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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Transmission X-ray scattering as a probe for complex liquid-surface structures

The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

Fukuto, Masafumi↗
DOE OSTI2022

Effect of applied potential on metal surfaces: Surface energy, Wulff shape and charge distribution

Here we use grand canonical density functional theory to predict the surface energies, Wulff shapes, charge distributions and catalytically active sites of different metal surfaces under electrochemical conditions. We propose a method for computing surface energies from grand canonical density functional theory (GC-DFT) calculations of periodic slab models and use it to compute the surface energies of the facets of Pt, Cu, and Ag crystals to predict their Wulff shapes under electrochemical conditions. GC-DFT predicts that, for the pure metals studied, solvation only slightly affects the Wulff shape while applied potentials considerably affect the surface energies and corresponding Wulff shapes. We used Bader charge analysis of GC-DFT computed electron densities to investigate the effect of applied potential on the distribution of electron density over the atoms of the surfaces of Pt, Cu, Ag, and the 75–25 Ag-Pt and Au-Ni alloys. This analysis shows that, under an applied potential, the electron density is unevenly distributed over the surface atoms and that the charges of atoms more exposed to solvent are more sensitive to bias. Our results show that the most sensitive atom to bias can be used to identify the most favorable adsorption site and thus, the active sites of electrochemical reactions, which is computationally less demanding than calculating the adsorption energies on all possible adsorption sites.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic structure of YbB 6 : Is it a topological insulator or not?

Here, to finally resolve the controversial issue of whether or not the electronic structure of YbB6 is nontrivially topological, we have made a combined study using angle-resolved photoemission spectroscopy (ARPES) of the nonpolar (110) surface and density functional theory (DFT). The flat-band conditions of the (110) ARPES avoid the strong band bending effects of the polar (001) surface and definitively show that YbB 6 has a topologically trivial B 2p–Yb 5d semiconductor band gap of ~0.3 eV. Accurate determination of the low energy band topology in DFT requires the use of a modified Becke-Johnson exchange potential incorporating spin-orbit coupling and an on-site Yb 4f Coulomb interaction U as large as 7 eV. The DFT result, confirmed by a more precise GW band calculation, is similar to that of a small gap non-Kondo nontopological semiconductor. Additionally, the pressure-dependent electronic structure of YbB 6 is investigated theoretically and found to transform into a p–d overlap semimetal with small Yb mixed valency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Calibration of field reference panel and radiometers used in FIFE 1989

Remote sensing of the earth's surface features involves the measurement of reflected solar radiation and the interpretation of the data in biophysical terms. Reflected radiation is a function of the surface properties and incident solar irradiance. The amount of radiation reflected from a surface is compared to the amount of solar radiation received at the surface as a means of comparing information from different times of day as well as for different days of the year. Thus, it is imperative to calibrate the instruments used to measure the incoming and reflected radiation.

Blad, Blaine L.↗
NASA NTRS2014

An Evaluation of a Passively Cooled Cylindrical Spectrometer Array in Lunar Orbit

