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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Hydrothermal synthesis of bismuth niobates and their application in azo-dyes photo-discoloration

Highlights: • A new method of synthesis for obtaining pure phase bismuth niobates is proposed. • α-BiNbO{sub 4} and β-BiNbO{sub 4} were obtained by the calcination of an amorphous precursor. • Nanosized bismuth niobates have shown high band gap energies (3.2–3.4 eV). • Bismuth niobates are very efficient in the photo-discoloration of methyl orange. - Abstract: Bismuth niobates were obtained by hydrothermal synthesis using bismuth (III) nitrate pentahydrate [Bi(NO{sub 3}){sub 3}·5H{sub 2}O] and a Lindqvist potassium hexaniobate [K{sub 8-x}H{sub x}Nb{sub 6}O{sub 19}.nH{sub 2}O] as soluble precursors. Pure crystalline Bi{sub 5}Nb{sub 3}O{sub 15}, β-BiNbO{sub 4} and α- BiNbO{sub 4} were obtained as pure phases through co-precipitation at pH = 8, followed by hydrothermal treatment and calcination at 600, 700 or 800 °C, respectively, which are milder temperatures than those used in solid state, citrate sol-gel and ball milling methods. Band gap energies of α-BiNbO{sub 4} and β-BiNbO{sub 4} were estimated by UV–vis diffuse reflectance spectroscopy (DRS) as 3.2–3.4 eV, which are higher than experimental values reported in the literature. The materials were evaluated in the methyl orange azo-dye photo-discoloration under UV irradiation and complete bleach was attained. The triclinic phase presented a better efficiency as a photocatalyst than the orthorhombic phase. Unexpectedly, the mixture of both phases resulted in the highest photocatalytic efficiency, similar to that found for Degussa P25 commercial catalyst.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Growth of III-V films by control of MBE growth front stoichiometry

For the growth of strain-layer materials and high quality single and multiple quantum wells, the instantaneous control of growth front stoichiometry is critical. The process of the invention adjusts the offset or phase of molecular beam epitaxy (MBE) control shutters to program the instantaneous arrival or flux rate of In and As4 reactants to grow InAs. The interrupted growth of first In, then As4, is also a key feature.

Grunthaner, Frank J.↗
DOE OSTI2020

Enhanced Arsenic (III and V) Removal in Anoxic Environments by Hierarchically Structured Citrate/FeCO 3 Nanocomposites

Novel citrate/FeCO 3 nanocomposites (CF-NCs) were synthesized for effective arsenic (III and V) sorption with constant addition of Fe2+ into HCO 3 - solution in the presence of citrate. This paper is the first report on the formation of CF-NCs, and in this study we investigate the mechanisms of arsenic uptake by the sorbent under anoxic conditions through various solid- and liquid-phase spectroscopic methods, including X-ray absorption spectroscopy. In CF-NCs, citrate was found to be incorporated into the structure of siderite (up to 17.94%) through (Fe 2+ citrate) - complexes. The crystal morphology of rhombohedral siderite was changed into hierarchically nanostructured spherical aggregates composed of several sheet-like crystals, which improved the surface reactivity in the presence of sufficient citrate. Compared to pure siderite (15.2%), enhanced removal of As(III) in the range of 19.3% to 88.2% was observed, depending on the amount of incorporated citrate. The maximum sorption capacities of CF-NCs for As(III) and As(V) were 188.97 and 290.22 mg/g, respectively, which are much higher than those of previously reported siderite-based adsorbents. It was found that arsenic (III and V) sorption on CF-NCs occurred via bidentate corner-sharing surface complexation, predominantly without changes in the arsenic oxidation states. These results suggest that arsenic (III and V) can be attenuated by siderite in anoxic environments, and this attenuation can be even more effective when siderite is modified by incorporation of organic compounds such as citrate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Iron Speciation in PM 2.5 From Urban, Agriculture, and Mixed Environments in Colorado, USA

