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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Hyperbolic Methods for Surface and Field Grid Generation

This chapter describes the use of hyperbolic partial differential equation methods for structured surface grid generation and field grid generation. While the surface grid generation equations are inherently three dimensional, the field grid generation equations can be formulated in two or three dimensions. The governing equations are derived from orthogonality relations and cell area/volume constraints; and are solved numerically by marching from an initial curve or surface. The marching step size and marching distance can be prescribedly the user. Exact specifications of the side and outer boundaries are not possible with a one sweep marching scheme but limited control is achievable. Excellent orthogonality and grid clustering characteristics are provided by hyperbolic methods with one to two orders of magnitude savings in time over typical elliptic methods. Since hyperbolic grid generation methods do not require the exact specifications of the side and outer boundaries of a grid, these methods are particularly well suited for the overlapping grid approach for solving problems on complex configurations. Grid generation software based on hyperbolic methods and their applications on several complex configurations will be described.

Chan, William M.↗
DOE OSTI2021

Elucidating the Location of Cd 2+ in Post-synthetically Treated InP Quantum Dots Using Dynamic Nuclear Polarization 31 P and 113 Cd Solid-State NMR Spectroscopy

Indium phosphide quantum dots (InP QD) are a promising alternative to traditional QD materials that contain toxic heavy elements such as lead and cadmium. However, InP QD obtained from colloidal synthesis are often plagued by poor photoluminescence quantum yields (PL-QYs). In order to improve the PL-QY of InP QD, a number of post-synthetic treatments have been devised. Recently, it has been shown that InP post-synthetically treated with Lewis acid metal divalent cations (M-InP) exhibit enhanced PL-QY; however, the molecular structure and mechanism behind the improved PL-QY are not fully understood. Here, to determine the surface structure of M-InP QD, dynamic nuclear polarization surface-enhanced nuclear magnetic resonance spectroscopy (DNP SENS) experiments were employed on a series of InP magic size clusters treated with Cd ions, InP QD, cadmium phosphide (Cd 3 P 2 ) QD, and Cd-treated InP QD (Cd–InP QD). With the use of DNP SENS, we were able to obtain the 1D 31 P and 113 Cd NMR spectra, 113 Cd{ 31 P} rotational-echo double-resonance (REDOR) NMR spectra, and 31 P{ 113 Cd} dipolar heteronuclear multiple quantum correlation (D-HMQC) sequence. Changes in the phosphide 31 P chemical shifts after Cd treatment provide indirect evidence that some Cd alloys into the sub-surface regions of the particle. DNP-enhanced 113 Cd solid-state NMR spectra suggest that most Cd ions are coordinated by oxygen atoms from either carboxylate ligands or surface phosphate groups. 113 Cd{ 31 P} REDOR and 31 P{ 113 Cd} D-HMQC experiments confirm that a subset of Cd ions are located on the surface of Cd–InP QD and coordinated with phosphate groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Molecular Beam Epitaxy (MBE) Growth of Model Cathodes to Study Interfacial Ion Diffusion

Lithium-ion batteries (LIBs) have been the focus of research for decades owing to their superior energy storage potential and wide range of applications. However, long-term stability issues still persist in LIB cathodes as the result of the formation of a solid electrolyte interface (SEI), structural transformations, or the loss of active cathode materials. In nanoscale cathodes, it is often impossible to isolate, let alone mitigate the causes of the observed capacity loss. Herein, a novel approach is presented to synthesizing LIB cathode model systems using thin-film molecular beam epitaxy (MBE). Specifically, 100 nm thick LiMn 2 O 4 (LMO) thin-film cathodes are grown on SrRuO 3 /SrTiO 3 (100) single-crystal substrates and characterized in their pristine and cycled states. The pristine thin films exhibit the electro-chemical cycling behavior and structural evolution previously seen in bulk LMO cathodes. The formation of surface-layer rocksalt MnO and spinel Mn 3 O 4 along with the mass-loss associated with the corrosion of active Mn ions is also reported. It is, therefore, demonstrated that these MBE-grown model systems can be used for detailed studies of their surface structures and the electrode/electrolyte interfacial evolution in LIB cathodes, leading to the development of materials for rechargeable batteries with higher capacity and better stability.