This thesis will evaluate a passively cooled cylindrical spectrometer array in lunar orbit characterizing the thermal response in order to provide context for decision-making to scientists and engineers. To provide perspective on thermal issues and controls of space science instruments, a background search of historical lunar missions is provided. Next, a trial science mission is designed and analyzed which brings together the elements of the background search, lunar orbit environment and passive cooling. Finally, the trial science mission analysis results are provided along with the conclusions drawn. Scintillators are materials that when struck by particle radiation, absorb the particle energy which is then reemitted as light in or near the visible range. Nuclear astrophysics utilizes scintillating materials for observation of high-energy photons which are generated by sources such as solar flares, supernovae and neutron stars. SPMs are paired with inorganic scintillators to detect the light emitted which is converted into electronic signals. The signals are captured and analyzed in order to map the number and location of the high-energy sources. The SPM is utilized as it has single photon sensitivity, low voltage requirements and a fast response. SPMs are also compact, relatively inexpensive and allow the usage of lower-cost scintillating materials within the spectrometer. These characteristics permit large-area arrays while lowering cost and power requirements. The ability of a spectrometer to record and identify the interaction of high-energy photons for scientific return is not a trivial matter. Background noise is generated when particles that have not originated from the desired distant source impact the spectrometer. Additionally, thermally induced electrical signals are randomly generated within the SPM even in the absence of light which is referred to as dark current. Overcoming these obstacles requires greater light emittance and energy resolution with reduced dark current. Strong scintillation photon emittance ensures that low energy impacts will produce enough visible photons to be detected by the SPM. Higher energy resolution will ensure that single photon impacts can be distinguished from others of similar wavelength and energy; reduced dark current decreases the generation of random signals not associated with a photon impact. Increasing efficiency in each of these properties in a spectrometer comprised of inorganic scintillators and SPMs requires low temperatures. Low temperature maintenance in a lunar environment presents many unique challenges of its own. Even with the accumulated successes of past missions, the lunar environment remains a thermal challenge for engineers. The lunar orbit thermal environment is driven by radiation from three sources, direct solar radiation, reflected solar radiation from the lunar surface (albedo) and lunar radiation (Clawson 2002). Direct solar radiation values are consistent with those seen in Earth orbit (1325 W/m2) (Clawson 2002). The percentage of solar radiation reflected from the moon is consistently very low with the moon's dark regolith covered surface absorbing nearly 90% of the incident light (Clawson 2002). Yet, it is this absorption that gives the lunar orbit environment one of its most difficult thermal attributes as the absorbed solar radiation is released from the lunar surface as infrared radiation (IR). IR is of a wavelength that is readily absorbed by surfaces designed to function as radiation emitters. It is practical to therefore "choose radiator locations and spacecraft attitude to minimize radiator views to the lunar surface, when possible...pointing the radiator towards the sun to some extent, to minimize its view to the lunar surface, is frequently preferable. (Clawson 2002)" Additionally, the amount of direct solar radiation, lunar IR and albedo an orbiting satellite receives varies from one side of the moon to the other as the moon blocks the sun from view. This environment produces large temperature variations in a satellite's instrumentation, control electronics and propulsion systems which must be understood to characterize operating temperature envelopes.

Waggoner, Jason↗
DOE OSTI2019

Nitrogen-induced reconstructions on the Cr(001) surface

Here, we use spin-polarized density functional theory to describe the surface reconstructions formed when the Cr(001) surface is exposed to nitrogen. Our primary goal is to clarify the atomic structure of the N induced c(2x2) Cr(001) reconstruction and to study its properties. After analyzing the relative stability of several models with a ½ monolayer of N atoms on the surface, it was found that only two models were stable for different growth conditions. The first stable model shows two N atoms (per cell) adsorbed on hollow sites following a diagonal pattern. In the second, N atoms replace Cr atoms of the first monolayer, and after optimization, they end up in almost second layer positions. To compare with scanning tunneling microscopy experiments, simulated STM images, using the Tersoff-Hamann approximation, were obtained. Our two models can explain the two different c(2x2) Cr(001) reconstructions observed experimentally. The magnetic properties, such as magnetic moments and alignments, are discussed compared with experimental values.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Surface structure and hole localization in bismuth vanadate: A first principles study

The monoclinic and tetragonal phases of bismuth vanadate (BiVO{sub 4}) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO{sub 4} (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO{sub 4} are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Corrosion/Fragmentation of Layered Composite Cathode and Related Capacity/Voltage Fading during Cycling Process

Pristine and cycled layered structure cathode of Li[Li0.2Ni0.2M0.6]O2 samples are characterized by aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy. These analyses provide new insights on capacity/voltage fading mechanism of Li[Li0.2Ni0.2M0.6]O2. Sponge-like structure and fragment pieces were found on the surface of cathode after cycling. Mn2+ species and reduced Li content in the fragments caused significant capacity loss. These results also reveal the functional mechanism of surface coatings, e.g. AlF3, which can protect the electrode from etching by acidic species in the electrolyte, suppress cathode degradation and improve long-term cycling stability.