Atmospheric iron solubility varies depending on whether the particles are collected in rural or urban areas, with urban areas showing increased iron solubility. In this study, we investigate if the iron species present in different environments affects its ultimate solubility. Field data are presented from the Platte River Air Pollution and Photochemistry Experiment (PRAPPE), aimed at understanding the interactions between organic carbon and trace elements in atmospheric particulate matter (PM). 24-hr PM 2.5 samples were collected during the summer and winter (2016–2017), at three different sites on the Eastern Colorado plains: an urban, agricultural, and a mixed site. Downtown Denver had an average total and water-soluble iron air concentration of 181.2 and 7.7 ng m -3 , respectively. Platteville, the mixed site, had an average of total iron of 76.1 ng m -3 , with average water-soluble iron concentration of 9.1 ng m -3 . Jackson State Park (rural/agricultural) had the lowest total iron average of 31.5 ng m -3 and the lowest water-soluble iron average, 1.3 ng m -3 . The iron oxidation state and chemical speciation of 97 samples across all sites and seasons was probed by X-ray absorption near edge structure (XANES) spectroscopy. The most common iron phases observed were almandine (Fe 3 Al 2 Si 3 O 12 ) (Denver 21%, Platteville 16%, Jackson 24%), magnetite (Fe 3 O 4 ) (Denver 9%, Platteville 4%, Jackson 5%) and Fe (III)dextran (Denver 5%, Platteville 13%, Jackson 5%), a surrogate for Fe-organic complexes. Additionally, native iron [Fe(0)] was found in significant amounts at all sites. No correlation was observed between iron solubility and iron oxidation state or chemical speciation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Bimodality in simulated precipitation frequency distributions and its relationship with convective parameterizations

Abstract Bimodality in precipitation frequency distributions is often evident in atmospheric models, but rarely in observations. This study i) proposes a metric to objectively quantify the bimodality in precipitation distributions, ii) evaluates model simulations contributed to the Coupled Model Intercomparison Project (CMIP) phase 5 (CMIP5), phase 6 (CMIP6), and the DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domains (DYAMOND) project by comparing them to satellite-based and reanalysis precipitation products, and iii) investigates possible origins of bimodal precipitation distributions. Our results reveal that about 83% (20 out of 24) of CMIP5 and 70% (21 out of 30) of CMIP6 models used in this study exhibit bimodal distributions. The few DYAMOND models that use a deep convective parameterization also show bimodal distributions, while most DYAMOND models do not. Predictably, the bimodality originates from the separation of precipitation process between resolved grid-scale and parameterized subgrid-scale. However, in a larger number of models bimodality arises from the parameterized subgrid-scale convective precipitation alone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Theoretical Prediction of Am(III)/Eu(III) Selectivity to Aid the Design of Actinide-Lanthanide Separation Agents

Selective extraction of minor actinides from lanthanides is a critical step in the reduction of radiotoxicity of spent nuclear fuels. However, the design of suitable ligands for separating chemically similar 4f- and 5f-block trivalent metal ions poses a significant challenge. Furthermore, first-principles calculations should play an important role in the design of new separation agents, but their ability to predict metal ion selectivity has not been systematically evaluated. We examine the ability of several density functional theory methods to predict selectivity of Am(III) and Eu(III) with oxygen, mixed oxygen–nitrogen, and sulfur donor ligands. The results establish a computational method capable of predicting the correct order of selectivities obtained from liquid–liquid extraction and aqueous phase complexation studies. To allow reasonably accurate predictions, it was critical to employ sufficiently flexible basis sets and provide proper account of solvation effects. The approach is utilized to estimate the selectivity of novel amide-functionalized diazine and 1,2,3-triazole ligands.

