The extended coronal magnetic field
Coronal magnetic field structure from photosphere to interplanetary space
Wilcox, J. M.↗
SEARCH · Engineering Papers
Results for “extended structures”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Iptycenes - Extended triptycenes
Properties of iptycenes and particular structural features of several iptycenes are briefly discussed, as are certain extensions beyond the compounds presented here. Methods for preparing useful synthons are described. Three new, much improved syntheses of triptycene, itself a useful iptycene synthon, are presented. In addition, improved syntheses of pentiptycenes and heptiptycene are described.
Hart, Harold↗
Sound Radiated by a Wave-Like Structure in a Compressible Jet
This paper extends the analysis of acoustic radiation from the source model representing spatially-growing instability waves in a round jet at high speeds. Compared to previous work, a modified approach to the sound source modeling is examined that employs a set of solutions to linearized Euler equations. The sound radiation is then calculated using an integral surface method.
Golubev, V. V.↗
Cerium(IV) Enhances the Catalytic Oxidation Activity of Single-Site Cu Active Sites in MOFs
The rates of catalytic oxidation of cyclohexane and CO are four and twenty times higher, respectively, with Cu supported on a cerium-based MOF than on the structurally analogous zirconium material. Both Ce- and Zr-based copper catalysts feature uncommon threecoordinate CuII sites bearing different nuclearities, as observed by Cu K-edge extended X-ray absorption fine structure analysis. These findings offer molecular-level understanding of the metal-support interface in MOF catalysts and establish correlations with the more established literature on zirconia and ceria-supported heterogeneous catalysis.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy
To resolve the fleeting structures of lanthanide Ln 3+ aqua ions in solution, we (i) performed the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln 3+ aqua ions in explicit water solvent using pseudopotentials and basis sets recently optimized for lanthanides and (ii) measured the symmetry of the hydrating waters about Ln 3+ ions (Nd 3+ , Dy 3+ , Er 3+ , Lu 3+ ) for the first time with extended X-ray absorption fine structure (EXAFS). EXAFS spectra were measured experimentally and generated from AIMD trajectories to directly compare simulation, which concurrently considers the electronic structure and the atomic dynamics in solution, with experiment. In this study, we performed a comprehensive evaluation of EXAFS multiple-scattering analysis (up to 6.5 Å) to measure Ln–O distances and angular correlations (i.e., symmetry) and elucidate the molecular geometry of the first hydration shell. This evaluation, in combination with symmetry-dependent L 3 - and L 1 -edge spectral analysis, shows that the AIMD simulations remarkably reproduces the experimental EXAFS data. The error in the predicted Ln–O distances is less than 0.07 Å for the later lanthanides, while we observed excellent agreement with predicted distances within experimental uncertainty for the early lanthanides. Our analysis revealed a dynamic, symmetrically disordered first coordination shell, which does not conform to a single molecular geometry for most lanthanides. This work sheds critical light on the highly elusive coordination geometry of the Ln 3+ aqua ions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Experimental and theoretical evidence for hydrogen doping in polymer solution-processed indium gallium oxide
The field-effect electron mobility of aqueous solution-processed indium gallium oxide (IGO) thin-film transistors (TFTs) is significantly enhanced by polyvinyl alcohol (PVA) addition to the precursor solution, a >70-fold increase to 7.9 cm 2 /Vs. To understand the origin of this remarkable phenomenon, microstructure, electronic structure, and charge transport of IGO:PVA film are investigated by a battery of experimental and theoretical techniques, including In K-edge and Ga K-edge extended X-ray absorption fine structure (EXAFS); resonant soft X-ray scattering (R-SoXS); ultraviolet photoelectron spectroscopy (UPS); Fourier transform-infrared (FT-IR) spectroscopy; time-of-flight secondary-ion mass spectrometry (ToF-SIMS); composition-/processing-dependent TFT properties; high-resolution solid-state 1 H, 71 Ga, and 115 In NMR spectroscopy; and discrete Fourier transform (DFT) analysis with ab initio molecular dynamics (MD) liquid-quench simulations. The 71 Ga{ 1 H} rotational-echo double-resonance (REDOR) NMR and other data indicate that PVA achieves optimal H doping with a Ga···H distance of ~3.4 Å and conversion from six- to four-coordinate Ga, which together suppress deep trap defect localization. This reduces metal-oxide polyhedral distortion, thereby increasing the electron mobility. Finally, hydroxyl polymer doping thus offers a pathway for efficient H doping in green solvent-processed metal oxide films and the promise of high-performance, ultra-stable metal oxide semiconductor electronics with simple binary compositions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Star-Shaped Fluid Flow Tool for Use in Making Differential Measurements
A fluid flow tool's plate-like structure has a ring portion defining a flow hole, a support portion extending radially away from the ring portion and adapted to be coupled to conduit wall, and extensions extending radially away from the ring portion such that a periphery of the plate-like structure is defined by the extensions and trough regions between adjacent extensions. One or more ports formed in the ring portion are in fluid communication with the flow hole. A first manifold in the plate-like structure is in fluid communication with each port communicating with the flow hole. One or more ports are formed in the periphery of the plate-like structure. A second manifold in the plate-like structure is in fluid communication with each port formed in the periphery. The first and second manifolds extend through the plate-like structure to terminate and be accessible at the conduit wall.
