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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Nanosized Ni–Al layered double hydroxides—Structural characterization

Highlights: ► The takovite anionic clays were obtained using the sol–gel method. ► The effect of samples’ composition on the structural and textural characteristics has been investigated. ► X-ray analysis. ► FTIR spectroscopy evidenced a disordered interlayer structure. ► FESEM and TEM analysis showed that the samples have high porosity. - Abstract: Takovite, a natural mineral with the formula Ni{sub 6}Al{sub 2}(OH){sub 6}CO{sub 3}·5H{sub 2}O belongs to the large class of layered double hydroxides (LDHs) and contains positively charged Ni(II) and Al(III) layers alternating with layers containing carbonate ions and water molecules. Mesoporous takovite-type layered double hydroxides (LDH) of the general formula [Ni{sub 1−x}Al{sub x}(OH){sub 2}]{sup x+}(CO{sub 3}{sup 2−}){sub x/2}·nH{sub 2}O with different Ni/Al molar ratios (1.9–2.8) have been successfully synthesized by the sol–gel method, followed by anionic exchange using nickel acetylacetonate and aluminum isopropylate as cation precursors. A single LDH phase and an anisotropic growth of very small crystallites (below 4 nm) have been evidenced by X-ray diffraction. The effect of samples’ composition on their structural and textural characteristics has been investigated. The BET surface area values are in the range of 100–122 m{sup 2}/g. BJH pore radius decreased with increase in the Al(III) content in the LDHs. FESEM micrographs show large aggregates of highly porous LDH particles, while TEM analysis reveals irregular agglomerates of crystallites, among which some of them displayed a developing hexagonal shape. The average particle size variation with the Al(III) content in the samples follows the same trend as the pore radius, the sample with the highest Ni/Al ratio displaying also the smallest particle size. This sample becomes even more interesting, since TEM analysis shows agglomerates with inside circular structures, feature not observed for the other Ni/Al ratios investigated.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Supernova 1987 A - Prototype of low metallicity type III supernovae or peculiar exception?

New stellar evolution calculations for the SN 1987 A progenitor, including a small but appropriate amount of semiconvection and mixing induced by differential rotation, yield good agreement with many observational constraints, as the HRD position of the progenitor star, a previous red supergiant phase, and CNO surface abundances close to the values obtained with the IUE satellite. The HRD track and surface abundances in different evolutionary stages are found to reflect many general properties of massive stars in the LMC. The results indicate that the SN 1987 A progenitor may have been an average massive star in the LMC, and that blue supergiants may be common SN II progenitors in low metallicity galaxies.

Langer, N.↗
DOE OSTI2020

Micro- and nano-porosity of the active Alpine Fault zone, New Zealand

Porosity reduction in rocks from a fault core can cause elevated pore fluid pressures and consequently influence the recurrence time of earthquakes. We investigated the porosity distribution in the New Zealand's Alpine Fault core in samples recovered during the first phase of the Deep Fault Drilling Project (DFDP-1B) by using two-dimensional nanoscale and three-dimensional microscale imaging. Synchrotron X-ray microtomography-derived analyses of open pore spaces show total microscale porosities in the range of 0.1 %–0.24 %. These pores have mainly non-spherical, elongated, flat shapes and show subtle bipolar orientation. Scanning and transmission electron microscopy reveal the samples' microstructural organization, where nanoscale pores ornament grain boundaries of the gouge material, especially clay minerals. Our data imply that (i) the porosity of the fault core is very small and not connected; (ii) the distribution of clay minerals controls the shape and orientation of the associated pores; (iii) porosity was reduced due to pressure solution processes; and (iv) mineral precipitation in fluid-filled pores can affect the mechanical behavior of the Alpine Fault by decreasing the already critically low total porosity of the fault core, causing elevated pore fluid pressures and/or introducing weak mineral phases, and thus lowering the overall fault frictional strength. We conclude that the current state of very low porosity in the Alpine Fault core is likely to play a key role in the initiation of the next fault rupture.

