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Crystal and Solution Structure Analysis of FhuD2 from Staphylococcus aureus in Multiple Unliganded Conformations and Bound to Ferrioxamine-B
Abstract not provided
Cryo-FIB-SEM serial milling and block face imaging: Large volume structural analysis of biological tissues preserved close to their native state
Not provided.
Crystal structure analysis of tungsten bronzes {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6} by synchrotron X-ray and neutron powder diffraction
Strontium ditantalum oxide SrTa{sub 2}O{sub 6} exists in {alpha}-, {beta}-, and {beta} Prime -polymorphs. Herein the crystal structures of the latter two were studied using synchrotron X-ray and constant-wavelength neutron powder diffraction. While {beta} Prime -SrTa{sub 2}O{sub 6} [space group P4/mbm, a=12.47099(1) A, c=3.898210(5) A, V=606.271(2) Angstrom-Sign {sup 3}, Z=5] belongs to the regular tetragonal tungsten bronze (TTB) family, it contains locally disordered strontium atoms within the pentagonal channel. {beta}-SrTa{sub 2}O{sub 6} [space group Pnam, a=12.36603(2) Angstrom-Sign , b=12.43467(2) A, c=7.72403(1) A, V=1187.705(4) Angstrom-Sign {sup 3}, Z=10] can be described as an orthorhombic modification of the TTB, where the octahedral tilting distortion effectively alleviates the bonding strains around TaO{sub 6} and SrO{sub 13} polyhedra. For comparison, rynersonite type {alpha}-SrTa{sub 2}O{sub 6} [space group Pnma, a=11.00610(6) Angstrom-Sign , b=7.63397(3) Angstrom-Sign , c=5.62634(3) Angstrom-Sign , V=472.727(5) Angstrom-Sign {sup 3}, and Z=4] is built from edge-shared dimer units of TaO{sub 6} octahedra. As measured by diffuse-reflection absorption spectroscopy, {alpha}-, {beta}-, and {beta} Prime -SrTa{sub 2}O{sub 6} have indirect band gap energies of 4.4, 4.0, and 3.8 eV, respectively. - Graphical Abstract: Difference Fourier map for {beta} Prime -SrTa{sub 2}O{sub 6} at z=0. Highlights: Black-Right-Pointing-Pointer Structure refinements of {beta}-SrTa{sub 2}O{sub 6} and {beta} Prime -SrTa{sub 2}O{sub 6}. Black-Right-Pointing-Pointer Strontium disorder in tetragonal tungsten bronze {beta} Prime -SrTa{sub 2}O{sub 6}. Black-Right-Pointing-Pointer Orthorhombic distortion and cell doubling in {beta}-SrTa{sub 2}O{sub 6}.
Structural Analysis of Induction Machine and Switched Reluctance Machine
Presented is a comprehensive analysis of structural performance of Induction Machine (IM) and Switched Reluctance Machine (SRM) rotors under different operational conditions. Electric machines are susceptible to forces of diverse origins. In addition to traditionally considered magnetic and centrifugal forces, this article discusses independent and inclusive effects of thermal expansion and shaft attachment techniques on structural integrity of the machines. A comparative analysis of structural performance of IMs and SRMs has also been performed, under a range of scenarios, to facilitate application specific machine selection from a structural perspective.