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

Hydrophobic polymerized ionic liquids for trace metal solid phase extraction: thallium transfer from hydrochloric acid media

It is known that some neat room-temperature hydrophobic ionic liquids can extract metallic species from aqueous solutions. The unique properties of such organic media allow for the application of polymerization techniques to convert the liquid organic phase to a solid one. In this work, a pyrrolidinium-based ionic liquid and a corresponding polymer with bis(trifluoromethanesulfonyl)imide counter anion have been considered for optimization of thallium(III) migration in liquid-liquid and solid-liquid extraction systems. Neither trivalent indium nor monovalent thallium were absorbed by the polymer layer. A mathematical model to describe the mechanism of metal extraction in these systems has been developed. Thermodynamic parameters as adsorption enthalpy, entropy, and Gibbs energy have also been determined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

GaAs/Ge crystals grown on Si substrates patterned down to the micron scale

Monolithic integration of III-V compounds into high density Si integrated circuits is a key technological challenge for the next generation of optoelectronic devices. In this work, we report on the metal organic vapor phase epitaxy growth of strain-free GaAs crystals on Si substrates patterned down to the micron scale. The differences in thermal expansion coefficient and lattice parameter are adapted by a 2-μm-thick intermediate Ge layer grown by low-energy plasma enhanced chemical vapor deposition. The GaAs crystals evolve during growth towards a pyramidal shape, with lateral facets composed of (111) planes and an apex formed by (137) and (001) surfaces. The influence of the anisotropic GaAs growth kinetics on the final morphology is highlighted by means of scanning and transmission electron microscopy measurements. The effect of the Si pattern geometry, substrate orientation, and crystal aspect ratio on the GaAs structural properties was investigated by means of high resolution X-ray diffraction. The thermal strain relaxation process of GaAs crystals with different aspect ratio is discussed within the framework of linear elasticity theory by Finite Element Method simulations based on realistic geometries extracted from cross-sectional scanning electron microscopy images.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Ultraviolet observations of 31 and 32 Cygni

Some observations of 31 and 32 Cygni, started in September 1978, at phases 0.62 and 0.17, respectively, are presented. The UV spectrum of 32 Cyg is described both qualitatively and quantitatively. Numerous lines of Si II, O I, C II, Al II and III and Fe II appear with P Cygni characteristics. The LWR-2275 image is dominated by the Mg II 2800 A resonance doublet and numerous Fe II lines in the 2200 - 2700 A region, all showing P Cygni profiles. More quantitatively, ionization modeling for the B star environs was made by comparing observed and computed equivalent widths to deduce density, temperature and turbulence values. At the projected separation between the stars, the log particle density obtained was 7.2, neglecting dust and molecule formation.

Stencel, R. E.↗
NASA NTRS1993

The infrared light curve of Periodic Comet Halley 1986 III and its relationship to the visual light curve, C2, and water production rates

The near-IR light curve of Periodic Comet Halley 1986 III is analyzed and compared with C2 production, water production, and the visual light curve. This is the most complete IR light curve compiled to date for any comet. The scattering phase function at small sun-comet-earth angles is shown to affect the slope of near-IR light curve significantly. P/Halley's dust production, as inferred from the IR light curve showed an increased production rate near perihelion which appears to be correlated with the onset of significant jet activity. The near-IR light curve, visual light curve, C2, and water production rates displayed different heliocentric variations, suggesting that one parameter cannot be accurately estimated from another. This is particularly true of the early preperihelion visual light curve. A peak of 0.3-0.5 magnitude in the visual magnitude, representing the integrated brightness of the comet's visible coma, lagged the other parameters by about a day. The near-IR color, J-H, was less red during periods of strong dust activity.