England, John Dwight↗
Effects of structural coupling on mistuned cascade flutter and response
The effects of structural coupling on mistuned cascade flutter and response are analytically investigated using an extended typical section model. This model includes both structural and aerodynamic coupling between the blades. The model assumes that the structurally coupled system natural modes were determined and are represented in the form of N bending and N torsional uncoupled modes for each blade, where N is the number of blades and, hence, is only valid for blade dominated motion. The aerodynamic loads are calculated by using two dimensional unsteady cascade theories in the subsonic and supersonic flow regimes. The results show that the addition of structural coupling can affect both the aeroelastic stability and frequency. The stability is significantly affected only when the system is mistuned. The resonant frequencies can be significantly changed by structural coupling in both tuned and mistuned systems, however, the peak response is significantly affected only in the latter.
Kielb, R. E.↗
Effects of structural coupling on mistuned cascade flutter and response
The effects of structural coupling on mistuned cascade flutter and response are analytically investigated using an extended typical section model. This model includes both structural and aerodynamic coupling between the blades. The model assumes that the structurally coupled system natural modes were determined and are represented in the form of N bending and N torsional uncoupled modes for each blade, where N is the number of blades and, hence, is only valid for blade dominated motion. The aerodynamic loads are calculated by using two dimensional unsteady cascade theories in the subsonic and supersonic flow regimes. The results show that the addition of structural coupling can affect both the aeroelastic stability and frequency. The stability is significantly affected only when the system is mistuned. The resonant frequencies can be significantly changed by structural coupling in both tuned and mistuned systems, however, the peak response is significantly affected only in the latter. Previously announced in STAR as N83-15672
Kielb, R. E.↗
Model-Based Verification and Validation of Spacecraft Avionics
Verification and Validation (V&V) at JPL is traditionally performed on flight or flight-like hardware running flight software. For some time, the complexity of avionics has increased exponentially while the time allocated for system integration and associated V&V testing has remained fixed. There is an increasing need to perform comprehensive system level V&V using modeling and simulation, and to use scarce hardware testing time to validate models; the norm for thermal and structural V&V for some time. Our approach extends model-based V&V to electronics and software through functional and structural models implemented in SysML. We develop component models of electronics and software that are validated by comparison with test results from actual equipment. The models are then simulated enabling a more complete set of test cases than possible on flight hardware. SysML simulations provide access and control of internal nodes that may not be available in physical systems. This is particularly helpful in testing fault protection behaviors when injecting faults is either not possible or potentially damaging to the hardware. We can also model both hardware and software behaviors in SysML, which allows us to simulate hardware and software interactions. With an integrated model and simulation capability we can evaluate the hardware and software interactions and identify problems sooner. The primary missing piece is validating SysML model correctness against hardware; this experiment demonstrated such an approach is possible.
MBV&V↗
Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations
Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.
59 BASIC BIOLOGICAL SCIENCES↗
Continuing Studies of Planetary Atmospheres Associated with Experiments on the Galileo Jupiter Probe and Infrared Observations of Venus
The results of the nephelometer experiment conducted aboard the Probe of the Galileo mission to Jupiter are presented. The tenuous clouds and sparse particulate matter in the relatively particle-free 5-micron "hot spot" region of the Probe's descent were documented from about 0.46 bars to about 12 bars. Three regions of apparent coherent structure were noted, in addition to many indications of extremely small particle concentrations along the descent path. From the first valid measurement at about 0.46 bars down to about 0.55 bars a feeble decaying lower portion of a cloud, corresponding with the predicted ammonia particle cloud, was encountered. A denser, but still very modest, particle structure was present in the pressure regime extending from about 0.76 to a distinctive base at 1.34 bars, and is compatible with the expected ammonium hydrosulfide cloud. No massive water cloud was encountered, although below the second structure, a small, vertically thin layer at about 1.65 bars may be detached from the cloud above, but may also be water condensation, compatible with reported measurements of water abundance from other Galileo Mission experiments. A third small signal region, extending from about 1.9 to 4.5 bars, exhibited quite weak but still distinctive structure, and, although the identification of the light scatterers in this region is uncertain, may also be a water cloud perhaps associated with lateral atmospheric motion and/or reduced to a small mass density by atmospheric subsidence or other explanations. Rough descriptions of the particle size distributions and cloud properties in these regions have been derived, although they may be imprecise because of the small signals and experimental difficulties. These descriptions document the small number densities of particles, the moderate particle sizes, generally in the slightly submicron to few micron range, and the resulting small optical depths, mass densities due to particles, column particle number loading and column mass loading in the atmosphere encountered by the Galileo Probe during its descent.
