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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Transition of Blast Furnace Slag from Silicate Based to Aluminate Based: Density and Surface Tension

The effects of the Al{sub 2}O{sub 3} concentration and Al{sub 2}O{sub 3}/SiO{sub 2} ratio on the density and surface tension of molten aluminosilicate CaO-SiO{sub 2}-Al{sub 2}O{sub 3}-9 mass pct MgO-1 mass pct TiO{sub 2} slag were investigated at temperatures from 1723 K to 1823 K (1450 °C to 1550 °C) using the Archimedean method and the maximum bubble pressure (MBP) technique, respectively. The mechanism of the changes in density and surface tension with composition was analyzed from the viewpoint of the degree of polymerization in the structure and the types of oxygen species in the melts. At a fixed CaO/SiO{sub 2} ratio of 1.20, the density decreased with increasing Al{sub 2}O{sub 3} content up to 25 mass pct, subsequently increasing. Increasing the Al{sub 2}O{sub 3}/SiO{sub 2} ratio from 0.47 to 0.92 caused an increase in the density at a fixed CaO content, and the density decreased slightly when the Al{sub 2}O{sub 3}/SiO{sub 2} ratio was greater than 0.92. Based on the structural information, the density decreased when the Al{sub 2}O{sub 3} content enhanced the network structure and increased when the (Q{sub 2} + Q{sub 3})/(Q{sub 0} + Q{sub 1}) ratio and structural complexity decreased. The surface tension increased with increasing Al{sub 2}O{sub 3} content and Al{sub 2}O{sub 3}/SiO{sub 2} ratio. On the one hand, the surface-active component of SiO{sub 2} decreased; on the other hand, the concentration of [AlO{sub 4}]{sup 5−} tetrahedra and metal cations that act as charge compensators increased at the melt surface. A model based on the anionic and cationic radii and the Butler equation was employed to predict the surface tension, and an iso-surface tension diagram was obtained at 1773 K (1500 °C).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ethane Dehydrogenation on Single and Dual Centers of Ga-modified γ-Al 2 O 3

Density-functional theory calculations and microkinetic analysis are used to investigate the efficacy of Ga-modified γ-Al 2 O 3 (110) surfaces for the catalytic dehydrogenation of ethane and elucidate the synergy between Ga and Al sites. The model surfaces are modified by either Ga grafting or doping. We consider and analyze numerous active sites and rank them using microkinetic analysis. The kinetic parameters obtained from microkinetic modelling are compared with experimental values for ethane dehydrogenation over Ga 2 O 3 -Al 2 O 3 mixed oxides prepared by co-precipitation. The dominant reaction pathway proceeds via heterolytic C-H bond dissociation to a surface proton and a metal-carbanion intermediate that undergoes β-hydride elimination. We find that grafted Ga sites are catalytically inactive. In contrast, Ga-doped sites exhibit fivefold enhancement in catalytic activity when compared to the sites on pristine Al 2 O 3 , owed to the synergy between neighboring AlIII and GaIV sites. Furthermore, we model and investigate the effect of surface hydroxylation, demonstrate how surface water interferes with the aforementioned synergy between AlIII and GaIV sites and discuss the implications for the catalytic activity of the modified surfaces. Here, an increase in the partial pressure of H 2 O significantly increases the apparent activation energies of dehydrogenation and interestingly changes the most active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Multimodel Surface Temperature Responses to Removal of U.S. Sulfur Dioxide Emissions

Abstract Three Earth System models are used to derive surface temperature responses to removal of U.S. anthropogenic SO 2 emissions. Using multicentury perturbation runs with and without U.S. anthropogenic SO 2 emissions, the local and remote surface temperature changes are estimated. In spite of a temperature drift in the control and large internal variability, 200 year simulations yield statistically significant regional surface temperature responses to the removal of U.S. SO 2 emissions. Both local and remote surface temperature changes occur in all models, and the patterns of changes are similar between models for northern hemisphere land regions. We find a global average temperature sensitivity to U.S. SO 2 emissions of 0.0055 K per Tg(SO 2 ) per year with a range of (0.0036, 0.0078). We examine global and regional responses in SO 4 burdens, aerosol optical depths (AODs), and effective radiative forcing (ERF). While changes in AOD and ERF are concentrated near the source region (United States), the temperature response is spread over the northern hemisphere with amplification of the temperature increase toward the Arctic. In all models, we find a significant response of dust concentrations, which affects the AOD but has no obvious effect on surface temperature. Temperature sensitivity to the ERF of U.S. SO 2 emissions is found to differ from the models' sensitivity to radiative forcing of doubled CO 2 .