Morris, Charles S.↗
DOE OSTI2013

The diagnostic potential of Fe lines applied to protostellar jets

We investigate the diagnostic capabilities of iron lines for tracing the physical conditions of shock-excited gas in jets driven by pre-main sequence stars. We have analyzed the 3000-25000 Å, X-shooter spectra of two jets driven by the pre-main sequence stars ESO-Hα 574 and Par-Lup 3-4. Both spectra are very rich in [Fe II] lines over the whole spectral range; in addition, lines from [Fe III] are detected in the ESO-Hα 574 spectrum. Non-local thermal equilibrium codes solving the equations of the statistical equilibrium along with codes for the ionization equilibrium are used to derive the gas excitation conditions of electron temperature and density and fractional ionization. An estimate of the iron gas-phase abundance is provided by comparing the iron lines emissivity with that of neutral oxygen at 6300 Å. The [Fe II] line analysis indicates that the jet driven by ESO-Hα 574 is, on average, colder (T {sub e} ∼ 9000 K), less dense (n {sub e} ∼ 2 × 10{sup 4} cm{sup –3}), and more ionized (x {sub e} ∼ 0.7) than the Par-Lup 3-4 jet (T {sub e} ∼ 13,000 K, n {sub e} ∼ 6 × 10{sup 4} cm{sup –3}, x {sub e} < 0.4), even if the existence of a higher density component (n {sub e} ∼ 2 × 10{sup 5} cm{sup –3}) is probed by the [Fe III] and [Fe II] ultra-violet lines. The physical conditions derived from the iron lines are compared with shock models suggesting that the shock at work in ESO-Hα 574 is faster and likely more energetic than the Par-Lup 3-4 shock. This latter feature is confirmed by the high percentage of gas-phase iron measured in ESO-Hα 574 (50%-60% of its solar abundance in comparison with less than 30% in Par-Lup 3-4), which testifies that the ESO-Hα 574 shock is powerful enough to partially destroy the dust present inside the jet. This work demonstrates that a multiline Fe analysis can be effectively used to probe the excitation and ionization conditions of the gas in a jet without any assumption on ionic abundances. The main limitation on the diagnostics resides in the large uncertainties of the atomic data, which, however, can be overcome through a statistical approach involving many lines.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Impact of titanium content on the thermo-mechanical and oxidation response of TiAlTa

This study aimed to analyze how the addition of titanium (Ti) to TiAlTa alloys affects their mechanical properties (Young’s modulus and hardness) and oxidation behavior. Alloys with three different Ti additions and equi-atomic Al and Ta were fabricated with nominal compositions of 33Ti-33Al-33Ta at%, 50Ti-25Al-25Ta at%, and 70Ti-15Al-15Ta at%. Phase identification of as-processed and compositionally homogenized alloys was conducted by coupling various electron microscopy, diffraction, and chemical analysis techniques. Composition and structures were modeled using CALPHAD-based phase predictions and compared with experimental results. Each of the alloys exhibited a unique set of microstructures with distinctly different ordered precipitates, dependent on cooling rate and chemical composition. Subsequently, nanoindentation tests were performed at temperatures of 25°C, 250°C, 500°C, and 750°C. Oxidation studies were conducted under static air at 750°C for up to 200 h. 33Ti-33Al-33Ta at% and 70Ti-15Al-15Ta at% alloys showed higher hardness and modulus than 50Ti-25Al-25Ta at% at room temperature. The 50Ti-25Al-25Ta at% alloy exhibited higher hardness and modulus values but lower oxidation resistance at 750°C when compared with the other specimens. The X-ray photoelectron spectroscopy experiments were conducted to further analyze the oxides present in the samples. Despite each sample displaying combinations of mixed oxide layers, TiO 2 was the preferred oxide forming in the 50Ti-25Al-25Ta composition, while the other samples preferred to form Al 2 O 3 . In conclusion, the findings from this systematic exploration of phase evolution in the TiAlTa alloy space provide insights for optimized material chemistries, processing, and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

