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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface

Understanding the structure and reactivity of quartz–water interfaces is critical for numerous applications in the geological, environmental, and biological sciences. However, disagreements on the atomic-level structure of the interfaces between experiments and simulations are hampering our ability to predict the surface reactivity. Here, we used density functional tight-binding (DFTB)-based molecular dynamics to simulate a series of quartz (101) surfaces having different types and densities of surface defects in water and compared them with the structures determined by X-ray reflectivity measurements. The DFTB simulations are able to reproduce previous classical and quantum mechanical predictions of the pristine quartz (101)–water interface that disagree with experimental observations. To remedy this situation, a set of defective quartz surfaces having various surface silicon (Si) vacancies were built as indicated by recent experimental studies. We found that the rotation of surface [SiO 4 ] tetrahedra near Si vacancies can lead to outward displacements of Si atoms similar to those observed in the experiments. The presence of additional surface Si vacancies caused inward relaxations of terminal oxygens through the formation of hydrogen bonds. Finally, the overall results indicate that the quartz (101)–water interface may include a mixture of geminal (≡Si–(OH) 2 )- and vicinal (≡Si–OH)-type silanol groups together with the presence of surface Si vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Methods of Attaching or Grafting Carbon Nanotubes to Silicon Surfaces and Composite Structures Derived Therefrom

The present invention is directed toward methods of attaching or grafting carbon nanotubes (CNTs) to silicon surfaces. In some embodiments, such attaching or grafting occurs via functional groups on either or both of the CNTs and silicon surface. In some embodiments, the methods of the present invention include: (1) reacting a silicon surface with a functionalizing agent (such as oligo(phenylene ethynylene)) to form a functionalized silicon surface; (2) dispersing a quantity of CNTs in a solvent to form dispersed CNTs; and (3) reacting the functionalized silicon surface with the dispersed CNTs. The present invention is also directed to the novel compositions produced by such methods.

Tour, James M.↗
DOE OSTI2019

Control of MXenes’ electronic properties through termination and intercalation

MXenes are an emerging family of highly-conductive 2D materials which have demonstrated state-of-the-art performance in electromagnetic interference shielding, chemical sensing, and energy storage. To further improve performance, there is a need to increase MXenes’ electronic conductivity. Tailoring the MXene surface chemistry could achieve this goal, as density functional theory predicts that surface terminations strongly influence MXenes' Fermi level density of states and thereby MXenes’ electronic conductivity. Here, we directly correlate MXene surface de-functionalization with increased electronic conductivity through in situ vacuum annealing, electrical biasing, and spectroscopic analysis within the transmission electron microscope. Furthermore, we show that intercalation can induce transitions between metallic and semiconductor-like transport (transitions from a positive to negative temperature-dependence of resistance) through inter-flake effects. These findings lay the groundwork for intercalation- and termination-engineered MXenes, which promise improved electronic conductivity and could lead to the realization of semiconducting, magnetic, and topologically insulating MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Anatomy structure creation and editing using 3D implicit surfaces

Purpose: To accurately reconstruct, and interactively reshape 3D anatomy structures' surfaces using small numbers of 2D contours drawn in the most visually informative views of 3D imagery. The innovation of this program is that the number of 2D contours can be very much smaller than the number of transverse sections, even for anatomy structures spanning many sections. This program can edit 3D structures from prior segmentations, including those from autosegmentation programs. The reconstruction and surface editing works with any image modality. Methods: Structures are represented by variational implicit surfaces defined by weighted sums of radial basis functions (RBFs). Such surfaces are smooth, continuous, and closed and can be reconstructed with RBFs optimally located to efficiently capture shape in any combination of transverse (T), sagittal (S), and coronal (C) views. The accuracy of implicit surface reconstructions was measured by comparisons with the corresponding expert-contoured surfaces in 103 prostate cancer radiotherapy plans. Editing a pre-existing surface is done by overdrawing its profiles in image views spanning the affected part of the structure, deleting an appropriate set of prior RBFs, and merging the remainder with the new edit contour RBFs. Two methods were devised to identify RBFs to be deleted based only on the geometry of the initial surface and the locations of the new RBFs. Results: Expert-contoured surfaces were compared with implicit surfaces reconstructed from them over varying numbers and combinations of T/S/C planes. Studies revealed that surface-surface agreement increases monotonically with increasing RBF-sample density, and that the rate of increase declines over the same range. These trends were observed for all surface agreement metrics and for all the organs studied--prostate, bladder, and rectum. In addition, S and C contours may convey more shape information than T views for CT studies in which the axial slice thickness is greater than the pixel size. Surface editing accuracy likewise improves with larger sampling densities, and the rate of improvement similarly declines over the same conditions. Conclusions: Implicit surfaces based on RBFs are accurate representations of anatomic structures and can be interactively generated or modified to correct segmentation errors. The number of input contours is typically smaller than the number of T contours spanned by the structure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Escape Depth of Secondary and Photoelectrons from CdTe Films with a Ba Film