Structural Analysis Results of Thermal, Operating and Seismic Analysis for Hanford Single-Shell Tank Integrity - 12261
Since Hanford's 149 Single-Shell Tanks (SSTs) are well beyond their design life, the U.S. Department of Energy has commissioned a state of the art engineering analysis to assess the structural integrity of the tanks to ensure that they are fit for service during the cleanup and closure phase. The structural integrity analysis has several challenging factors. There are four different tank sizes in various configurations that require analysis. Within each tank type there are different waste level and temperature histories, soil overburden depths, tank floor arrangements, riser sizes and locations, and other on-tank structures that need to be addressed. Furthermore, soil properties vary throughout the tank farms. This paper describes the structural integrity analysis that was performed for the SSTs using finite element models that incorporate the detailed design features of each tank type. The analysis was performed with two different models: an ANSYS static model for the Thermal and Operating Loads Analysis, and an ANSYS dynamic model for the seismic analysis. The TOLA analyses simulate the waste level and thermal history and it included a matrix of analysis cases that bounded the material property uncertainties. The TOLA also predicts the occurrence of concrete thermal degradations and cracking, reinforcement yielding, and soil plasticity. The seismic analysis matrix included uncertainty in waste properties, waste height and the soil modulus. In seismic analysis the tank concrete was modeled as a linear elastic material that was adjusted for the present day degraded conditions. Also, the soil was treated as a linear elastic material while special modeling techniques were used to avoid soil arching and achieve proper soil pressure on the tank walls. Seismic time histories in both the horizontal and vertical directions were applied to the seismic model. Structural demands from both Thermal and Operating Loads Analysis and seismic models were extracted in the form of section forces and moments for sections throughout the tank under the appropriate load combinations. These demands were evaluated against the American Concrete Institute (ACI) code requirements for nuclear safety-related concrete structures as defined in ACI-349-06. Structural integrity analysis of Hanford's Type II and Type III Single-Shell Tanks (SSTs) was performed using finite element models (ANSYS software) that incorporate the detailed design features of each tank type. The analysis was performed with two different models: a static model for the Thermal and Operating Loads Analysis, and a dynamic model for the seismic analysis. Structural demands from both Thermal and Operating Loads Analysis and seismic models were evaluated against the American Concrete Institute (ACI) code requirements for nuclear safety-related concrete structures as defined in ACI-349-06. The ratio of demand to capacity (D/C) was reported as a measure of structural integrity for the applicable ACI-349-06 load combinations. Although the Type II and Type III analysis matrix showed varying demands depending on the material combinations, all of the tank regions that are critical to structural stability passed the ACI 349-06 acceptance criteria. This was true for the conservative combination of maximum recorded thermal loads and maximum soil overburden depth combined with the analysis matrix of bounding material property combinations. (authors)
Single crystal structure analysis of a single Sm{sub 2}Fe{sub 17}N{sub 3} particle
We performed single crystal structure analysis of Sm{sub 2}Fe{sub 17}N{sub 3} using X-ray diffraction. A pick-up system combined with a micromanipulation tool driven by piezoelectric actuators and a microgripper was used. A single Sm{sub 2}Fe{sub 17}N{sub x} particle with the diameter of about 20 μm was picked up, and X-ray diffraction was measured using an X-ray diffractometer at the synchrotron radiation beamline at the Photon Factory, KEK. Single crystal structure analysis of a Sm{sub 2}Fe{sub 17}N{sub 3} particle was performed and the structure was successfully determined from X-ray diffraction patterns. The space group and the lattice constants were determined to be R-3m (number sign166) a = b = 8.7206 Å and c = 12.6345 Å, respectively. Atomic positions of Sm and Fe atoms were accurately determined by single crystal structure analysis of only one particle.
Thermal Analysis of Fermilab Mu2e Beamstop and Structural Analysis of Beamline Components
The Mu2e project at Fermilab National Accelerator Laboratory aims to observe the unique conversion of muons to electrons. The success or failure of the experiment to observe this conversion will further the understanding of the standard model of physics. Using the particle accelerator, protons will be accelerated and sent to the Mu2e experiment, which will separate the muons from the beam. The muons will then be observed to determine their momentum and the particle interactions occur. At the end of the Detector Solenoid, the internal components will need to absorb the remaining particles of the experiment using polymer absorbers. Because the internal structure of the beamline is in a vacuum, the heat transfer mechanisms that can disperse the energy generated by the particle absorption is limited to conduction and radiation. To determine the extent that the absorbers will heat up over one year of operation, a transient thermal finite element analysis has been performed on the Muon Beam Stop. The levels of energy absorption were adjusted to determine the thermal limit for the current design. Structural finite element analysis has also been performed to determine the safety factors of the Axial Coupler, which connect and move segments of the beamline. The safety factor of the trunnion of the Instrument Feed Through Bulk Head has also been determined for when it is supporting the Muon Beam Stop. The results of the analysis further refine the design of the beamline components prior to testing, fabrication, and installation.