Ragent, Boris↗
Continuing Studies of Planetary Atmospheres Associated With Experiments on the Galileo Jupiter Probe and Infrared Observations of Venus
The results of the nephelometer experiment conducted aboard the Probe of the Galileo mission to Jupiter are presented. The tenuous clouds and sparse particulate matter in the relatively particle-free 5-micron "hot spot" region of the Probe's descent were documented from about 0.46 bars to about 12 bars. Three regions of apparent coherent structure were noted, in addition to many indications of extremely small particle concentrations along the descent path. From the first valid measurement at about 0.46 bars down to about 0.55 bars a feeble decaying lower portion of a cloud, corresponding with the predicted ammonia particle cloud, was encountered. A denser, but still very modest, particle structure was present in the pressure regime extending from about 0.76 to a distinctive base at 1.34 bars, and is compatible with the expected ammonium hydrosulfide cloud. No massive water cloud was encountered, although below the second structure, a small, vertically thin layer at about 1.65 bars may be detached from the cloud above, but may also be water condensation, compatible with reported measurements of water abundance from other Galileo Mission experiments. A third small signal region, extending from about 1.9 to 4.5 bars, exhibited quite weak but still distinctive structure, and, although the identification of the light scatterers in this region is uncertain, may also be a water cloud perhaps associated with lateral atmospheric motion and/or reduced to a small mass density by atmospheric subsidence or other explanations. Rough descriptions of the particle size distributions and cloud properties in these regions have been derived, although they may be imprecise because of the small signals and experimental difficulties. These descriptions document the small number densities of particles, the moderate particle sizes, generally in the slightly submicron to few micron range, and the resulting small optical depths, mass densities due to particles, column particle number loading and column mass loading in the atmosphere encountered by the Galileo Probe during its descent.
Goodman,Jindra↗
Porous Semiconducting K–Sn–Mo–S Aerogel: Synthesis, Local Structure, and Ion-Exchange Properties
Chalcogenide-based aerogels are emerging porous semiconducting nanomaterials that appeal to applications in clean energy and the environment. Here, we report a novel gel, potassium–tin–molybdenum–sulfides (KTMS), that integrates the electrostatically bound K + ions in the covalent network of Sn–Mo–S. Its gelation requires a concurrent reduction of Mo 6+ → Mo 4+/5+ and the oxidation of S 2– → Sn – (n ≈ 1) and Sn 2+ → Sn 4+ . KTMS is an amorphous semiconductor showing quantum confinement effects on band gap energies, 2.1 → 1.4 → 0.9 eV for its wet- → aero- → xerogels. Synchrotron X-ray pair distribution function (PDF) and extended X-ray absorption fine structure (EXAFS) revealed a complex local structure of KTMS consisting of molecular Mo 2 (S 2 ) 6 and Mo 3 S(S 2 ) 6 clusters. In addition, the Sn–S coordination is related to crystalline Na4Sn3S8 and SnS2. KTMS also demonstrated the removal of the radionuclides of Cs + , Sr 2+ , and UO 2 2+ from ppm to ppb levels with distribution constants (Kd) up to ≥104 mL/g. Notably, despite the lack of atomic periodicity in the amorphous KTMS, the K+ ion is ion-exchangeable with chemically diverse Sr 2+ , Cs + , and UO 2 2+ in aqueous solutions; especially the ion-exchange properties of Sr 2+ and UO 2 2+ ≡(O=U=O) 2+ is not known to any chalcogels known to date. The sequestration of Cs + and Sr 2+ was achieved by the exchange of K + in the amorphous KTMS, and the removal of [O=U 6+ =O] 2+ synergistically involves surface sorption via -S····U 6+ =O 2 2+ covalent interactions and ion-exchange via the hard–soft Lewis acid–base paradigm. Overall, cooperative roles played by the diverse bonding motifs, surface-exposed Lewis basic frameworks, and polarizability of the (poly)sulfides make it an exceptional adsorbent for chemically diverse radioactive species. This finding will guide the design of superior sorbents for chemically distinct metal ion separation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
X-ray absorption spectroscopy of lanmodulin-derived peptides bound to rare earth elements