Escape zone depths λ' for true-secondary electrons and photoelectrons from pure CdTe and CdTe with a Ba film of thickness θ ≤ 1 monolayer have been estimated for the first time. It is shown that upon a decrease of the work function of the surface by 2 eV, the value of λ' increases by 1.2–1.3 times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Viking bistatic radar experiment - Summary of results in near-equatorial regions

Viking bistatic radar have been processed using Hagfors' scattering function to obtain estimates of rms surface roughness from ground tracks primarily in the equatorial region of Mars. Roughness varies from as little as 0.75 deg rms east of Solis and Sinai Plana to at least 8 deg on the western slope of Arsia Mons. Estimated roughness in cratered terrain is generally about 5 deg or less, implying the existence of smoothing processes on scales less than 100 m. There is good agreement between bistatic roughness estimates and earth-based results at ground track intersections near the equator in both cratered terrain and plains. Surface tilt probability density functions derived from these observations are usually more sharply peaked than the Hagfors function for similar values of rms surface roughness. Earlier results using the Gaussian model appear to have overestimated the surface roughness by 30-40 percent.

Simpson, R. A.↗
NASA NTRS2006

Use of In Situ Cloud Condensation Nuclei, Extinction, and Aerosol Size Distribution Measurements to Test a Method for Retrieving Cloud Condensation Nuclei Profiles From Surface Measurements

If the aerosol composition and size distribution below cloud are uniform, the vertical profile of cloud condensation nuclei (CCN) concentration can be retrieved entirely from surface measurements of CCN concentration and particle humidification function and surface-based retrievals of relative humidity and aerosol extinction or backscatter. This provides the potential for long-term measurements of CCN concentrations near cloud base. We have used a combination of aircraft, surface in situ, and surface remote sensing measurements to test various aspects of the retrieval scheme. Our analysis leads us to the following conclusions. The retrieval works better for supersaturations of 0.1% than for 1% because CCN concentrations at 0.1% are controlled by the same particles that control extinction and backscatter. If in situ measurements of extinction are used, the retrieval explains a majority of the CCN variance at high supersaturation for at least two and perhaps five of the eight flights examined. The retrieval of the vertical profile of the humidification factor is not the major limitation of the CCN retrieval scheme. Vertical structure in the aerosol size distribution and composition is the dominant source of error in the CCN retrieval, but this vertical structure is difficult to measure from remote sensing at visible wavelengths.

Ghan, Stephen J.↗
NASA NTRS2015

Coordinating Chemical and Mineralogical Analyses of Antarctic Dry Valley Sediments as Potential Analogs for Mars

The Antarctic Dry Valleys (ADV) provide a unique terrestrial analog for Martian surface processes as they are extremely cold and dry sedimentary environments. The surface geology and the chemical composition of the Dry Valleys that are similar to Mars suggest the possible presence of these soil-formation processes on Mars. The soils and sediments from Wright Valley, Antarctica were investigated in this study to examine mineralogical and chemical changes along the surface layer in this region and as a function of depth. Surface samples collected near Prospect Mesa and Don Juan Pond of the ADV were analyzed using visible/near-infrared (VNIR) and mid-IR reflectance spectroscopy and major and trace element abundances.

Patel, S. N.↗
NASA NTRS1977

The photometric functions of Phobos and Deimos. III - Surface photometry of Phobos

Mariner 9 television pictures of Phobos are used to study the uniformity of a certain photometric scattering parameter over the surface of the satellite, assuming that the scattering law for Phobos can be represented by the Hapke-Irvine equation. Ways of avoiding topographically irregular areas are discussed, phase functions for Phobos are obtained from scans along the photometric equator, and the photometric behavior of selected areas not along this equator is examined. Searches are conducted for anomalously bright areas and evidence of solid rock on the surface. The results indicate that: (1) at least three large regions on the surface of Phobos are covered by a dark material of complex texture which scatters light according to the Hapke-Irvine law; (2) the average intrinsic phase coefficient of this material is 0.020 mag/deg over the phase-angle range from 20 to 80 deg; (3) even the topographically irregular areas have photometric properties similar to those of the three smooth regions; (4) the surface of Phobos is rougher than that of Deimos on the largest scale; and (5) apparent bright patches are most likely caused by local tilts of the surface.