58 GEOSCIENCES↗
DOE OSTI2021

Linker-Free Magnetite-Decorated Gold Nanoparticles (Fe3O4-Au): Synthesis, Characterization, and Application for Electrochemical Detection of Arsenic (III)

Linker-free magnetite nanoparticles (Fe3O4NPs)-decorated gold nanoparticles (AuNPs) were grown using a new protocol that can be used as a new platform for synthesis of other intact metal–metal oxide nanocomposites without the need for linkers. This minimizes the distance between the metal and metal oxide nanoparticles and ensures the optimum combined effects between the two material interfaces. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy confirmed the successful synthesis of the Fe3O4-Au nanocomposite, without any change in the magnetite phase. Characterization, using transmission electron microscopy (TEM), scanning electron microscopy (SEM) and energy dispersive X-ray (EDX) spectroscopy, revealed the composite to consist of AuNPs of 70 ± 10 nm diameter decorated with tiny 10 ± 3 nm diameter Fe3O4NPs in Au:Fe mass ratio of 5:1. The prepared Fe3O4-Au nanocomposite was embedded in ionic liquid (IL) and applied for the modification of glassy carbon electrode (GCE) for the electrochemical detection of As(III) in water. By combining the excellent catalytic properties of the AuNPs with the high adsorption capacity of the tiny Fe3O4NPs towards As(III), as well as the good conductivity of IL, the Fe3O4-Au-IL nanocomposite showed excellent performance in the square wave anodic stripping voltammetry detection of As(III). Under the optimized conditions, a linear range of 1 to 100 μg/L was achieved with a detection limit of 0.22 μg/L (S/N = 3), and no interference from 100-fold higher concentrations of a wide variety of cations and anions found in water. A very low residual standard deviation of 1.16% confirmed the high precision/reproducibility of As(III) analysis and the reliability of the Fe3O4-Au-IL sensing interface. Finally, this proposed sensing interface was successfully applied to analyzing synthetic river and wastewater samples with a 95–101% recovery, demonstrating excellent accuracy, even in complex synthetic river and wastewater samples containing high concentrations of humic acid without any sample pretreatments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Role of structural Fe in nontronite NAu-1 and dissolved Fe(II) in redox transformations of arsenic and antimony

Oxidation state is a major factor affecting the mobility of arsenic (As) and antimony (Sb) in soil and aquatic systems. Metal (hydr)oxides and clay minerals are effective sorbents, and may also promote redox reactions on their surfaces via direct or indirect facilitation of electron transfer. Iron substituted for Al in the octahedral sites of aluminosilicate clay minerals has the potential to be in variable oxidation states and is a key constituent of electron transfer reactions in clay minerals. This experimental work was conducted to determine whether structural Fe in clays can affect the oxidation state of As and Sb adsorbed at the clay surface. Another goal of our study was to compare the reactivity of clay structural Fe(II) with systems containing Fe(II) present in dissolved/adsorbed forms. The experimental systems included batch reactors with various concentrations of As(III), Sb(III), As(V), or Sb(V) equilibrated with oxidized (NAu-1) or partially reduced (NAu-1-Red) nontronite, hydrous aluminum oxide (HAO) and kaolinite (KGa-1b) suspensions under oxic and anoxic conditions. The reaction times ranged from 0.5 to 720 h, and pH was constrained at 5.5 (for As) and at 5.5 or 8.0 (for Sb). The oxidation state of As and Sb in the liquid phase was determined by liquid chromatography in line with an inductively coupled plasma mass spectrometer, and in the solid phase by X-ray absorption spectroscopy. Our findings show that structural Fe(II) in NAu-1-Red was not able to reduce As(V)/Sb(V) under the conditions examined, but reduction was seen when aqueous Fe(II) was present in the systems with kaolinite (KGa-1b) and nontronite (NAu-1). The ability of the structural Fe in nontronite clay NAu-1 to promote oxidation of As(III)/Sb(III) was greatly affected by its oxidation state: if all structural Fe was in the oxidized Fe(III) form, no oxidation was observed; however, when the clay was partially reduced ({approx}20% of structural Fe was reduced to Fe(II)), NAu-1-Red promoted the most extensive oxidation under both oxic and anoxic conditions. Electron balance considerations suggest that structural Fe(III) in the NAu-1-Red was the sole oxidant in the anoxic setup, while dissolved O{sub 2} also contributes in oxic conditions. Long-term batch experiments revealed the complex dynamics of As aqueous speciation in anoxic and oxic systems when reduced arsenic was initially added: rapid disappearance of As(III) was observed due to oxidation to As(V) followed by a slow increase of aqueous As(III). This behavior is explained by two reactions: fast initial oxidation of As(III) by structural Fe(III) (anoxic) or Fe(III) and dissolved O2 (oxic) followed by the slow reduction of As(V) by dissolved Fe(II). The resulting re-mobilization of As due to As(V) reduction by aqueous Fe(II) occurs on time scales on the order of days. These reactions are likely significant in a natural soil or aquifer environment with seasonal cycling or slightly reducing conditions with an abundance of clay minerals and dissolved Fe(II).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Incorporation of isotopic, fluorescent, and heavy-atom-modified nucleotides into RNAs by position-selective labeling of RNA