A sustainable and robust supply chain of rare earth elements (REEs) is necessary to meet our consumer, national security and clean energy goals. However, current intra-REE separation technologies (e.g. solvent extraction) are costly and carry a heavy environmental burden. Therefore, the development of new aqueous based ligands that are selective for individual REEs will be integral in future REE production systems. To develop these ligands, an understanding of how ligand coordination structure relates to selectivity is imperative. We used X-ray absorption spectroscopy (XAS) to observe the local structure around four lanthanide (Ln) ions (La, Ce, Pr and Nd) complexed by water and several relevant chelating ligands [lanmodulin EF-hand 1 peptides (LanM1), ethylenediaminetetraacetic acid (EDTA), aminotris(methylenephosphonic acid) (ATMP) and citric acid]. To collect these liquid-phase XAS spectra, we developed a new flow cell that prevents bubble interference and beam damage to the samples. In the X-ray absorption near-edge structure (XANES), we observed energy shifts in the white line, white line broadening and differences in the white line intensity of different Ln–ligand complexes between ligands. In the extended X-ray absorption fine structure (EXAFS), we distinguished differences in peak intensity and distance between coordinating ligands. Differences in the local coordination structure between Ln–LanM1 peptide complexes were more subtle compared with the other ligands (La–water, La–EDTA, La–ATMP and La–citric acid complexes). Further XANES and EXAFS studies, in combination with modelling and other techniques, could greatly improve our structural knowledge of how these aqueous ligands bind Ln ions and how they can be used to design more selective ligands for more efficient and sustainable REE separations.
EDTA↗
Soil and Water Chemistry and Trace Metal Extractability and Speciation in Wetland Soils from Illinois and South Carolina and Stream Sediments from Tennessee
Dataset revised on October 15, 2021. This revision adds sulfur and iron X-ray absorption near-edge structure spectra for the wetland soils and stream sediments from the field areas. It also renames the sample locations in a way that is more intuitive to readers of the companion paper that is under review. Finally, the data filenames and organization have been updated in their labeling to parallel the data sources in the associated paper. The abstract text and methods were also revised to reflect the data that was added to the dataset.Trace metals are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, such as denitrification, methanogenesis, and mercury methylation. Low availability of these elements may potentially inhibit key components of anaerobic carbon and nitrogen cycling and contaminant transformation. The solid-phase speciation of trace metals likely plays an important role in controlling their bioavailability. Metal speciation is well studied in contaminated soils and sediments as well as those naturally elevated in trace metals. However, less is known regarding the chemical forms of trace metals in systems having concentrations similar to geological background levels, the very settings where metal limitations may be most prevalent. We have investigated trace metal concentrations, extractability, and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed.Data are provided for marsh wetland soils at Argonne National Laboratory, riparian wetland soils in the Tims Branch watershed at Savannah River National Laboratory, and stream bed sediments from East Fork Poplar Creek near Oak Ridge National Laboratory. Soil and sediment elemental abundances, mineralogy, and extractable nutrients as well as dissolved major elements, anions, trace metals, and nutrients in the overlying surface waters are provided. In addition, the results of sequential chemical extraction for the trace metals cobalt, nickel, copper, and zinc from the soils and sediment are reported as well as X-ray absorption near-edge structure (XANES) spectra in these materials are reported. To aid interpretation of these data, XANES spectra of sulfur in the soils and sediments as well as both XANES and extended X-ray absorption fine structure (EXAFS) spectra of iron in these materials are reported. The data package also includes the XANES spectra of reference standards and a potential interferent in the measurements. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units.
54 ENVIRONMENTAL SCIENCES↗
Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy
Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.
36 MATERIALS SCIENCE↗
The IRAS galaxy 0421 + 040P06 - An active spiral (?) galaxy with extended radio lobes
The infrared bright galaxy 0421 + 040P06 detected by IRAS at 25 and 60 microns was studied at optical, infrared, and radio wavelength. It is a luminous galaxy with apparent spiral structure emitting 4 x 10 to the 37th power from far-infrared to optical wavelengths. Optical spectroscopy reveals a Seyfert 2 emission line spectrum, making 0421 + 040P06 the first active galaxy selected from an unbiased infrared survey of galaxies. The fact that this galaxy shows a flatter energy distribution with more 25 micron emission than other galaxies in the infrared sample may be related to the presence of an intense active nucleus. The radio observations reveal the presence of a non-thermal source that, at 6 cm, shows a prominent double lobed structure 20 to 30 kpc in size extending beyond the optical confines of the galaxy. The radio source is three to ten times larger than structures previously seen in spiral galaxies.
Beichman, C.↗