Conley, A. J.↗
DOE OSTI2016

Sensing of contaminants in potable water using TiO{sub 2} functional film

The piezoelectric based quartz crystal microbalance is employed for sensing contaminants in potable water. A spin coated thin layer of TiO{sub 2} nanoparticles was formed at the sensing area of a 5 MHz AT-cut quartz wafer. The thin film of TiO{sub 2} nanoparticles forms a mesoporous functional layer for the trapping of water borne contaminants. The morphology of the thin film of TiO{sub 2} nanoparticles was studied using field emission scanning electron microscope (FESEM). The surface morphology of the TiO{sub 2} nanoparticles reveals the mesoporous structures indicating large number of defects and porous sites. Such film was employed for the detection of water borne contaminants by detecting the piezoelectric response from a quartz crystal microbalance. We found the film to be very sensitive to the contaminants. The minimum detection limit was found to be 330 ppb. The effect of surface recharging was also studied by altering the physical conditions so that the film can be used for repetitive usage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Facile stamp patterning method for superhydrophilic/superhydrophobic surfaces

Patterning techniques are essential to many research fields such as chemistry, biology, medicine, and micro-electromechanical systems. In this letter, we report a simple, fast, and low-cost superhydrophobic patterning method using a superhydrophilic template. The technique is based on the contact stamping of the surface during hydrophobic dip coating. Surface characteristics were measured using scanning electron microscopy and energy-dispersive X-ray spectroscopic analysis. The results showed that the hydrophilic template, which was contacted with the stamp, was not affected by the hydrophobic solution. The resolution study was conducted using a stripe shaped stamp. The patterned line was linearly proportional to the width of the stamp line with a constant narrowing effect. A surface with regions of four different types of wetting was fabricated to demonstrate the patterning performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Measurements of multiple heat flux components at the divertor target by using surface eroding thermocouples (invited)

The Surface Eroding Thermocouple (SETC) is a robust diagnostic utilized in DIII-D to provide fast, edge-localized modes (ELMs) resolved heat flux measurements, in particular in geometric regions that are too shadowed for traditional infrared thermography. In order to further investigate the power dissipation in the divertor region, a combination of flush-mounted and recessed SETCs was developed to assess the effect on surface heating from non-charged particles at the divertor target. Utilizing the Divertor Materials Evaluation System sample exposure platform, the first demonstration of the feasibility of using this new method to distinguish between the heat flux from charged particles and that from neutrals and radiative heating was achieved. This paper details the process of using the combination of flush SETCs and recessed SETCs to measure the multiple heat flux components at the divertor target and further discusses how to determine two important ratios, α (ratio of heat flux from charged particles deposit on recessed SETC to that deposit on flush SETC) and β (ratio of heat flux from non-charged particles deposit on recessed SETC to that deposit on flush SETC), in the estimation of the heat flux from non-charged particle sources. Using a time dependent ratio α, it was found that ~50% of the total incident heat flux is attributable to the non-charged particles in the fully detached open divertor in DIII-D. Finally, the new application of similar SETC diagnostics in the Small Angle Slot divertor with a V-like configuration and partial tungsten coated surface (SAS-VW) is also introduced.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

Modifying molecule-surface scattering by ultrashort laser pulses

In recent years it has become possible to align molecules in free space using ultrashort laser pulses. Here we explore two schemes for controlling molecule-surface scattering processes and which are based on laser-induced molecular alignment. In the first scheme, a single ultrashort nonresonant laser pulse is applied to a molecular beam hitting the surface. This pulse modifies the angular distribution of the incident molecules and causes the scattered molecules to rotate with a preferred sense of rotation (clockwise or counterclockwise). In the second scheme, two properly delayed laser pulses are applied to a molecular beam composed of two chemically close molecular species (isotopes, or nuclear-spin isomers). As the result of the double-pulse excitation, these species are selectively scattered to different angles after the collision with the surface. These effects may provide new means for the analysis and separation of molecular mixtures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

A Subgrid Approach for Modeling Microtopography Effects on Overland Flow: Modeling Archive

This Modeling Archive is in support of an NGEE Arctic publication. A new subgrid model was implemented in the Advanced Terrestrial simulator (ATS) to capture micro-topography effects on surface flow. Model evaluation was performed on disparate landscapes including: 1) seven individual ice-wedge polygons and a cluster of ice-wedge polygons from Barrow Alaska, 2) hummocky microtopography from Spruce field site in Minnesota, 3) synthetic rills, and 4) synthetic multGaussian realizations. Results of the subgrid model are compared to benchmark (fine-scale) and null hypothesis (model ignoring microtopography). Our finding confirms that the effects of small-scale spatial heterogeneities can be captured in the coarsened models. The dataset contains variety of files including meshes, input files, and subgrid parameters required to run the simulations. Python scripts (jupyter notebooks) for post-processing and files for geometric analyses are also included. More details are provided in file "simulations_info", which has been provided in both .docx and .pdf formats. This dataset is a zip file.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Photon absorption and emission properties of 7 Å SiC nanoclusters: Electronic gap, surface state, and quantum size effect

