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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Trimethylsilylcyclopentadienyl (Cp ′ ) Uranium Chemistry: Synthetic and Structural Studies of Cp ′ 4 U and Cp ′ 3 U X ( X = Cl, I, Me)

Cp′ 4 U (Cp′ = C 5 H 4 SiMe 3 ) was synthesized from: (a) KCp′ and [Cp′ 3 U(THF)][BPh 4 ]; (b) Cp′ 3 U and Cp′ 2 Pb; and (c) [K(2.2.2‐cryptand)][Cp′ 4 U] and AgBPh 4 . The compound was identified by X‐ray crystallography as a rare example of a structurally‐characterized tetrakis(cyclopentadienyl)U IV complex. For comparison, the corresponding Th complex, Cp′ 4 Th, was isolated from the direct combination of ThBr 4 (THF) 4 with excess KCp′. During the preparation of Cp′ 3 UMe, the precursor of the [Cp′ 3 U(THF)][BPh 4 ] reagent used above, it was discovered that the reaction of Cp′ 3 UCl and MeLi gives a mixture of Cp′ 3 UMe and Cp′ 3 UCl that can co‐crystallize better than Cp′ 3 UMe in pure form. The Cp′ 3 UMe/Cp′ 3 UCl mixture forms single crystals suitable for X‐ray crystallography and provides a new way to characterize the oil, Cp′ 3 UMe. Cp′ 3 UCl and Cp′ 3 UI were also crystallographically characterized for comparison with the Cp′ 3 UMe/Cp′ 3 UCl crystals.

Windorff, Cory J.↗
DOE OSTI2014

The influence of pressure on the structure of a 2D uranium(VI) carboxyphosphonoate compound

We report the first quantitative analysis of the structural evolution of a uranyl bearing coordination polymer in response to pressure. The material that is central to this study, (UO{sub 2})(O{sub 3}PCH{sub 2}CO{sub 2}H) (1), is constructed from rigid 2D inorganic layers comprising edge sharing UO{sub 7} pentagonal bipyramids cross-linked by [PO{sub 3}(COOH)]{sup 2−} anions. Strong hydrogen bonding interactions exist between the pendent carboxylic acid groups on adjacent layers. Under pressure, 1 exhibits compressional behaviour primarily in the direction perpendicular to the inorganic layers, which is aided by a reduction in the interlayer distance and shifting of the layers with respect to each other. The bulk modulus for the 2D compound 1 is unexpectedly high [18.1(1) GPa] and is within the range reported for 3D CPs assembled from Zn{sup II} cations and inflexible imidazolate anions, and is at the lower end of the range of moduli observed for aluminosilicate zeolites (19–59 GPa). - Graphical Abstract: The compression mechanism and elastic constants for a 2D Uranium(VI) carboxyphosphonoate compound are reported. - Highlights: • The response to pressure of a uranium carboxyphosphonoate compound has been studied. • High-pressure single-crystal XRD data for this 2D uranium compound were collected. • Elastic constants for this material have been determined. • The compression mechanism for the compound has been elucidated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Black silicon solar thin-film microcells integrating top nanocone structures for broadband and omnidirectional light-trapping

Recently developed classes of monocrystalline silicon solar microcells (μ-cell) can be assembled into modules with characteristics (i.e., mechanically flexible forms, compact concentrator designs, and high-voltage outputs) that would be impossible to achieve using conventional, wafer-based approaches. In this paper, we describe a highly dense, uniform and non-periodic nanocone forest structure of black silicon (bSi) created on optically-thin (30 μm) μ-cells for broadband and omnidirectional light-trapping with a lithography-free and high-throughput plasma texturizing process. With optimized plasma etching conditions and a silicon nitride passivation layer, black silicon μ-cells, when embedded in a polymer waveguiding layer, display dramatic increases of as much as 65.7% in short circuit current, as compared to a bare silicon device. Here, the conversion efficiency increases from 8.1% to 11.5% with a small drop in open circuit voltage and fill factor.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Advanced composites structural concepts and materials technologies for primary aircraft structures. Structural response and failure analysis: ISPAN modules users manual

The ISPAN Program (Interactive Stiffened Panel Analysis) is an interactive design tool that is intended to provide a means of performing simple and self contained preliminary analysis of aircraft primary structures made of composite materials. The program combines a series of modules with the finite element code DIAL as its backbone. Four ISPAN Modules were developed and are documented. These include: (1) flat stiffened panel; (2) curved stiffened panel; (3) flat tubular panel; and (4) curved geodesic panel. Users are instructed to input geometric and material properties, load information and types of analysis (linear, bifurcation buckling, or post-buckling) interactively. The program utilizing this information will generate finite element mesh and perform analysis. The output in the form of summary tables of stress or margins of safety, contour plots of loads or stress, and deflected shape plots may be generalized and used to evaluate specific design.