Noland, M.↗
DOE OSTI2023

Generalized moving least squares vs. radial basis function finite difference methods for approximating surface derivatives

Approximating differential operators defined on two-dimensional surfaces is an important problem that arises in many areas of science and engineering. Over the past ten years, localized meshfree methods based on generalized moving least squares (GMLS) and radial basis function finite differences (RBF-FD) have been shown to be effective for this task as they can give high orders of accuracy at low computational cost, and they can be applied to surfaces defined only by point clouds. However, there have yet to be any studies that perform a direct comparison of these methods for approximating surface differential operators (SDOs). The first purpose of this work is to fill that gap. For this comparison, we focus on an RBF-FD method based on polyharmonic spline kernels and polynomials (PHS+Poly) since they are most closely related to the GMLS method. Additionally, we use a relatively new technique for approximating SDOs with RBF-FD called the tangent plane method since it is simpler than previous techniques and natural to use with PHS+Poly RBF-FD. Further, the second purpose of this work is to relate the tangent plane formulation of SDOs to the local coordinate formulation used in GMLS and to show that they are equivalent when the tangent space to the surface is known exactly. The final purpose is to use ideas from the GMLS SDO formulation to derive a new RBF-FD method for approximating the tangent space for a point cloud surface when it is unknown. For the numerical comparisons of the methods, we examine their convergence rates for approximating the surface gradient, divergence, and Laplacian as the point clouds are refined for various parameter choices. We also compare their efficiency in terms of accuracy per computational cost, both when including and excluding setup costs.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Polar motion

Tracking of the Beacon Explorer-C satellite by a precision laser system was used to measure the polar motion and solid earth tide. The tidal perturbation of satellite latitude is plotted as variation in maximum latitude in seconds of arc on earth's surface as a function of the date, and polar motion is shown by plotting the variation in latitude of the laser in seconds of arc along the earth's surface as a function of date

Kolenkiewicz, R.↗
DOE OSTI2015

Thermionic cooling with functionalized carbon nanotube thin films

A large thermionic cooling effect is reported. Temperature reduction as much as 81 °C has been observed on a functionalized carbon nanotubes (CNTs) cathode surface. This cathode utilizes a thin coating of low work function barium strontium oxide emissive materials on top of the CNTs to lower the surface work function. This, combined with the field effect induced by the CNTs, results in an even lower effective work function, and thus strong thermionic emission. Strong thermionic emission is the underlying reason for the large cooling effect observed, and the largest emission current in this study is around 160 mA on a 0.0727 cm{sup 2} emitting surface at around 995 °C. Multiple samples were used in studying thermionic mission at cathode temperature ranging between 750 °C and 1100 °C, and in establishing correlation between the cooling effect and the emission current. Details of the cooling effect measurement are provided, and the measurement results show a clear linear dependence of temperature drop on thermionic emission current. The possible implication of this linear dependence is also discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Surface reconstructions and modified surface states in L a 1 – x C a x Mn O 3

Here, the unique functionalities present at surfaces and interfaces of complex oxides have attracted intense research in the past decade. Yet, the fundamental mechanisms underpinning functionality are often elusive, especially in doped manganites, limiting their implementation in functional electronic devices such as memristors and spin valves. Here, we present a local probe-based study on mixed-terminated La 5/8 Ca 3/8 MnO 3 (LCMO) films, and reveal surface metallicity in a thin film grown by pulsed-laser deposition. Using first-principles density-functional theory calculations with Hubbard correction that are more accurate to capture effects of correlation in these systems, we show that for Ca-segregated (001) LCMO surfaces the (La,Ca)O-site terminated surfaces are half metallic due to delocalized Mn- d states populating the Fermi level, whereas the MnO 2 -site terminated surfaces exhibit a half-metallic or insulating character depending on the type of surface reconstruction. Computations not only explain the current measurements, but also explain other recent surface measurements on LCMO thin films, leading to a coherent picture of how the crucial link between surface segregation and Jahn-Teller couplings in the manganese oxides tune the surface electronic/magnetic structure, thereby pointing to the fine control of transport and magnetism at the conductive oxide surface independent of the bulk.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Soft X-ray absorption spectroscopy investigation of the surface chemistry and treatments of copper indium gallium diselenide (CIGS)