25 ENERGY STORAGE↗
DOE OSTI2015

Understanding the role of NH 4 F and Al 2 O 3 surface co-modification on lithium-excess layered oxide Li 1.2 Ni 0.2 Mn 0.6 O 2

In this work we prepared Li 1.2 Ni 0.2 Mn 0.6 O 2 (LNMO) using a hydroxide co-precipitation method and investigated the effect of co-modification with NH 4 F and Al 2 O 3 . After surface co-modification, the first cycle Coulombic efficiency of Li 1.2 Ni 0.2 Mn 0.6 O 2 improved from 82.7% to 87.5%, and the reversible discharge capacity improved from 253 to 287 mAh g –1 at C/20. Moreover, the rate capability also increased significantly. A combination of neutron diffraction (ND), high-resolution transmission electron microscopy (HRTEM), aberration-corrected scanning transmission electron microscopy (a-STEM)/electron energy loss spectroscopy (EELS), and X-ray photoelectron spectroscopy (XPS) revealed the changes of surface structure and chemistry after NH 4 F and Al 2 O 3 surface co-modification while the bulk properties showed relatively no changes. These complex changes on the material s surface include the formation of an amorphous Al 2 O 3 coating, the transformation of layered material to a spinel-like phase on the surface, the formation of nanoislands of active material, and the partial chemical reduction of surface Mn 4+ . Such enhanced discharge capacity of the modified material can be primarily assigned to three aspects: decreased irreversible oxygen loss, the activation of cathode material facilitated with preactivated Mn 3+ on the surface, and stabilization of the Ni-redox pair. In conclusion, these insights will provide guidance for the surface modification in high-voltage-cathode battery materials of the future.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Modeling the surface and interior structure of comet nuclei using a multidisciplinary approach

The goal was to investigate the structural properties of the surface of comet nucleus and how the surface should change with time under effect of solar radiation. The basic model that was adopted was that the nucleus is an aggregate of frosty particles loosely bound together, so that it is essentially a soil. The nucleus must mostly be composed of dust particles. The observed mass ratios of dust to gas in the coma is never much greater than unity, but this ratio is probably a much lower limit than that of the nucleus because it is vastly easier to remove the gaseous component by sublimation than by carrying off the dust. Therefore the described models assumed that the particles in the soil were frost covered grains of submicron basic size, closely resembling the interstellar grains. The surface properties of such a nucleus under the effects of heating and cooling as the nucleus approaches and recedes from the Sun generally characterized.

Odell, C. R.↗
NASA NTRS1992

Simulation studies for surfaces and materials strength

The progress report for the period May 1, 1992 to October 31, 1992 is presented. During this period investigations were carried out in three areas. Binding energies and high energy binding sites were calculated for carbon atoms deposited on a (2 x 1) dimerized Si(100) surface. Structure- and energy-related properties of defects formed on relaxed diamond surfaces were investigated. Tersoff-type model functions for Si were employed to investigate the energetics of the following processes: (1) neutral monovacancy and divacancy formation and migration energies; (2) neutral bond-centered, site sharing, tetrahedral, and hexagonal self-interstitial formation and migration energies; and (3) the variation of these energies with distance from a bulk site of Frenkel defect formation and from (100) and (111) surfaces. Calculations are included in the appendices.

Halicioglu, Timur↗
NASA NTRS1999

Charge Transfer Process During Collision of Riming Graupel Pellet with Small Ice Crystals within a Thundercloud

A charge transfer process during the collision of a riming graupel pellet and an ice-crystal at low temperature is proposed. During riming, the surface structure of graupel deviates from perfect crystalline structure. A concept of quasi-solid layer (QSL) formation on the surface is introduced. This QSL contains defects formed during riming. In absence of impurities, positively charged X-defect abundance is considered in the outer layer. These defects are assumed to be the charge carriers during the charge transfer process. Some part of the QSL is stripped off by the colliding ice crystals, which thereby gain some positive charge, leaving the graupel pellet negatively charged. With the proposed model, fC to pC of charge transfer is observed per collision. A transition temperature between -10 C to -15 C is also noted beyond which the QSL concept does not hold. This transition temperature is dependent on the bulk liquid water content of the cloud.