People know little experimentally about the physical properties of the SiC nanoclusters with sizes of a couple of angstroms. Herein, we study the electronic structure and light absorption/emission properties of the SiC nanoclusters with an average diameter of 7 Å that are fabricated by diminishing the sizes of the SiC microcrystals under high pressure and high temperature. The results reveal that the SiC nanoclusters have an indirect energy gap of 5.1 eV. Unlike the case of larger SiC nanocrystals, the luminescence of the SiC nanoclusters is dominated by two types of oxygen-related surface defects, and the maximum of their photoluminescence/photoluminescence excitation spectrum lies at 4.1/3.3 and 3.8/3.0 eV, respectively. The energy gap of the SiC nanoparticles with reference to bulk value is found to be inversely proportional to the diameter to the power 0.97, which shows slower increase of energy gap with decreasing size than what is predicted by using the first-principles calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Efficiency roll-off suppression in organic light-emitting diodes using size-tunable bimetallic bowtie nanoantennas at high current densities

Size-tunable bimetallic bowtie nanoantennas have been utilized to suppress the efficiency roll-off characteristics in organic light-emitting diodes (OLEDs) using both the numerical and experimental approaches. The resonant range can be widened by the strong dual-atomic couplings in bimetallic bowtie nanoantennas. Compared with the green OLED with conventional bowtie nanoantennas at a high current density of 800 mA/cm{sup 2}, the measured efficiency roll-off ratio of the OLED with size-modulated bowtie nanoantennas is decreased from 53.2% to 41.8%, and the measured current efficiency is enhanced by 29.9%. When the size-modulated bowtie nanoantennas are utilized in blue phosphorescent OLEDs, the experimental roll-off ratio is suppressed from 43.6% to 25.9% at 250 mA/cm{sup 2}, and the measured current efficiency is also enhanced significantly. It is proposed that the efficiency roll-off suppression is mainly related to the enhanced localized surface plasmon effect, which leads to a shorter radiative lifetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

The CARMENES search for exoplanets around M dwarfs: Photospheric parameters of target stars from high-resolution spectroscopy. II. Simultaneous multiwavelength range modeling of activity insensitive lines

In this paper, we present precise photospheric parameters of 282 M dwarfs determined from fitting the most recent version of PHOENIX models to high-resolution CARMENES spectra in the visible (0.52–0.96 μ m) and NIR wavelength range (0.96–1.71 μ m). With its aim to search for habitable planets around M dwarfs, several planets of different masses have been detected. The characterization of the target sample is important for the ability to derive and constrain the physical properties of any planetary systems that are detected. As a continuation of previous work in this context, we derived the fundamental stellar parameters effective temperature, surface gravity, and metallicity of the CARMENES M-dwarf targets from PHOENIX model fits using a χ 2 method. We calculated updated PHOENIX stellar atmosphere models that include a new equation of state to especially account for spectral features of low-temperature stellar atmospheres as well as new atomic and molecular line lists. We show the importance of selecting magnetically insensitive lines for fitting to avoid effects of stellar activity in the line profiles. For the first time, we directly compare stellar parameters derived from multiwavelength range spectra, simultaneously observed for the same star. In comparison with literature values we show that fundamental parameters derived from visible spectra and visible and NIR spectra combined are in better agreement than those derived from the same spectra in the NIR alone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Focused ion beam milling of polycrystalline diamond

Focused ion beam (FIB) technology has a large potential for precise milling of ultrahard materials such as diamond. However, studies of the sputtering of diamond with ion species and energies relevant to the FIB technology are scarce. Here, we report a systematic study of the sputtering of polycrystalline diamond surfaces with ion beams in a wide range of ion energies (2 - 30 keV), incident beam angles (0 - 80°), and ion masses (N, O, Ar, and Xe). Results show that the sputter yield is relatively insensitive to ion energy but strongly depends on the ion species and incident beam angles. Bombardment with O ions results in sputter yields that are significantly larger than ballistic predictions due to chemical etching effects. Characteristic surface ripples develop for oblique beam incidence angle irradiation. The critical beam tilt angle for the onset of ripple formation and the wavelength of the ripples depend on ion species and energies. Ripples appear to suppress ion reflection at high beam tilt angles and, hence, a peak in the sputter yield angular dependence. In conclusion, these results have direct implications for the development of process parameter maps for high-precision ion-beam milling of diamond.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study