Here, site-specific incorporation of labeled nucleotides is an extremely useful synthetic tool for many structural studies (e.g., NMR, electron paramagnetic resonance (EPR), fluorescence resonance energy transfer (FRET), and X-ray crystallography) of RNA. However, specific-position-labeled RNAs >60 nt are not commercially available on a milligram scale. Position-selective labeling of RNA (PLOR) has been applied to prepare large RNAs labeled at desired positions, and all the required reagents are commercially available. Here, we present a step-by-step protocol for the solid-liquid hybrid phase method PLOR to synthesize 71-nt RNA samples with three different modification applications, containing (i) a (CN)-C-13-N-15-labeled segment; (ii) discrete residues modified with Cy3, Cy5, or biotin; or (iii) two iodo-U residues. The flexible procedure enables a wide range of downstream biophysical analyses using precisely localized functionalized nucleotides. All three RNAs were obtained in <2 d, excluding time for preparing reagents and optimizing experimental conditions. With optimization, the protocol can be applied to other RNAs with various labeling schemes, such as ligation of segmentally labeled fragments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Thermal Properties for the Thermal-Hydraulics Analyses of the BR2 Maximum Nominal Heat Flux

This memo describes the assumptions and references used in determining the thermal properties for the various materials used in the BR2 HEU (93% enriched in 235 U) to LEU (19.75% enriched in 235 U) conversion feasibility analysis. More specifically, this memo focuses on the materials contained within the pressure vessel (PV), i.e., the materials that are most relevant to the study of impact of the change of fuel from HEU to LEU. Section 2 provides a summary of the thermal properties in the form of tables while the following sections and appendices present the justification of these values. Section 3 presents a brief background on the approach used to evaluate the thermal properties of the dispersion fuel meat and specific heat capacity. Sections 4 to 7 discuss the material properties for the following materials: i) aluminum, ii) dispersion fuel meat (UAlx-Al and U-7Mo-Al), iii) beryllium, and iv) stainless steel. Section 8 discusses the impact of irradiation on material properties. Section 9 summarizes the material properties for typical operating temperatures. Appendix A elaborates on how to calculate dispersed phase’s volume fraction. Appendix B provides a revised methodology for determining the thermal conductivity as a function of burnup for HEU and LEU.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Improvement of screen-printable metallization paste for low-cost silicon solar cells utilizing silver coated copper powders