Datta, Saswati↗
NASA NTRS1998

Galileo Outreach Compilation

This NASA JPL (Jet Propulsion Laboratory) video production is a compilation of the best short movies and computer simulation/animations of the Galileo spacecraft's journey to Jupiter. A limited number of actual shots are presented of Jupiter and its natural satellites. Most of the video is comprised of computer animations of the spacecraft's trajectory, encounters with the Galilean satellites Io, Europa and Ganymede, as well as their atmospheric and surface structures. Computer animations of plasma wave observations of Ganymede's magnetosphere, a surface gravity map of Io, the Galileo/Io flyby, the Galileo space probe orbit insertion around Jupiter, and actual shots of Jupiter's Great Red Spot are presented. Panoramic views of our Earth (from orbit) and moon (from orbit) as seen from Galileo as well as actual footage of the Space Shuttle/Galileo liftoff and Galileo's space probe separation are also included.

Source record↗
NASA NTRS2022

In Situ Measurements of Surface Texture with Virtual Environments Support Science-Driven Human Surface Operations on the Moon and Beyond

Visualization tools enabling real-time scientific analysis are important for supporting future astronaut operations on the lunar surface. Such tools can be built into virtual environments to support scientific investigations, as well as situational awareness, real-time decision making, and efficient communication between astronauts and ground and support systems. Understanding how these tools can be optimized for science is essential for upcoming Artemis missions. In this contribution, we discuss how measurements of surface texture at multiple length scales can greatly enhance in situ science on/of the Moon, and eventually Mars, asteroids, and beyond. Roughness measurements at various wavelengths directly support objectives defined in the Artemis Science Plan, including (O1) “understanding planetary processes,” (O2) “understanding volatile cycles,” and (O3) “interpreting the impact history of the Earth-Moon system” . Key scientific analyses enabled by texture measurements at different length scales include: ● Sub-centimeter scales: Texture measurements can help constrain lava flow crystallinity, lava rheology, emplacement flow dynamics, and cooling histories (O1). Measurements of lacunarity (voids in fractal fill space) can shed light on eruptive volatile content, residence time of migrating volatiles, and near-surface volume available for micro-cold trapping of volatiles (O1, O2). ● Centimeter–meter scales: Texture measurements can be used for the differentiation of individual lava flows, the reconstruction of local stratigraphies and emplacement sequences, characterization of post-emplacement surface modification processes (O1, O3). Derived roughness (polarization) metrics can be used in the detection of water ice and characterization of ice properties (e.g., purity, grade, depth, abundance). ● Hectometer–Kilometer scales: Texture measurements can be used to differentiate major geologic surface units and surface structures (O1), constrain the presence of abundant ground ices (O2), and analyze surface modification and estimate surface age (O3). Real-time measurements of surface texture across these multiple length scales will enable efficient sample identification and scientific investigations by future astronauts. To support these investigations and the objective classification of surface texture, virtual environments employed by astronauts should be able to instantaneously convert raw data into processed data (e.g., digital terrain and elevation models) and derived metrics (e.g., RMS, std, Hurst, CPR) and perform statistical analyses (e.g., PCA, outliers, correlation matrices). Such tools are being developed and tested by the Resource Exploration and Science of our Cosmic Environment (RESOURCE) team, a node of NASA’s Solar System Exploration Research Virtual Institute (SSERVI), and are an excellent example of the powerful synergies of human and robotic ground assets critical in the return of humans to the Moon.

Ariel N. Deutsch↗
DOE OSTI2017

Toward rational nanoparticle synthesis: predicting surface intermixing in bimetallic alloy nanocatalysts

In this paper, we present a database of first-principles calculated activation energy barriers for two competitive processes involving bimetallic adatom-surface permutations of ten transition metals: (i) adatom “hopping” diffusion and (ii) adatom substitution into the surface. We consider the surface structure sensitivity of these events as well as coverage effects. We find that surface hopping mechanisms are facile and always preferred to substitution events on close-packed fcc(111) and hcp(0001) surfaces. However, surface atom substitution is more facile on the more open fcc(100) surfaces and is competitive with adatom surface hopping, which is more difficult than on the close-packed surfaces. Finally, by comparing the absolute and relative magnitudes of the energetics of hopping and substitution, our calculations can offer qualitative predictions of intermixing and other phenomena relevant to nanocrystal growth, such as the tendency to form intermixed alloys or core–shell structures during layer-by-layer nanoparticle synthesis involving a given bimetallic pair, and thereby inform the rational design and synthesis of novel bimetallic nanomaterials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

