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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A theoretical investigation of the (0001) covellite surfaces

We report on the properties of the (0001) covellites surfaces, which we investigate by periodic slab density functional theory calculations. The absolute surface energies have been computed for all bulk terminations, showing that surfaces terminated by the flat CuS layer are associated with the lowest surface energy. Cleavage is predicted to occur across the [0001] interlayer Cu–S bond. The surfaces obtained by lowest energy cleavage are analyzed in terms of the atomic vertical relaxation, workfunction, and surface band structure. Our study predicts the presence of a shallow p{sub z}-derived surface state located 0.26 eV below the Fermi level, which is set to play an important role in the surface reactivity of covellite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles

In order to reveal the influence of n-type doping and point defects on the electronic and optical properties of GaN (0001) surface, the pristine and defective n-GaN (0001) surface models are established. The formation energy, work function, atomic structure, electronic and optical properties of these surfaces are discussed by first-principles calculations. The results show that the defects have the strong tendency to be close to the surface position, and the N interstitial defect (N{sub i}) and the Ga vacancy (V{sub Ga}) are easily formed. The work function of the surface with V{sub Ga} drops the greatest, and the conductivity of n-type increases. In addition, the absorption coefficient of the surface with various defects is smaller than that of the pristine n-type surface. The appropriate amount of Ga vacancies can increase the probability of electron emission, but it is not conducive to the absorption of photons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Phenomena of solid state grain boundaries phase transition in technology

The results of study the phenomenon, discovered by author (1971), of the phase transition of grain boundary by the formation of two-dimensional liquid or quasi-liquid films have been done. The described phenomena of the first order phase transition (two-dimensional melting) at temperatures 0.6 – 0.9 T{sub S0} (of the solid state melting point) is a fundamental property of solid crystalline materials, which has allowed to revise radically scientific representations about a solid state of substance. Using the mathematical tools of the film thermodynamics it has been obtained the generalized equation of Clausius - Clapeyron type for two-dimensional phase transition. The generalized equation has been used for calculating grain boundary phase transition temperature T{sub Sf} of any metal, which value lies in the range of (0.55…0.86) T{sub S0}. Based on these works conclusions the develop strategies for effective forming of coatings (by thermo-chemical processing) on surface layers of functional alloys and hard metals have been made. The short overview of the results of some graded alloys characterization has been done.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

X-ray constraints on large scale clustering

HEAO-1 A2 all-sky survey data are analyzed to investigate the autocorrelation function of the surface brightness fluctuations of the extra-galactic 2-10-keV X-ray background on angular scales ranging from 3 to 27 deg. No significant signal has been detected on any scale. The derived upper limits set important bounds on correlated emission on scales of 10 Mpc or greater. X-ray data are found to be compatible with optical estimates of the two-point spatial correlation function of rich clusters of galaxies and with recent predictions for their cosmological evolution. Constraints on clustering of active galactic nuclei and on its dependence on cosmic time are analyzed in the light of results of recent optical studies.

De Zotti, G.↗
DOE OSTI2013

Theoretical study of the adsorption of 3d- and 4d-metals on a WC(0001) surface

The interaction of 3d- and 4d-metals with a WC(0001) surface has been studied theoretically by density-functional theory methods depending on surface termination and adsorbate position. The most stable sites of metal adsorption on the surface have been determined. The binding energy of d-metals with the surface is shown to be higher in the case of carbon terminated surface. This is explained by the predominant ionic-covalent contribution to the chemical bond at the interface, with the bond ionicity being determined by charge transfer from the metals to the electronegative carbon. Analysis of the electronic and structural characteristics has revealed the factors affecting the bonding energetics at the metal-carbide interface depending on the metal d-shell filling with electrons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Lectin-functionalized poly(glycidyl methacrylate)-block-poly(vinyldimethyl azlactone) surface supports for high avidity microbial capture