Chemisorbed alkylsilane monolayer coatings have been shown to possess favorable lubrication properties; however, film degradation prevents the widespread use of these materials as lubricants in micro- and nanoelectromechanical systems (MEMS/NEMS). In this work, molecular dynamics (MD) simulations are used to provide insight into the conditions that promote the degradation and wear of these materials. This is achieved through removal of interfacial chain-substrate bonds during shear and the examination of the mobility of the resulting free, unbound chains. Specific focus is given to the effects of surface morphology, which has been shown previously to strongly influence frictional forces in monolayer systems. In-plane order of chain attachments is shown to lead to pressure-induced orientational ordering of monolayers, promoting film stability. This behavior is lost as nonideality is introduced into the substrate and chain patterning on the surface becomes disordered. The presence of surface roughness is found to reduce film stability, with localization of wear observed for chain attachment sites nearest the interface of contact. Furthermore, the influence of substrate nonideality on monolayer degradation is shown to diminish as chain length is increased.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

Measurements of stellar inclinations for Kepler planet candidates. II. Candidate spin-orbit misalignments in single- and multiple-transiting systems

We present a test for spin-orbit alignment for the host stars of 25 candidate planetary systems detected by the Kepler spacecraft. The inclination angle of each star's rotation axis was estimated from its rotation period, rotational line broadening, and radius. The rotation periods were determined using the Kepler photometric time series. The rotational line broadening was determined from high-resolution optical spectra with the Subaru High Dispersion Spectrograph. Those same spectra were used to determine the star's photospheric parameters (effective temperature, surface gravity, metallicity), which were then interpreted with stellar-evolutionary models to determine stellar radii. We combine the new sample with the seven stars from our previous work on this subject, finding that the stars show a statistical tendency to have inclinations near 90°, in alignment with the planetary orbits. Possible spin-orbit misalignments are seen in several systems, including three multiple-planet systems (KOI-304, 988, 2261). Ideally, these systems should be scrutinized with complementary techniques, such as the Rossiter-McLaughlin effect, starspot-crossing anomalies, or asteroseismology, but the measurements will be difficult owing to the relatively faint apparent magnitudes and small transit signals in these systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Modifying the Structure of Multiwalled Carbon Nanotubes with Continuous and Pulsed Ion Beams

Changes in the local atomic and electronic structure and the chemical state of the surface of multiwalled carbon nanotubes (MWCNTs) irradiated with continuous and pulsed ion beams are studied using transmission electron microscopy, X-ray photoelectron spectroscopy, and X-ray absorption near-edge spectroscopy. It is demonstrated that changes in the structure and the chemical state of MWCNTs under continuous irradiation with argon ions are attributable to the radiation-induced defect formation. When a pulsed carbon–proton beam is used, thermal effects exert a considerable influence on the structure of carbon nanotubes. The obtained results suggest that continuous and pulsed ion beams are suitable for targeted functionalization of physical and chemical properties of MWCNTs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Radiation-Induced Interfacial Hydroxyl Transformation on Boehmite and Gibbsite Basal Surfaces

Understanding the radiolytic reactivity of aluminum oxyhydroxide phases widely present in stored nuclear wastes is essential to develop reliable processing approaches. Recent experiments using vibrational sum frequency generation (VSFG), a surface sensitive technique, have shown that rehydration of γ-irradiated boehmite (010) and gibbsite (001) surfaces does not recover the initial hydroxyl density prior to irradiation. In this study, using density functional theory and nudged elastic band calculations, we examine dehydration and rehydration of these surfaces and attendant proton transfer mechanisms. While dehydration of both surfaces is predicted to be energetically unfavorable, rehydration of boehmite (010) is favorable after overcoming an energy barrier of 0.52 eV that relates to the orientation of surface hydroxyls controlling the hydrogen bonding network of adsorbed water. In the case of gibbsite (001), for which the experimental results suggest that rehydration mainly involves the reformation of interlayer hydroxyls, we found that a two-proton transfer mechanism is more likely than a one-proton transfer mechanism, and that it prevents the reorientation of interlayer hydroxyls into intralayer hydroxyls consistent with experimental VSFG findings. A detailed analysis of the effect of surface hydrogen vacancy on the strength of hydrogen bond interactions was performed, which indicates that H 2 and H 2 O are the energetically most favorable product species to form from radiation-induced surface H and/or OH defects.

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

Improved efficiency of photoconductive THz emitters by increasing the effective contact length of electrodes

We study the effect of a surface modification at the interface between metallic electrodes and semiconducting substrate in Semi-Insulating GaAs (SI-GaAs) based photoconductive emitters (PCE) on the emission of Tera-Hertz (THz) radiation. We partially etch out a 500 nm thick layer of SI-GaAs in grating like pattern with various periods before the contact deposition. By depositing the electrodes on the patterned surface, the electrodes follow the contour of the grating period. This increases the effective contact length of the electrodes per unit area of the active regions on the PCE. The maxima of the electric field amplitude of the THz pulses emitted from the patterned surface are enhanced by up to more than a factor 2 as compared to an un-patterned surface. We attribute this increase to the increase of the effective contact length of the electrode due to surface patterning.

36 MATERIALS SCIENCE↗