The impact of trench defects in InGaN/GaN light emitting diodes and implications for the “green gap” problem

The impact of trench defects in blue InGaN/GaN light emitting diodes (LEDs) has been investigated. Two mechanisms responsible for the structural degradation of the multiple quantum well (MQW) active region were identified. It was found that during the growth of the p-type GaN capping layer, loss of part of the active region enclosed within a trench defect occurred, affecting the top-most QWs in the MQW stack. Indium platelets and voids were also found to form preferentially at the bottom of the MQW stack. The presence of high densities of trench defects in the LEDs was found to relate to a significant reduction in photoluminescence and electroluminescence emission efficiency, for a range of excitation power densities and drive currents. This reduction in emission efficiency was attributed to an increase in the density of non-radiative recombination centres within the MQW stack, believed to be associated with the stacking mismatch boundaries which form part of the sub-surface structure of the trench defects. Investigation of the surface of green-emitting QW structures found a two decade increase in the density of trench defects, compared to its blue-emitting counterpart, suggesting that the efficiency of green-emitting LEDs may be strongly affected by the presence of these defects. Our results are therefore consistent with a model that the “green gap” problem might relate to localized strain relaxation occurring through defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Altering apparent optical properties with an array of semitransparent mesoscale structures

The ability to control and optimize interactions between light and matter has much utility in engineering design. A well-researched way to achieve optical property modulation is via the use of optical metamaterials, which feature sub-wavelength scale surface structures. In this work, an alternative approach for modulating optical properties is presented using a composite surface modified with a periodic array of semitransparent hemispherical shell mesoscale structures which are larger than the incident light wavelength. A ray-tracing simulation approach is used to predict the optical behavior for an arrayed surface. At oblique angles of incidence, significant increases and decreases in apparent absorptance are achieved via the use of optically thick and thin shells, respectively. Additionally, a potential application to solar cells is described with optimal spectral behavior achieved via the use of semitransparent external structures.

Kucuktas, Onur A.↗
DOE OSTI2018

Features of the Frequency Dependence of Capacitance–Voltage Characteristics of a Semiconductor Structure of a Photoelectric Converter Based on a p–n Junction with an Antireflective Film of Porous Silicon

The frequency dependence of capacitance–voltage characteristics of a semiconductor structure with an antireflective film of porous silicon, which was formed by electrochemical etching above a p–n junction, is studied. Photoluminescence spectra of layers of porous silicon of the experimental samples are also examined. It is demonstrated that the capacitance–voltage curves are shaped by competing influences of capacitances of the p–n junction and the surface structure forming in a porous Si film due to its inhomogeneity. A structural model of layers of the studied semiconductor structure and a capacitance equivalent circuit are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The Escherichia coli P and Type 1 Pilus Assembly Chaperones PapD and FimC Are Monomeric in Solution

ABSTRACT The chaperone/usher pathway is used by Gram-negative bacteria to assemble adhesive surface structures known as pili or fimbriae. Uropathogenic strains of Escherichia coli use this pathway to assemble P and type 1 pili, which facilitate colonization of the kidney and bladder, respectively. Pilus assembly requires a periplasmic chaperone and outer membrane protein termed the usher. The chaperone allows folding of pilus subunits and escorts the subunits to the usher for polymerization into pili and secretion to the cell surface. Based on previous structures of mutant versions of the P pilus chaperone PapD, it was suggested that the chaperone dimerizes in the periplasm as a self-capping mechanism. Such dimerization is counterintuitive because the chaperone G1 strand, important for chaperone-subunit interaction, is buried at the dimer interface. Here, we show that the wild-type PapD chaperone also forms a dimer in the crystal lattice; however, the dimer interface is different from the previously solved structures. In contrast to the crystal structures, we found that both PapD and the type 1 pilus chaperone, FimC, are monomeric in solution. Our findings indicate that pilus chaperones do not sequester their G1 β-strand by forming a dimer. Instead, the chaperones may expose their G1 strand for facile interaction with pilus subunits. We also found that the type 1 pilus adhesin, FimH, is flexible in solution while in complex with its chaperone, whereas the P pilus adhesin, PapGII, is rigid. Our study clarifies a crucial step in pilus biogenesis and reveals pilus-specific differences that may relate to biological function. IMPORTANCE Pili are critical virulence factors for many bacterial pathogens. Uropathogenic E. coli relies on P and type 1 pili assembled by the chaperone/usher pathway to adhere to the urinary tract and establish infection. Studying pilus assembly is important for understanding mechanisms of protein secretion, as well as for identifying points for therapeutic intervention. Pilus biogenesis is a multistep process. This work investigates the oligomeric state of the pilus chaperone in the periplasm, which is important for understanding early assembly events. Our work unambiguously demonstrates that both PapD and FimC chaperones are monomeric in solution. We further demonstrate that the solution behavior of the FimH and PapGII adhesins differ, which may be related to functional differences between the two pilus systems.