Structural analysis of bioceramic materials for denture application
Structural analysis has been performed on bioceramic materials for denture application by using X-ray diffraction (XRD), X-ray fluorescence (XRF), and Scanning Electron Microscopy (SEM). XRF is using for analysis chemical composition of raw materials. XRF shows the ratio 1 : 1 : 1 : 1 between feldspar, quartz, kaolin and eggshell, respectively, resulting composition CaO content of 56.78 %, which is similar with natural tooth. Sample preparation was carried out on temperature of 800 °C, 900 °C and 1000 °C. X-ray diffraction result showed that the structure is crystalline with trigonal crystal system for SiO{sub 2} (a=b=4.9134 Å and c=5.4051 Å) and CaH{sub 2}O{sub 2} (a=b=3.5925 Å and c=4.9082 Å). Based on the Scherrer’s equation showed the crystallite size of the highest peak (SiO{sub 2}) increase with increasing the temperature preparation. The highest hardness value (87 kg/mm{sup 2}) and match with the standards of dentin hardness. The surface structure was observed by using SEM also discussed.
Single-atom alloy catalysts: structural analysis, electronic properties and catalytic activities
The structure–property relationship of single-atom alloy catalysts is reviewed from the perspective of atomic structure analysis, electronic properties, and catalytic activities.
Multi-stacks of epitaxial GeSn self-assembled dots in Si: Structural analysis
We report on the growth and structural and morphologic characterization of stacked layers of self-assembled GeSn dots grown on Si (100) substrates by molecular beam epitaxy at low substrate temperature T = 350 °C. Samples consist of layers (from 1 up to 10) of Ge{sub 0.96}Sn{sub 0.04} self-assembled dots separated by Si spacer layers, 10 nm thick. Their structural analysis was performed based on transmission electron microscopy, atomic force microscopy, and Raman scattering. We found that up to 4 stacks of dots could be grown with good dot layer homogeneity, making the GeSn dots interesting candidates for optoelectronic device applications.
Differential evolution: Global search problem in LEED-IV surface structural analysis
The search process associated with the quantitative theory–experiment comparison in Low Energy Electron Diffraction surface structural analysis can be very time consuming, especially in the case of complex materials with many atoms in the unit cell. Global search algorithms need to be employed to locate the global minimum of the reliability factor in the multi-dimensional structural parameter space. In this study we investigate the use of the Differential Evolution algorithm in Low Energy Electron Diffraction structural analysis. Despite the simplicity of its mechanism the Differential Evolution algorithm presents an impressive performance when applied to ultra-thin films of BaTiO{sub 3}(001) in a theory–theory comparison. A scaling relation of N{sup (1.47} {sup ±} {sup 0.08)} was obtained, where N is the total number of parameters to be optimized. - Highlights: • We investigated the use of the Differential Evolution algorithm (DE) for the LEED search problem. • The DE method was applied to the optimization of the surface structure of the BaTiO{sub 3}(001) ultra-thin films. • A very favorable scaling relation of N{sup 1.47} was obtained, where N is the total number of parameters to be optimized.
Structural evolution of Ga-Ge-Te glasses by combined EXAFS and XPS analysis
The structural evolution of Ga{sub x}Ge{sub y}Te{sub 100−x−y} glasses in the vicinity of GeTe{sub 4}-GaTe{sub 3} pseudo-binary tie-line is determined with high-resolution X-ray photoelectron (XPS) and extended X-ray absorption fine structure (EXAFS) spectroscopies. The analysis of XPS data is complicated by similar electronegativity values for the constituent chemical elements, but then the interpretation is facilitated by information from complementary EXAFS analysis of the structure around each element independently. The results show 4/4/2 coordination for Ga/Ge/Te atoms and absence of Ga(Ge)-Ge(Ga) bonds or extended Te clusters in significant concentrations within the whole range of studied composition. The observed structural features correlate well with the measured basic physical properties of Ga-containing germanium telluride glasses.