MSR Fuel Salt Qualification Methodology

This report documents the continuing activities at Oak Ridge National Laboratory (ORNL) in support of the US Nuclear Regulatory Commission (NRC) efforts to develop an efficient, appropriate process for liquid fuel salt system qualification. Fuel qualification for salt-cooled molten salt reactors (MSRs) is part of the ongoing coated particle fuel qualification effort. Fuel qualification is a process which provides high confidence that physical and chemical behavior of fuel is sufficiently understood so that it can be adequately modeled for both normal and accident conditions, reflecting the role of the fuel design in the overall safety of the facility. Uncertainties are defined so that calculated fission product releases include the appropriate margins to ensure conservative calculation of radiological dose consequences. The initial phase of ORNL’s activities is documented in ORNL/LTR-2018/1045 Molten Salt Reactor Fuel Qualification Considerations and Challenges.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1992

Trapping of noble gases in proton-irradiated silicate smokes

We have measured Ne, Ar, Kr, and Xe in Si2O3 'smokes' that were condensed on Al substrates, vapor-deposited with various mixtures of CH4, NH3, H2O3 and noble gases at 10 K and subsequently irradiated with 1 MeV protons to simulate conditions during grain mantle formation in interstellar clouds. Neither Ne nor Ar is retained by the samples upon warming to room temperature, but Xe is very efficiently trapped and retained. Kr is somewhat less effectively retained, typically depleted by factors of about 10-20 relative to Xe. Isotopic fractionation favoring the heavy isotopes of Xe and Kr of about 5-10-percent/amu is observed. Correlations between the specific chemistry of the vapor deposition and heavy noble gas retention are most likely the result of competition by the various species for irradiation-produced trapping sites. The concentration of Xe retained by some of these smokes exceeds that observed in phase Q of meteorites and, like phase Q, they do not seem to be carriers of the light noble gases.

Nichols, R. H., Jr.↗
NASA NTRS2006

Spectral Variability among Rocks in Visible and Near Infrared Multispectral Pancam Data Collected at Gusev Crater: Examinations using Spectral Mixture Analysis and Related Techniques

Visible and Near Infrared (VNIR) multispectral observations of rocks made by the Mars Exploration Rover Spirit s Panoramic camera (Pancam) have been analysed using a spectral mixture analysis (SMA) methodology. Scenes have been examined from the Gusev crater plains into the Columbia Hills. Most scenes on the plains and in the Columbia Hills could be modeled as three endmember mixtures of a bright material, rock, and shade. Scenes of rocks disturbed by the rover s Rock Abrasion Tool (RAT) required additional endmembers. In the Columbia Hills there were a number of scenes in which additional rock endmembers were required. The SMA methodology identified relatively dust-free areas on undisturbed rock surfaces, as well as spectrally unique areas on RAT abraded rocks. Spectral parameters from these areas were examined and six spectral classes were identified. These classes are named after a type rock or area and are: Adirondack, Lower West Spur, Clovis, Wishstone, Peace, and Watchtower. These classes are discriminable based, primarily, on near-infrared (NIR) spectral parameters. Clovis and Watchtower class rocks appear more oxidized than Wishstone class rocks and Adirondack basalts based on their having higher 535 nm band depths. Comparison of the spectral parameters of these Gusev crater rocks to parameters of glass-dominated basaltic tuffs indicates correspondence between measurements of Clovis and Watchtower classes, but divergence for the Wishstone class rocks which appear to have a higher fraction of crystalline ferrous iron bearing phases. Despite a high sulfur content, the rock Peace has NIR properties resembling plains basalts.