Hairr, John W.↗
NASA NTRS2000

Structural and Machine Design Using Piezoceramic Materials: A Guide for Structural Design Engineers

Using piezoceramic materials is one way the design engineer can create structures which have an ability to both sense and respond to their environment. Piezoceramic materials can be used to create structural sensors and structural actuators. Because piezoceramic materials have transduction as a material property, their sensing or actuation functions are a result of what happens to the material. This is different than discrete devices we might attach to the structure. For example, attaching an accelerometer to a structure will yield an electrical signal proportional to the acceleration at the attachment point on the structure. Using a electromagnetic shaker as an actuator will create an applied force at the attachment point. Active material elements in a structural design are not easily modeled as providing transduction at a point, but rather they change the physics of the structure in the areas where they are used. Hence, a designer must not think of adding discrete devices to a structure to obtain an effect, but rather must design a structural system which accounts for the physical principles of all the elements in the structure. The purpose of this manual is to provide practicing engineers the information necessary to incorporate piezoelectric materials in structural design and machine design. First, we will review the solid-state physics of piezoelectric materials. Then we will discuss the physical characteristics of the electrical-active material-structural system. We will present the elements of this system which must be considered as part of the design task for a structural engineer. We will cover simple modeling techniques and review the features and capabilities of commercial design tools that are available. We will then cover practical how-to elements of working with piezoceramic materials. We will review sources of piezoceramic materials and built-up devices, and their characteristics. Finally, we will provide two design examples using piezoceramic materials, first as discrete actuators for vibration isolation, and second as structurally-distributed sensor/actuators for active acoustic control.

Inman, Daniel J.↗
DOE OSTI2019

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses

Quantitative structure–property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO 2 –(61 – x)SiO 2 –17B 2 O 3 –18Na 2 O–4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO 2 were obtained and analyzed. The use of a descriptor (Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. Furthermore, the results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Unveiling the Structural Evolution of Ag 1.2 Mn 8 O 16 under Coulombically Controlled (De)Lithiation

MnO 2 materials are considered promising cathode materials for rechargeable lithium, sodium, and magnesium batteries due to their earth abundance and environmental friendliness. One polymorph of MnO 2 , α-MnO 2 , has 2 × 2 tunnels (4.6 Å × 4.6 Å) in its structural framework, which provide facile diffusion pathways for guest ions. In this work, a silver-ion-containing α-MnO 2 (Ag 1.2 Mn 8 O 16 ) is examined as a candidate cathode material for Li based batteries. Electrochemical stability of Ag 1.2 Mn 8 O 16 is investigated through Coulombically controlled reduction under 2 or 4 molar electron equivalents (e.e.). Terminal discharge voltage remains almost constant under 2 e.e. of cycling, whereas it continuously decreases under repetitive reduction by 4 e.e. Thus, detailed structural analyses were utilized to investigate the structural evolution upon lithiation. Significant increases in lattice a (17.7%) and atomic distances (~4.8%) are observed when x in Li x Ag 1.2 Mn 8 O 16 is >4. Ag metal forms at this level of lithiation concomitant with a large structural distortion to the Mn–O framework. In contrast, lattice a only expands by 2.2% and Mn–O/Mn-Mn distances show minor changes (~1.4%) at x < 2. The structural deformation (tunnel breakage) at x > 4 inhibits the recovery of the original structure, leading to poor cycle stability at high lithiation levels. This report establishes the correlation among local structure changes, amorphization processes, formation of Ag 0 , and long-term cycle stability for this silver-containing α-MnO 2 type material at both low and high lithiation levels.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition

The crystal structures of native class II fructose-1,6-bisphosphatase (FBPaseII) from Mycobacterium tuberculosis at 2.6 Å resolution and two active-site protein variants are presented. The variants were complexed with the reaction product fructose 6-phosphate (F6P). The Thr84Ala mutant is inactive, while the Thr84Ser mutant has a lower catalytic activity. The structures reveal the presence of a 222 tetramer, similar to those described for fructose-1,6/sedoheptulose-1,7-bisphosphatase from Synechocystis (strain 6803) as well as the equivalent enzyme from Thermosynechococcus elongatus . This homotetramer corresponds to a homologous oligomer that is present but not described in the crystal structure of FBPaseII from Escherichia coli and is probably conserved in all FBPaseIIs. The constellation of amino-acid residues in the active site of FBPaseII from M. tuberculosis ( Mt FBPaseII) is conserved and is analogous to that described previously for the E. coli enzyme. Moreover, the structure of the active site of the partially active (Thr84Ser) variant and the analysis of the kinetics are consistent with the previously proposed catalytic mechanism. The presence of metabolites in the crystallization medium (for example citrate and malonate) and in the corresponding crystal structures of Mt FBPaseII, combined with their observed inhibitory effect, could suggest the existence of an uncharacterized inhibition of this class of enzymes besides the allosteric inhibition by adenosine monophosphate observed for the Synechocystis enzyme. The structural and functional insights derived from the structure of Mt FBPaseII will provide critical information for the design of lead inhibitors, which will be used to validate this target for future chemical intervention.

Wolf, Nina M.↗
NASA NTRS1988

The Sudbury Structure (Ontario, Canada) and Vredefort Structure (South Africa): A comparison

Both the Sudbury Structure (SS) and the Witwatersrand Basin surrounding the Vredefort Structure (VS) host some of the most important base and precious metal deposits on earth. In both structures Precambrian igneous, sedimentary and volcanic rocks were affected by the structure forming process, either meteorite impact or endogenic explosion, or as some VS workers propose, by high strain tectonics. Besides these general features there are some geological and geophysical characteristics that are strikingly similar in both structures. There are, however, some obvious differences. Directly related to the structure forming processes are breccias in the footwall rocks of both structures. Pseudotachylite breccias occurring in both structures display great similarities. Chemical and physical characteristics of the pseudotachylites are similar in both structures. Both structures are characterized by overturned collar rocks, not evident everywhere around the SS. The VS is rimmed by an up or overturned collar of sediments and volcanics of the Witwatersrand, Ventersdorp and Transvaal Supergroups. Drilling information proved that the strata of the Witwatersrand Supergroup in the south of the VS are lying horizontally. Shockmetamorphic features such as planar microdeformations in rock forming minerals and shatter cones are present in both structures in the footwall rocks and in the SS also in the breccias of the OF. Both structures have large geophysical anomalies associated with them. In both structures the anomalies were interpreted as being caused by mafic-ultramafic complexes underlying the structures.

Dressler, B. O.↗
NASA NTRS1991

Nondestructive Structural Damage Detection in Flexible Space Structures Using Vibration Characterization

Spacecraft are susceptible to structural damage over their operating life from impact, environmental loads, and fatigue. Structural damage that is not detected and not corrected may potentially cause more damage and eventually catastrophic structural failure. NASA's current fleet of reusable spacecraft, namely the Space Shuttle, has been flown on several missions. In addition, configurations of future NASA space structures, e.g. Space Station Freedom, are larger and more complex than current structures, making them more susceptible to damage as well as being more difficult to inspect. Consequently, a reliable structural damage detection capability is essential to maintain the flight safety of these structures. Visual inspections alone can not locate impending material failure (fatigue cracks, yielding); it can only observe post-failure situations. An alternative approach is to develop an inspection and monitoring system based on vibration characterization that assesses the integrity of structural and mechanical components. A methodology for detecting structural damage is presented. This methodology is based on utilizing modal test data in conjunction with a correlated analytical model of the structure to: (1) identify the structural dynamic characteristics (resonant frequencies and mode shapes) from measurements of ambient motions and/or force excitation; (2) calculate modal residual force vectors to identify the location of structural damage; and (3) conduct a weighted sensitivity analysis in order to assess the extent of mass and stiffness variations, where structural damage is characterized by stiffness reductions. The approach is unique from other existing approaches in that varying system mass and stiffness, mass center locations, the perturbation of both the natural frequencies and mode shapes, and statistical confidence factors for structural parameters and experimental instrumentation are all accounted for directly.

Ricles, James M.↗