First single crystal growth and structural analysis of superconducting layered bismuth oxyselenide; La(O,F)BiSe{sub 2}
Single crystals of La(O,F)BiSe{sub 2} were successfully grown for the first time by a CsCl flux method. Single crystal X-ray structural analysis clearly showed that La(O,F)BiSe{sub 2} crystallizes with space group P4/nmm (lattice parameters a=4.1408(2) Å, c=14.1096(6) Å). The structure is composed of alternating BiSe{sub 2} and La(O,F) layers. The bond distances and angles are similar to those of La(O,F)BiS{sub 2}. The bond valence sum calculation indicates the refined structure is slightly cation rich, suggesting the charge neutrality should be kept by modification of valence state of the cations. Magnetic susceptibility and resistivity measurements showed the compound is a superconductor with a transition temperature of 3.6 K, which is higher than that of as-grown La(O,F)BiS{sub 2}. - Graphical abstract: Single crystal La(O,F)BiSe{sub 2} has been prepared by a CsCl flux method. The structural analysis implies that La(O,F)BiSe{sub 2} is a potential superconductor having a higher T{sub c} under high pressure. - Highlights: • Single crystals of La(O,F)BiSe{sub 2} were grown by a CsCl flux method. • Crystal structure of La(O,F)BiSe{sub 2} was determined by single crystal X-ray analysis. • La(O,F)BiSe{sub 2} shows superconductivity with a transition temperature of 3.6 K. • Bonding nature and superconductivity of La(O,F)BiSe{sub 2} are discussed.
Finite Element Structural Analysis Evaluating New Retrieval Strategies in the Hanford Waste Tanks 1 - 19125
Several waste retrieval methods being considered for the Hanford underground single- and double-shell nuclear waste storage tanks would require changes to the equipment loads above the tanks or structural modifications to the tanks themselves. Detailed structural analysis has been used in the planning phase to ensure that the reinforced concrete tanks continue to meet structural design codes in the modified configuration of these waste retrieval options. The feasibility of installing new single and multiple large risers penetrating the tank dome was evaluated using this approach. This paper summarizes the structural analysis methods and design codes used to evaluate the introduction of new unreinforced penetrations in a single-shell tank dome. The anticipated equipment loads during current and future waste retrieval operations are evaluated to ensure the continued structural integrity of the tank under thermal, dead weight, and seismic loads. (authors)
Structural properties of ferroelectric heterostructures using coherent bragg rod analysis
Abstract not provided
Structural analysis of Gd 6 FeBi 2 from single-crystal X-ray diffraction methods and electronic structure calculations
The crystal structure of the gadolinium iron bismuthide Gd 6 FeBi 2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr 6 CoAl 2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe 2 P (Pearson code hP 9, Wyckoff sequence g f d a ). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound ( ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5 d electrons. The electronic structure analysis suggests strong Gd 5 d –Fe 3 d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.
Permethylation as a strategy for high–molecular–weight polysaccharide structure analysis by nuclear magnetic resonance—Case study of Xylella fastidiosa extracellular polysaccharide
Current practices for structural analysis of extremely large-molecular-weight polysaccharides via solution-state nuclear magnetic resonance (NMR) spectroscopy incorporate partial depolymerization protocols that enable polysaccharide solubilization in suitable solvents. Non-specific depolymerization techniques utilized for glycosidic bond cleavage, such as chemical degradation or ultrasonication, potentially generate structural fragments that can complicate complete and accurate characterization of polysaccharide structures. Utilization of appropriate enzymes for polysaccharide degradation, on the other hand, requires prior structural knowledge and optimal enzyme activity conditions that are not available to an analyst working with novel or unknown compounds. Herein, we describe an application of a permethylation strategy that allows the complete dissolution of intact polysaccharides for NMR structural characterization. This approach is utilized for NMR analysis of Xylella fastidiosa extracellular polysaccharide (EPS), which is essential for the virulence of the plant pathogen that affects multiple commercial crops and is responsible for multibillion dollar losses each year.