Voltage fading, fragmentation, etched surface, Mn2↗
DOE OSTI2012

Platinum nanostructures formed by femtosecond laser irradiation in water

Platinum nanostructures with various morphologies, such as spike-like, ripple-like and array-like structures, have been fabricated by 400 nm and 800 nm femtosecond laser irradiation in water. Different structures can be formed on the surfaces as a function of the laser wavelength, the fluence and scan methods. The reflectance measurements of these structures show much larger absorption on the irradiated surfaces than untreated platinum surfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1977

Backscattering from a Gaussian distributed, perfectly conducting, rough surface

The problem of scattering by random surfaces possessing many scales of roughness is analyzed. The approach is applicable to bistatic scattering from dielectric surfaces, however, this specific analysis is restricted to backscattering from a perfectly conducting surface in order to more clearly illustrate the method. The surface is assumed to be Gaussian distributed so that the surface height can be split into large and small scale components, relative to the electromagnetic wavelength. A first order perturbation approach is employed wherein the scattering solution for the large scale structure is perturbed by the small scale diffraction effects. The scattering from the large scale structure is treated via geometrical optics techniques. The effect of the large scale surface structure is shown to be equivalent to a convolution in k-space of the height spectrum with the following: the shadowing function, a polarization and surface slope dependent function, and a Gaussian factor resulting from the unperturbed geometrical optics solution. This solution provides a continuous transition between the near normal incidence geometrical optics and wide angle Bragg scattering results.

Brown, G. S.↗
NASA NTRS1994

Evaluation of current tropospheric mapping functions by Deep Space Network very long baseline interferometry

To compare the validity of current algorithms that map zenith tropospheric delay to arbitrary elevation angles, 10 different tropospheric mapping functions are used to analyze the current data base of Deep Space Network Mark 3 intercontinental very long baseline interferometric (VLBI) data. This analysis serves as a stringent test because of the high proportion of low-elevation observations necessitated by the extremely long baselines. Postfit delay and delay-rate residuals are examined, as well as the scatter of baseline lengths about the time-linear model that characterizes tectonic motion. Among the functions that utilize surface meteorological data as input parameters, the Lanyi 1984 mapping shows the best performance both for residuals and baselines, through the 1985 Davis function is statistically nearly identical. The next best performance is shown by the recent function of Niell, which is based on an examination of global atmospheric characteristics as a function of season and uses no weather data at the time of the measurements. The Niell function shows a slight improvement in residuals relative to Lanyi, but also an increase in baseline scatter that is significant for the California-Spain baseline. Two variants of the Chao mapping function, as well as the Chao tables used with the interpolation algorithm employed in the Orbit Determination Program software, show substandard behavior for both VLBI residuals and baseline scatter. The length of the California-Australia baseline (10,600 km) in the VLBI solution can vary by as much as 5 to 10 cm for the 10 mapping functions.

Sovers, O. J.↗
NASA NTRS1993

The condensation and vaporization behavior of ices containing SO2, H2S, and CO2: Implications for Io

In an extension of previously reported work on ices containing CO, CO2, H2O, CH3OH, NH3, and H2, measurements of the physical and infrared spectral properties of ices containing molecules relevant to Jupiter's moon Io are presented. These include studies on ice systems containing SO2, H2S, and CO2. The condensation and sublimation behaviors of each ice system and surface binding energies of their components are discussed. The surface binding energies can be used to calculate the residence times of the molecules on a surface as a function of temperature and thus represent important parameters for any calculation that attempts to model the transport of these molecules on Io's surface. The derived values indicate that SO2 frosts on Io are likely to anneal rapidly, resulting in less fluffy, 'glassy' ices and that H2S can be trapped in the SO2 ices of Io during night-time hours provided that SO2 deposition rates are on the order of 5 micrometers/hr or larger.