Sarowar, Samema↗
DOE OSTI2019

Influence of crystalline order and defects on the absolute work functions and electron affinities of TiO2- and SrO-terminated n-SrTiO3(001)

We establish how the detailed structure and composition of the terminal layer of n-SrTiO3 (001) determine key surface electronic properties. We have measured and calculated from first principles the absolute work functions and electron affinities of bulk SrNb0.01Ti0.99O3(001) with both TiO2 and nominally SrO terminal planes. The match between theory and experiment is excellent at 4.6(1) eV for the TiO2 termination if an ideal, bulk-truncated surface structure is assumed. In contrast, the ideal SrO-termination leads to a calculated work function that is ~1.3 eV lower than the experimental value of 3.6(1) eV. We show that this discrepancy is associated with defects on the SrO surface that serve as electron scavengers. These defects deplete the concentration of itinerant electrons in the subsurface region and increase the negative charge density on the surface, thus increasing the work function. Several different surface defect configurations were modeled; the ones that yield the best agreement with experiment involve Sr vacancies in the terminal layer along with OH–/H– pairs or O22– occupying anion sites adjacent to the Sr vacancies.

Chambers, Scott A.↗
DOE OSTI2026

Zinc treatment to enhance nickel electrode performance for liquid alkaline water electrolyzers

Raney Ni treatment is introduced to the surface of Ni mesh anode electrodes, enhancing liquid alkaline water electrolyzer performance. The surface of the Ni mesh is alloyed with Zn, deposited by either an aqueous infiltration of Zn salt or direct reaction with Zn foil. The extent of alloying is controlled by a heat treatment step. For both processes, fine porosity and enhanced surface area are obtained after leaching the Zn out of the surface alloy layer. The observed electrode surface structure and performance is quite sensitive to the thermal treatment temperature. The enhanced surface area improves full cell performance by 90 mV for infiltrated Zn treated at 600 °C and by 185 mV for Zn foil reacted at 425 °C (at 2 A cm −2 and 80 °C). In conclusion, the Zn treatment methods produce stable operating performance, exhibiting no decay after 150 h for the infiltrated Zn treated at 600 °C, and a decay rate of 4.6 μV h −1 over 100 h for the Zn foil reacted at 425 °C (at 1 A cm −2 and 80 °C).

LAWE↗
DOE OSTI2019

Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

Molecular re-orientation dynamics modulate the physical and chemical properties of molecules at interfaces. This is particularly the case for organic molecules interacting with metallic surfaces - structural motifs of current interest to ultrasensitive chemical/biological detection/imaging. In this context, surface-enhanced Raman scattering (SERS) can be used to gauge the orientation of molecules in the immediate vicinity of plasmonic metals. Herein, we analyze SERS spectra of two aromatic thiols (4-mercaptobenzonitrile and thiophenol) chemisorbed onto silver substrates using ab initio molecular dynamics (AIMD)-based Raman spectral simulations that account for the optical response of molecules in the bulk and oriented molecules at the surface. Through a comparison with prior works aimed at gauging the orientation of our two model systems on metallic substrates, we describe the advantages and discuss the limitations of our described models and approach to gauging the orientation of molecules on metals through time-domain simulations of their SERS signatures.

Apra, Edoardo↗