The surface and near surface structure of copper-indium-gallium-selenide (CIGS) absorber layers is integral to the producing a high-quality photovoltaic junction. By using X-ray absorption spectroscopy (XAS) and monitoring multiple elemental absorption edges with both theory and experiment, we are able to identify several features of the surface of CIGS as a function of composition and surface treatments. The XAS data shows trends in the near surface region of oxygen, copper, indium and gallium species as the copper content is varied in the films. The oxygen surface species are also monitored through a series of experiments that systematically investigates the effects of water and various solutions of: ammonium hydroxide, cadmium sulfate, and thiourea. These being components of cadmium sulfide chemical bath deposition (CBD). Characteristics of the CBD are correlated with a restorative effect that produces as normalized, uniform surface chemistry as measured by XAS. This surface chemistry is found in CIGS solar cells with excellent power conversion efficiency (<19%). The results provide new insight for CIGS processing strategies that seek to replace CBD and/or cadmium sulfide.

14 SOLAR ENERGY↗
DOE OSTI2018

Anomalous H 2 Desorption Rate of NaAlH 4 Confined in Nitrogen-Doped Nanoporous Carbon Frameworks

Confining NaAlH 4 in nanoporous carbon scaffolds is known to alter the sorption kinetics and/or pathways of the characteristic bulk hydride reactions through interaction with the framework at the interface, increased specific surface area of the resulting nanoparticles, decreased hydrogen diffusion distances, and prevention of phase segregation. Although the nanosize effects have been well studied, the influence of the carbon scaffold surface chemistry remains unclear. Here we compare the hydrogen sorption characteristics of NaAlH 4 confined by melt infiltration in nitrogen-doped/undoped ordered nanoporous carbon of two different geometries. 23 Na and 27 Al MAS NMR, N 2 sorption, and PXRD verify NaAlH 4 was successfully confined and remains intact in the carbon nanopores after infiltration. Both the N-doped/undoped nanoconfined systems demonstrate improved reversibility in relation to the bulk hydride during hydrogen desorption/absorption cycling. Isothermal kinetic measurements indicate a lowering of the activation energy for H 2 desorption by as much as 70 kJ/mol in N-doped frameworks, far larger than the reduction in carbon-only frameworks. Most interestingly, this dramatic lowering of the activation energy is accompanied by an unexpected and anomalously low NaAlH 4 desorption rate in the N-doped frameworks. This suggests that the framework surface chemistry plays an important role in the desorption process and that the rate limiting step for desorption may be associated with interactions of the hydride and host surface. Our results indicate that functionalization of carbon scaffold surface chemistry with heteroatoms provides a powerful method of altering the characteristic hydrogen sorption properties of confined metal hydride systems. Furthermore, this technique may prove beneficial in the path to a viable metal hydride-based hydrogen storage system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advancing 3D surface imaging: single-axis structured light illumination plenoptic camera with machine learning integration

Structured light illumination (SLI) is a configurable 3D surface imaging modality that can function largely independently of surface texture. At the same time, machine learning (ML) approaches are providing new ways to capture relevant information from SLI patterns, avoiding the need to develop advanced computer vision algorithms. By projecting an optical pattern onto a surface and measuring the apparent distortion of that pattern, one can determine surface topography from a single image. Common realizations of SLI 3D imaging use off-axis SLI to allow for parallax-based determination of depth; however, in constrained geometries, the ability to make single-axis measurements can be of major benefit. While plenoptic imaging (PI) cameras have long been developed for the purpose of single-axis 3D imaging, they are generally reliant on the surface texture of the measured object, thus making them unreliable in certain experimental conditions. Therefore, we present a single-axis 3D SLI plenoptic camera, which combines the single-axis benefits of PI technology while using coaxial SLI to maintain indifference to surface conditions. We also present a study of the camera capabilities paired with the development of several algorithms, including traditional feature tracking methods as well as ML methods, which are found to enhance resolution and range. We report depth sensitivity down to 0.2% $\frac{dz}{z_0}$. The single-axis SLI 3D plenoptic camera demonstrates potential applicability for in-situ topographical measurements under a wide range of conditions including, but not limited to, objects without trackable surface texture, high temperatures, and constrained geometry environments.

Imaging systems↗