This aims of this project were to develop low-cost screen-printable Ag|Cu metallization, as alternative to Ag paste, for contacting PERC solar cells with transparent emitter for high performance and reliability. The intended goal was to achieve 81% fill factor with a screen-printable Ag|Cu paste alternative. This was attempted through a three strand approach including Ag|Cu formulation by SVMT, production using cavitation technology by ACI and contact formation through the understanding of (i) the liquid phase sintering of the nano/macro particles of Ag|Cu to achieve bulk metal with very low series resistance, (ii) optimization of contact firing to avoid penetration of Cu into the silicon bulk, and finally (iii) proper analysis to quantify the contributions of each resistance component and keep the total series resistance at 0.2 Ω-cm2, which would result in high fill factor of 81% by UNC Charlotte. The objectives also involved i) the implementation of glass frit with Cu metal that will etch through the ARC for low contact resistance and adhesion, ii) development of Ag|Cu pastes with the optimized glass frit, iii) investigation of the impact of Cu particle size, morphology and loading on the gridline resistance, iv) narrow gridline screen designs along with narrow gridline prints, v) development of fast belt speeds of up to 375 inches per minute (ipm) sintering, and vi) stability study on Ag|Cu contact to high performance and reliability.

14 SOLAR ENERGY↗
DOE OSTI2019

Electron Donor Utilization and Secondary Mineral Formation during the Bioreduction of Lepidocrocite by Shewanella putrefaciens CN32

The bioreduction of Fe(III) oxides by dissimilatory iron reducing bacteria (DIRB) may result in the production of a suite of Fe(II)-bearing secondary minerals, including magnetite, siderite, vivianite, green rusts, and chukanovite; the formation of specific phases controlled by the interaction of various physiological and geochemical factors. In an effort to better understand the effects of individual electron donors on the formation of specific Fe(II)-bearing secondary minerals, we examined the effects of a series of potential electron donors on the bioreduction of lepidocrocite ($γ$-FeOOH) by Shewanella putrefaciens CN32. Biomineralization products were identified by X-ray diffraction, Mössbauer spectroscopy, and scanning electron microscopy. Acetate, citrate, ethanol, glucose, glutamate, glycerol, malate, and succinate were not effectively utilized for the bioreduction of lepidocrocite by S. putrefaciens CN32; however, substantial Fe(II) production was observed when formate, lactate, H 2 , pyruvate, serine, or N acetylglucosamine (NAG) was provided as an electron donor. Carbonate or sulfate green rust was the dominant Fe(II)-bearing secondary mineral when formate, H 2 , lactate, or NAG was provided, however, siderite formed with pyruvate or serine. Geochemical modeling indicated that pH and carbonate concentration are the key factors determining the prevalence of carbonate green rust verses siderite.

58 GEOSCIENCES↗
DOE OSTI2017

High-resolution Spectroscopy of Extremely Metal-poor Stars from SDSS/SEGUE. III. Unevolved Stars with [Fe/H] ≲ −3.5

We present elemental abundances for eight unevolved extremely metal-poor (EMP) stars with T{sub eff}>5500 K, among which seven have [Fe/H]<−3.5. The sample is selected from the Sloan Digital Sky Survey/Sloan Extension for Galactic Understanding and Exploration (SDSS/SEGUE) and our previous high-resolution spectroscopic follow-up with the Subaru Telescope. Several methods to derive stellar parameters are compared, and no significant offset in the derived parameters is found in most cases. From an abundance analysis relative to the standard EMP star G64–12, an average Li abundance for stars with [Fe/H]<−3.5 is A(Li)=1.90, with a standard deviation of σ=0.10 dex. This result confirms that lower Li abundances are found at lower metallicity, as suggested by previous studies, and demonstrates that the star-to-star scatter is small. The small observed scatter could be a strong constraint on Li-depletion mechanisms proposed for explaining the low Li abundance at lower metallicity. Our analysis for other elements obtained the following results: (i) a statistically significant scatter in [X/Fe] for Na, Mg, Cr, Ti, Sr, and Ba, and an apparent bimodality in [Na/Fe] with a separation of ∼0.8 dex, (ii) an absence of a sharp drop in the metallicity distribution, and (iii) the existence of a CEMP-s star at [Fe/H]≃−3.6 and possibly at [Fe/H]≃−4.0, which may provide a constraint on the mixing efficiency of unevolved stars during their main-sequence phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Highly efficient removal and sequestration of Cr(VI) in confined MoS 2 interlayer Nanochannels: Performance and mechanism