Farrand, W. H.↗
NASA NTRS2010

Risk Evaluation in the Pre-Phase A Conceptual Design of Spacecraft

Typically, the most important decisions in the design of a spacecraft are made in the earliest stages of its conceptual design the Pre-Phase A stages. It is in these stages that the greatest number of design alternatives is considered, and the greatest number of alternatives is rejected. The focus of Pre-Phase A conceptual development is on the evaluation and comparison of whole concepts and the larger-scale systems comprising those concepts. This comparison typically uses general Figures of Merit (FOMs) to quantify the comparative benefits of designs and alternative design features. Along with mass, performance, and cost, risk should be one of the major FOMs in evaluating design decisions during the conceptual design phases. However, risk is often given inadequate consideration in conceptual design practice. The reasons frequently given for this lack of attention to risk include: inadequate mission definition, lack of rigorous design requirements in early concept phases, lack of fidelity in risk assessment methods, and under-evaluation of risk as a viable FOM for design evaluation. In this paper, the role of risk evaluation in early conceptual design is discussed. The various requirements of a viable risk evaluation tool at the Pre-Phase A level are considered in light of the needs of a typical spacecraft design study. A technique for risk identification and evaluation is presented. The application of the risk identification and evaluation approach to the conceptual design process is discussed. Finally, a computational tool for risk profiling is presented and applied to assess the risk for an existing Pre-Phase A proposal. The resulting profile is compared to the risks identified for the proposal by other means.

Fabisinski, Leo L., III↗
DOE OSTI2014

TH-E-17A-05: Optimizing Four Dimensional Cone Beam Computed Tomography Projection Allocation to Respiratory Bins

Purpose: Four dimensional cone beam computed tomography (4DCBCT) is an emerging image guidance strategy but it can suffer from poor image quality. To avoid repeating scans it is beneficial to make the best use of the imaging data obtained. For conventional 4DCBCT the location and size of respiratory bins is fixed and projections are allocated to the respiratory bin within which it falls. Strictly adhering to this rule is unnecessary and can compromise image quality. In this study we optimize the size and location of respiratory bins and allow projections to be sourced from adjacent phases of the respiratory cycle. Methods: A mathematical optimization framework using mixed integer quadratic programming has been developed that determines when to source projections from adjacent respiratory bins and optimizes the size and location of the bins. The method, which we will call projection sharing, runs in under 2 seconds of CPU time. Five 4DCBCT datasets of stage III-IV lung cancer patients were used to test the algorithm. The standard deviation of the angular separation between projections (SD-A) and the standard deviation in the volume of the reconstructed fiducial gold coil (SD-V) were used as proxies to measure streaking artefacts and motion blur respectively. Results: The SD-A using displacement binning and projection sharing was 30%–50% smaller than conventional phase based binning and 59%–76% smaller than conventional displacement binning indicating more uniformly spaced projections and fewer streaking artefacts. The SD-V was 20–90% smaller when using projection sharing than using conventional phase based binning suggesting more uniform marker segmentation and less motion blur. Conclusion: Image quality was visibly and significantly improved with projection sharing. Projection sharing does not require any modifications to existing hardware and offers a more robust replacement to phase based binning, or, an option if phase based reconstruction is not of a suitable quality. This project is supported by an NHMRC Australia Fellowship and NHMRC project grant number 1034060.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Large-area epitaxial growth of InAs nanowires and thin films on hexagonal boron nitride by metal organic chemical vapor deposition

Large-area epitaxial growth of III–V nanowires and thin films on van der Waals substrates is key to developing flexible optoelectronic devices. In our study, large-area InAs nanowires and planar structures are grown on hexagonal boron nitride templates using metal organic chemical vapor deposition method without any catalyst or pre-treatments. The effect of basic growth parameters on nanowire yield and thin film morphology is investigated. Under optimised growth conditions, a high nanowire density of 2.1 x 10 9 cm -2 is achieved. A novel growth strategy to achieve uniform InAs thin film on h-BN/SiO 2 /Si substrate is introduced. The approach involves controlling the growth process to suppress the nucleation and growth of InAs nanowires, while promoting the radial growth of nano-islands formed on the h-BN surface. A uniform polycrystalline InAs thin film is thus obtained over a large area with a dominant zinc-blende phase. The film exhibits near-band-edge emission at room temperature and a relatively high Hall mobility of 399 cm -2 /(Vs). This work suggests a promising path for the direct growth of large-area, low-temperature III–V thin films on van der Waals substrates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