Microbial exopolysaccharides (EPS) play a critical and dynamic role in shaping the interactions between microbial community members and their local environment. The capture of targeted microbes using surface immobilized lectins that recognize specific extracellular oligosaccharide moieties offers a non-destructive method for functional characterization based on EPS content. In this report, we evaluate the use of the block co-polymer, poly(glycidyl methacrylate)-block-4,4-dimethyl-2-vinylazlactone (PGMA-b-PVDMA), as a surface support for lectin-specific microbial capture. Arrays of circular polymer supports ten micron in diameter were generated on silicon substrates to provide discrete, covalent coupling sites for Triticum vulgare and Lens culinaris lectins. These supports promoted microbe adhesion and colony formation in a lectin-specific manner. Silicon posts with similar topography containing only physisorbed lectins showed significantly less activity. These results demonstrate that micropatterned PGMA-b-PVDMA supports provide a unique platform for microbial capture and screening based on EPS content by combining high avidity lectin surfaces with three-dimensional topography.

block co-polymers↗
NASA NTRS1994

Monoclonal antibodies directed against surface molecules of multicell spheroids

The objective of this project is to generate a library of monoclonial antibodies (MAbs) directed against surface molecules of tumor and transformed cells grown as multicell spheroids (MCS). These MCS are highly organized, 3-dimensional multicellular structures which exhibit many characteristics of in vivo organized tissues which are not found in conventional monolayer or suspension culture. In brief, MCS combine the relevance or organized tissues with in vitro methodology making the MCS a good model system to study the interactions of mammalian cells, and thereby provide a functional assay for surface adhesion molecules. This project also involves investigations of cell-cell interactions in a gravity-based environment. It will provide an important base of scientific information for future comparative studies on the effects of hypergravity and simulated microgravity environments on cell-cell interactions. This project also has the potential to yield important materials (e.g. cellular products) which may be useful for the diagnosis and/or treatment of certain human diseases. Moreover, this project supports the training of one undergraduate and one graduate student; thus, it will also assist in developing a pool of future scientists with research experience in gravitational biology research.

Martinez, Andrew O.↗
DOE OSTI2015

SPECTROSCOPIC INFRARED EXTINCTION MAPPING AS A PROBE OF GRAIN GROWTH IN IRDCs

We present spectroscopic tests of MIR to FIR extinction laws in IRDC G028.36+00.07, a potential site of massive star and star cluster formation. Lim and Tan developed methods of FIR extinction mapping of this source using Spitzer-MIPS 24 μm and Herschel-PACS 70 μm images, and by comparing to MIR Spitzer-IRAC 3–8 μm extinction maps, found tentative evidence for grain growth in the highest mass surface density regions. Here we present results of spectroscopic infrared extinction mapping using Spitzer-IRS (14–38 μm) data of the same Infrared dark cloud (IRDC). These methods allow us to first measure the SED of the diffuse Galactic interstellar medium that is in the foreground of the IRDC. We then carry out our primary investigation of measuring the MIR to FIR opacity law and searching for potential variations as a function of mass surface density within the IRDC. We find relatively flat, featureless MIR–FIR opacity laws that lack the ∼12 and ∼35 μm features associated with the thick water ice mantle models of Ossenkopf and Henning. Their thin ice mantle models and the coagulating aggregate dust models of Ormel et al. are a generally better match to the observed opacity laws. We also find evidence for generally flatter MIR to FIR extinction laws as mass surface density increases, strengthening the evidence for grain and ice mantle growth in higher density regions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

The Salinity Retrieval Algorithms for the NASA Aquarius Version 5 and SMAP Version 3 Releases

The Aquarius end-of-mission (Version 5) salinity data set was released in December 2017. This article gives a comprehensive overview of the main steps of the Level 2 salinity retrieval algorithm. In particular, we will discuss the corrections for wind induced surface roughness, atmospheric oxygen absorption, reflected galactic radiation and side-lobe intrusion from land surfaces. Most of these corrections have undergone major updates from previous versions, which has helped mitigating temporal and zonal biases. Our article also discusses the ocean target calibration for Aquarius Version 5. We show how formal error estimates for the Aquarius retrievals can be obtained by perturbing the input to the algorithm. The performance of the Aquarius Version 5 salinity retrievals is evaluated against salinity measurements from the ARGO network and the HYCOM model. When stratified as function of sea surface temperature or sea surface wind speed, the difference between Aquarius Version 5 and ARGO is within +/-0.1 psu. The estimated global RMS uncertainty for monthly 100 km averages is 0.128 psu for the Aquarius Version 5 retrievals. Finally, we show how the Aquarius Version 5 salinity retrieval algorithm is adapted to retrieve salinity from the Soil-Moisture Active Passion (SMAP) mission.