Environmental contamination by Cr(VI) is of particular concern because of its severe toxicity and high mobility. In this study, we employed two-dimensional MoS 2 nanosheets in the removal of Cr(VI), with an emphasis on revealing the removal mechanisms, and how the compositional and structural uniqueness of 2D MoS 2 nanomaterials intrinsically impact the Cr removal efficiency. Through batch experiments with dispersed nanosheets, we found that MoS 2 nanosheets exhibited a high Cr(VI) removal capacity at ~1100 mg/g via a phase-dependent mechanism. Particularly, the 1T polymorph in the MoS 2 nanosheets removed Cr(VI) through a redox-reaction mechanism, which was different from the adsorptive removal of Cr(VI) by MoS 2 reported previously, highlighting the compositional effects on the removal mechanism and performance. More importantly, the reduced product Cr(III) was concurrently removed via precipitation and adsorption onto the MoS 2 nanosheets, which could avoid the additional pH-elevation step that is typically needed in the conventional treatment. The unique 2D flake-like structure of MoS 2 nanosheets enabled the formation of aligned and ion-accessible nanochannels, where Cr(VI) species were accommodated, reduced and sequestered. The irreversible shrinking of the nanochannels under drying modified the interior of the layer-stacked structure into confined compartments preventing the release and re-oxidation of the immobilized Cr(III). In conclusion, the compiled results highlight the effects of MoS 2 composition and structure on the Cr removal efficiency and mechanism, which has substantial implications on future studies tailoring these unique features of 2D nanomaterials for various remediation scenarios.

42 ENGINEERING↗
DOE OSTI2024

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗
DOE OSTI2015

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

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

Ab initio study of intrinsic point defects in PbTe: an insight into phase stability

The stability of intrinsic point defects in PbTe, one of the most widely studied and efficient thermoelectric material, is explored by means of Density Functional Theory (DFT). The origin of n- and p-type conductivity in PbTe is attributed to particular intrinsic charged defects by calculating their formation energies. Here, these DFT calculated defect formation energies are then used in the Gibbs free energy description of this phase as part of the Pb-Te thermodynamic model built using the CALPHAD method, and in the resulting phase diagram it is found that its solubility lines and non-stoichiometric range agree very well with experimental data. Such an approach of using DFT in conjunction with CALPHAD for compound semiconductor phases that exhibit very small ranges of non-stoichiometry does not only make the process of calculating phase diagrams for such systems more physical, but is necessary and critical for the assessment of unknown phase diagrams.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Unbalanced quadriphase demodulator

A new and improved apparatus and method are described for demodulation of quaternary phase shift keyed (QPSK) data, particularly unbalanced QPSK. Phase adjustment of the output of a phase locked loop local oscillator is performed to reduce sensitivity to amplitude variations internal to the demodulator.

Koybayashi, H. S.↗
NASA NTRS1988

Influence of gravity on cat vertical vestibulo-ocular reflex

The vertical vestibulo-ocular reflex (VOR) was recorded in cats using electro-oculography during sinusoidal angular pitch. Peak stimulus velocity was 50 deg/s over a frequency range from 0.01 to 4.0 Hz. To test the effect of gravity on the vertical VOR, the animal was pitched while sitting upright or lying on its side. Upright pitch changed the cat's orientation relative to gravity, while on-side pitch did not. The cumulative slow component position of the eye during on-side pitch was less symmetric than during upright pitch. Over the mid-frequency range (0.1 to 1.0 Hz), the average gain of the vertical VOR was 14.5 percent higher during upright pitch than during on-side pitch. At low frequencies (less than 0.05 Hz) changing head position relative to gravity raised the vertical VOR gain and kept the reflex in phase with stimulus velocity. These results indicate that gravity-sensitive mechanisms make the vertical VOR more compensatory.

Tomko, D. L.↗