Sandford, Scott A.↗
NASA NTRS1990

On the relationship between isostatic elevation and the wavelengths of tectonic surface features on Venus

Venus lithospheric structure models are presently formulated in which regional isostatic elevation, d, and the spacing wavelength, lambda, of tectonic features formed due to horizontal extension and compression are functions of both surface thermal gradient and crustal thickness c. It is shown that, in areas of Venus where the upper mantle is stronger than the upper crust, the spacings of short-wavelength features should increase with increasing d, if that change in turn is due to increasing c, but should decrease with increasing d, if this change is in turn due to increasing surface thermal gradient.

Zuber, M. T.↗
DOE OSTI2018

Modeling of three-dimensional surfaces using high-level canonical piecewise-linear functions in cylindrical coordinates

In this paper, the potential application of the high-level canonical piecewise-linear model in the field of three-dimensional visualization is proposed. This idea emerges from the premise that a three-dimensional surface can be modeled by a continuous two-dimensional function. In this regard, the main contribution consists in providing a methodology for the construction of such function. For this purpose, the well-known algorithm used in the high-level canonical piecewise-linear model has been modified to achieve functions with greater graphing capability. One of the most notorious changes made with respect to the traditional methodology is the use of a new scheme of function domain partition. Contrary to the simplicial partitioning, in our proposal, an equally distributed angular partitioning is considered. With this, the resulting approximate function is expressed in cylindrical coordinates which overcome the typical limitation of graphs in Cartesian coordinates of only representing single-valued surfaces. Another remarkable change can be found in the range of evaluation of the function. Instead of using an open interval, in our approach, a closed interval from 0 to 2π is adopted. To support this proposal, illustrative case studies are reported. Numerical simulations demonstrate the effectiveness of this type of representation model not only in visual perception of three-dimensional surfaces, but also in more complex tasks like volume estimation.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

A method of calculating the total flow from a given sea surface topography

Using a simple dynamical model of a wind-driven ocean circulation of the Stommel type, and an analytical basis developed to objectively analyze the sea surface height residuals from an altimeter and, in the process, to determine the total flow instead of just the near surface geostrophic component associated with the given sea surface topography. The method is based on first deriving the solution to the forced problem for a given wind stress required to develop a hypothetical true or perfect data field and to establishing the basis for the objective analysis. The stream function and the surface height field for the forced problem are developed in terms of certain characteristic functions with the same expansion coefficients for both fields. These characteristic functions are simply the solutions for a homogeneous elliptic equation for the stream function and the solutions of an inhomogeneous balance equation for the height field. For the objective analysis, using a sample of randomly selected height values from the true data field, the height field characteristic functions are used to fit the given topography in a least squares sense. The resulting expansion coefficients then permit the synthesis of the total flow field via the stream function characteristic modes and the solution is perfectly well behaved even along the equator. The method of solution is easily adaptable to realistic ocean basis by straight forward numerical methods. The analytical basis of the theory and the results for an ideal rectangular basin on a beta plane are described.

Rao, Desiraju B.↗
DOE OSTI2015

Potassium-induced effect on structure and chemical activity of Cu x O/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of Cu x O/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on Cu x O/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the Cu x O rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of Cu x O/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on Cu x O/Cu(111), but being able to accelerate the activation of CO 2 . Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Shape-Controlled NaTaO 3 by Flux-Mediated Synthesis

NaTaO 3 is a stable and wide bandgap n-type semiconductor material with many different applications. Here, a flux-mediated synthesis method is presented for NaTaO 3 resulting in highly distinctive, substrate covering shapes via precursor chemistry variation at comparatively low temperatures. It is found that the microstructure of the resulting NaTaO 3 films can be varied from nanocubes to smooth thin films. These shapes and surface chemistries can be correlated by employing density functional theory calculations and surface sensitive X-ray photoemission spectroscopy. This study provides guidance on how to synthesize the material and tailor its shape and surface termination for different applications. Finally, as a proof of concept of one possible application, NaTaO 3 is applied to perovskite solar cells as the electron transport layer, resulting in conversion efficiencies of >19%. Further, this study provides a new strategy for designing ternary oxide thin films for renewable energy applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