retrieval algorithm↗
NASA NTRS2018

The Salinity Retrieval Algorithms for the NASA Aquarius Version 5 and SMAP Version 3 Releases

The Aquarius end-of-mission (Version 5) salinity data set was released in December 2017. This article gives a comprehensive overview of the main steps of the Level 2 salinity retrieval algorithm. In particular, we will discuss the corrections for wind induced surface roughness, atmospheric oxygen absorption, reflected galactic radiation and side-lobe intrusion from land surfaces. Most of these corrections have undergone major updates from previous versions, which has helped mitigating temporal and zonal biases. Our article also discusses the ocean target calibration for Aquarius Version 5. We show how formal error estimates for the Aquarius retrievals can be obtained by perturbing the input to the algorithm. The performance of the Aquarius Version 5 salinity retrievals is evaluated against salinity measurements from the ARGO network and the HYCOM model. When stratified as function of sea surface temperature or sea surface wind speed, the difference between Aquarius Version 5 and ARGO is within +-0.1 psu. The estimated global RMS uncertainty for monthly 100 km averages is 0.128 psu for the Aquarius Version 5 retrievals. Finally, we show how the Aquarius Version 5 salinity retrieval algorithm is adapted to retrieve salinity from the Soil-Moisture Active Passion (SMAP) mission.

calibration↗
NASA NTRS1986

Radarclinometry for the Venus radar mapper

Already van Diggelen (1951) made use of the photometric function of a surface for the purpose of translating image variegation into slope and relief information, while the development of a method for producing a topographic map from a photometric image begins with Rindfleisch (1966). The term 'photoclinometry' was invented for the involved process. The present study is concerned with the adaptation of photoclinometry to radar imagery. The radar image as a candidate for photoclinometry offers both advantages and disadvantages when compared to ordinary optical images. The simplicity of the photometric function is the most obvious advantage. Attention is given to radiative transfer, the employment of differential geometry, and aspects of calibration.

Wildey, R. L.↗
NASA NTRS1977

The multiple applications of electrons in space

An electron source such as a simple cathode is a cheap and light device which can serve several technological and scientific purposes in space: (1) electrostatic charging of a spacecraft can be limited by releasing electrons accumulated on the conductive elements of their surface; (2) the erosion of conductive coatings and the ability of conductive paints to withstand the space environment can be evaluated by monitoring the flow of charged particles impinging on their surface; (3) measuring the current collected by the spacecraft surface as a function of its potential with respect to an emitter is a very sensitive diagnostic technique which can yield a number of plasma parameters, such as density and temperature; (4) it is possible to convert the thermal motion of space plasmas into electrical energy by collecting energetic electrons and returning them to the medium as cold particles; (5) a wave in a plasma is characterized by a conduction current density which gives rise to fluctuations of the current flowing to the surface.

Grard, R. J. L.↗
NASA NTRS1984

Voyager Feature-fixed Photometry of Iapetus

Iapetus is one of the most mysterious objects in the Solar System. As indicated by previous ground-based studies and dramatically confirmed by the Voyager images, the surface of this satellite has a strikingly bimodal distribution of albedo and color. While the underlying object seems to be a largely icy satellite similar to Rhea, the leading hemisphere of Iapetus is dominated by a very dark patch of hemispheric scale. The symmetry of this dark material with respect to the orbital motion of the satellite strongly suggests an external control, if not necessarily an external origin, for the dark material. Quantitative photometric techniques are used to map the photometric function of the surface of the material over Iapetus. The approach is to study clearly defined surface areas that appear on a number of Voyager images obtained under different spacecraft and lighting geometries.

