacuum ultraviolet (VUV) radiation in the 115 to 200 nm wavelength range. Samples of these materials were also exposed to VUV without prior electron and proton exposure. Samples of polyimides Kapton HN, Kapton E, and Upilex-S were exposed to electrons and protons only, due to limited available exposure area in the VUV facility. Exposed samples were evaluated for changes in solar absorptance and thermal emittance and mechanical properties of ultimate tensile strength and elongation at failure. Data obtained are compared with previously published data for radiation durability testing of these polymer film materials.

Dever, Joyce↗
NASA NTRS2008

Modification of the Surface Properties of Polyimide Films using POSS Deposition and Oxygen Plasma Exposure

Topographically rich surfaces were generated by spray-coating organic solutions of a polyhedral oligomeric silsesquioxane, octakis (dimethylsilyloxy) silsesquioxane (POSS), on Kapton HN films and exposing them to radio frequency generated oxygen plasma. Changes in both surface chemistry and topography were observed. High-resolution scanning electron microscopy indicated substantial modification of the POSS-coated polyimide surface topographies as a result of oxygen plasma exposure. Water contact angles varied from 104 deg for unexposed POSS-coated surfaces to approximately 5 deg, for samples exposed for 5 h. Modulation of the dispersive and polar contributions to the surface energy was determined using van Oss Good Chaudhury theory.

Wohl, Christopher J.↗
NASA NTRS2012

A Peculiar Class of Debris Disks from Herschel/DUNES: A Steep Fall Off in the Far Infrared

Context. The existence of debris disks around old main sequence stars is usually explained by continuous replenishment of small dust grains through collisions from a reservoir of larger objects. Aims. We present photometric data of debris disks around HIP 103389 (HD199260), HIP 100350 (HN Peg, HD206860), and HIP 114948 (HD 219482), obtained in the context of our Herschel Open TIme Key Program DUNES (DUst around NEarby Stars). Methods. We used Herschel/PACS to detect the thermal emission of the three debris disks with a 30 sigma sensitivity of a few mJy at l00 micron and 160 micron. In addition, we obtained Herschel/PACS photometric data at 70 micron for HIP 103389. These observations are complemented by a large variety of optical to far-infrared photometric data. Two different approaches are applied to reduce the Herschel data to investigate the impact of data reduction on the photometry. We fit analytical models to the available spectral energy distribution (SED) data using the fitting method of simulated therma1 annealing as well as a classical grid search method. Results. The SEDs of the three disks potentially exhibit an unusually steep decrease at wavelengths >= 70 micron. We investigate the significance of the peculiar shape of these SEDs and the impact on models of the disks provided it is real. Using grain compositions that have been applied successfully for modeling of many other debris disks, our modeling reveals that such a steep decrease of the SEDs in the long wavelength regime is inconsistent with a power-law exponent of the grain size distribution -3.5 expected from a standard equilibrium collisional cascade. In contrast, a steep grain size distribution or, alternatively an upper grain size in the range of few tens of micrometers are implied. This suggests that a very distinct range of grain sizes would dominate the thermal. emission of such disks. However, we demonstrate that the understanding of the data of faint sources obtained with Herschel is still incomplete and that the significance of our results depends on the version of the data reduction pipeline used. Conclusions. A new mechanism to produce the dust in the presented debris disks, deviations from the conditions required for a standard equilibrium collisional cascade (grain size exponent of -3.5), and/or significantly different dust properties would be necessary to explain the potentially steep SED shape of the three debris disks presented.

Ertel, S.↗
NASA NTRS2012

An Investigation of Stress Dependent Atomic Oxygen Erosion of Black Kapton Observed on MISSE 6

Black Kapton XC polyimide was flown as part of the Polymer Film Tensile Experiment (PFTE) on Materials International Space Station Experiment 6 (MISSE 6). The purpose of the experiment was to expose a variety of polymer films, typical of those used for thermal control blankets or supporting membranes on Earth orbiting spacecraft, to the low Earth orbital (LEO) environment under both relaxed and tension conditions. Black Kapton XC under tensile stress experienced a higher erosion rate during exposure in LEO than the same material that was flown in a relaxed condition. Testing conducted to determine the magnitude of the stress and erosion dependence using a ground-based thermal energy atomic oxygen plasma showed a slight dependence of erosion yield on stress for Kapton HN and Black Kapton XC, but not to the extent observed on MISSE 6. More testing is needed to isolate the factors present in LEO that cause stress dependent erosion.

Miller, Sharon K. R.↗
NASA NTRS2015

Coming of Age: Polarization as a Probe of Plant Canopy Water Status

We tested the hypothesis that the relative water content (RWC) of the sunlit leaves in a plant canopy may be estimated from polarized canopy imagery. Recently (IGARSS, July 27-31, 2015, Milan, Italy), we reported the results of laboratory polarization measurements of single detached leaves during dry down. We found that RWC was linearly related to the ratio of the reflectance of the interior of the leaf and the leaf transmittance. Here we report application of the laboratory results to estimate RWC for sunlit leaves in a plant canopy. Using a commercial-off-the-shelf (COTS) Nikon 810 camera with Nikkor 300 mm lens and Polaroid type HN-22 linear polarizer, we photographed in the principle plane a plant canopy displaying a gradient of water stress and collected, at each of multiple points along the gradient, two images, one with the polarization filter oriented for maximum scene response and a second with the filter oriented for minimum scene response. We converted the digital values in the two images to reflectance factor with reference to images of a white, flat, horizontal Spectralon surface. We classified the polarization imagery, identifying reflecting leaves, transmitting leaves, other sunlit vegetation and shadows. For each image pair we normalized the leaf internal reflectance by dividing by the cosine of the angle of incidence of the sunlight on the leaf, selected the leaf maximum transmittance in the scene and divided to obtain the ratio reflectance/transmittance, which we compared with leaf RWC. We determined the leaf relative water content by harvesting a section of leaf and immediately placing it in a sealed container in an ice chest. Later in the laboratory the leaf sample was weighed, rehydrated, weighed, dried and again weighed. RWC was determined using the standard formula. Our experimental results support our hypothesis, suggesting that the RWC of sunlit leaves in a plant canopy may be estimated from analysis of polarization imagery collected by a COTS camera system. Unlike remotely sensed estimates of canopy equivalent water thickness, our estimates of the RWC of sunlit canopy leaves provide leaf physiological information. We propose RWC estimates based upon sunlit leaves are more relevant to assessing the water status of a plant canopy than would be RWC estimates based upon large FOV canopy measurements.

estimates↗