Goguen, J.↗
NASA NTRS2002

Influence of Turbulence on the Restraint of Liquid Jets by Surface Tension in Microgravity Investigated

Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, surface tension forces must contain jets. To model this phenomenon, a numerical method that tracks the fluid motion and the surface tension forces is required. Jacqmin has developed a phase model that converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly away. Previous attempts at this formulation were criticized for smearing the interface. This can be overcome by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function. The solution of this equation can be rewritten as two coupled Poisson equations that also include the velocity. After the code was implemented in axisymmetric form and verified by several test cases at the NASA Glenn Research Center, the drop tower runs of Aydelott were modeled. Work last year with a laminar model was found to overpredict Aydelott's results, except at the lowest Reynolds number conditions of 400. This year, a simple turbulence model was implemented by adding a turbulent viscosity based on the mixing-length hypothesis and empirical measurements of previous works. Predictions made after this change was implemented have been much closer to experimentally observed flow patterns and geyser heights. Two model runs is shown. The first, without any turbulence correction, breaks through the free surface and strikes the far end of the tank. In the second, the turbulence spreads the jet momentum over more of the free surface, enabling the surface tension forces to turn the jet back into the bulk liquid. The model geyser height with the second model is 1.1 cm. This is quite close to the 1.5-cm geyser height measured by Aydelott.

Chato, David J.↗
DOE OSTI2018

The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface

Based on the density functional theory, we investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO{sub 2} (110) surface. The adsorption capacities of the perfect and defective surfaces follow in the sequence as: oxygen-deficient model >perfect surface >hafnium-deficient model. When the oxygen molecules adsorb on the nonmagnetic perfect HfO{sub 2} surface, the system has a local magnetic moment and the antiferromagnetic coupling is more stable. For the defective cubic HfO{sub 2} (110) surface, it is found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy. And the hafnium vacancy could induce a large magnetic moment while the oxygen vacancy alone could not. After adsorption of the oxygen molecule, the nonmagnetic oxygen-deficient HfO{sub 2} model is transformed into the magnetic surface. On the contrary, the introduction of adsorbed oxygen molecule causes the magnetic moment of hafnium-deficient HfO{sub 2} surface to reduce. Additionally, if the oxygen molecules adsorb on the defective HfO{sub 2} (110) surface, the ferromagnetic coupling is energetically favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Computational Methods to Characterize Panel Loading Conditions for Accelerated Testing

Panel cracking and degradation due to wind loading are known to have a detrimental effect on power output. Recreating these damaging conditions in a controlled experimental setting requires an understanding of the loads being generated at the panel surface as a function of both wind speed, wind direction, and panel orientation. To better understand these relationships, a computational fluid dynamics (CFD) simulation package was constructed using an open-source Python library for solving partial differential equations with the finite element method. This CFD package allows the simulated wind speed and panel orientation of a multi-panel array to be easily changed and provides the capability to measure the traction forces at discrete points along the sun-facing and ground-facing surface of an interior panel residing in the wake of one or more upstream panels. A parameter exploration was performed in which the panel angle was varied in even increments from -70 deg to 70 deg and the wind speed was varied from 2 to 30 m/s. During post processing, the measured traction along the panel surface was averaged spatially and interpreted as a time-varying signal, where further processing of this signal yielded the root mean square amplitude and a characteristic frequency associated with the loading. This study found that higher wind speeds are generally associated with increased amplitude of loading and that the panel orientation angle can significantly exacerbate or mitigate this loading. These outcomes are presented along with current work on higher-fidelity verification simulations and recommendations for performing accelerated experimental testing.

loading↗
DOE OSTI2018

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

We have explored functionalizing metal catalysts with surface ligands as an approach to facilitate electrochemical carbon dioxide reduction reaction (CO 2 RR). To provide a molecular level understanding of the mechanism by which this enhancement occurs, we combine in situ spectroscopy analysis with an interpretation based on quantum mechanics (QM) calculations. We find that a surface ligand can play a critical role in stabilizing the chemisorbed CO 2 , which facilitates CO 2 activation and leads to a 0.3 V decrease in the overpotential for carbon monoxide (CO) formation. Moreover, the presence of the surface ligand leads to nearly exclusive CO production. At -0.6 V (versus reversible hydrogen electrode, RHE), CO is the only significant product with a faradic efficiency of 93% and a current density of 1.9 mA cm –2 . This improvement corresponds to 53-fold enhancement in turnover frequency compared with the Ag nanoparticles (NPs) without surface ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

PyProcar: A Python library for electronic structure pre/post-processing

The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. Furthermore, the mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each k-point in a k-mesh and for each band can be used to project other properties such as electron–phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.

97 MATHEMATICS AND COMPUTING↗