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Final Structure (final + structure)
Selected AbstractsStudy of the Defects in Sintered SnO2 by High-Resolution Transmission Electron Microscopy and CathodoluminescenceEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 11 2007David Maestre Abstract The defect structure of sintered SnO2 was investigated by high-resolution transmission electron microscopy (HRTEM), cathodoluminescence (CL), and electrical measurements. HRTEM shows the presence of the SnO phase in the sintered samples as well as twinning, stacking faults, and disordered intergrowths. The sintered samples annealed under an oxygen atmosphere show changes in the defect structure and in the CL spectra. In particular, the intensity of a CL band at 1.94 eV, related to oxygen vacancies, decreased as the electrical resistivity increased. The results are discussed by considering the presence of stoichiometric defects such as oxygen vacancies and Sn interstitials in the final structure and their evolution during the annealing process under an oxygen atmosphere. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007) [source] Formation of Nickel Oxide Nanotubes with Uniform Wall Thickness by Low-Temperature Thermal Oxidation Through Understanding the Limiting Effect of Vacancy Diffusion and the Kirkendall PhenomenonADVANCED FUNCTIONAL MATERIALS, Issue 19 2010Yi Ren Abstract In this work, the step-wise oxidation mechanism of nickel (Ni) nanowires is elucidated. Rapid vacancy diffusion plays a significant role at low temperatures in forming heterostructures of nickel oxide (NiO) nanotubes with Ni nanowires. Subsequent investigations of Ni nanowire oxidation at higher temperatures and faster temperature ramp rates show that it is difficult to bypass this rapid vacancy diffusion stage, which affects the formation of the final structure. Therefore, it is unlikely to form solid NiO nanowires or NiO nanotubes with uniform wall thickness through the conventional annealing/oxidation process of Ni nanowires. Instead, a step-wise oxidation process by combining low temperature oxidation with a chemical etching step is utilized to produce for the first time NiO nanotubes with uniform wall thickness from Ni nanowires. [source] Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical studyINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2006Fernando Mendizabal Abstract Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)2], [(AuNH(CH3)2Cl)2], [{Au2(,-SH)(PH2O)(PH2OH)}2], [(CuNH3Cl)2], and [{Cu(NH3)Cl}4] at the Hartree,Fock (HF) and second-order Møller,Plesset (MP2) levels. The two interactions are found to be comparable and prevailing in the final structure. It is determined that the aurophilic contact has a same magnitude that the hydrogen bonding, and is stronger than the cuprophilic interaction. The presence of hydrogen bond directs the growth of the crystal. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source] The continuous cooling transformation (CCT) as a flexible tool to investigate polymer crystallization under processing conditionsADVANCES IN POLYMER TECHNOLOGY, Issue 2 2009V. Brucato Abstract An experimental route for investigating polymer crystallization over a wide range of cooling rates (from 0.01 to 1000°C/s) and pressures (from 0.1 to 40 MPa) is illustrated, using a method that recalls the approach adopted in metallurgy for studying structure development in metals. Two types of experimental setup were used, namely an apparatus for fast cooling of thin films (100,200 ,m thick) at various cooling rates under atmospheric pressure and a device (based on a on-purpose modified injection molding machine) for quenching massive samples (about 1,2 cm3) under hydrostatic pressure fields. In both cases, ex situ characterization experiments were carried out to probe the resulting structure, using techniques such as density measurements and wide-angle x-ray diffraction (WAXD) patterns. The cooling mechanism and temperature distribution across the sample thickness were analyzed. Results show that the final structure is determined only by the imposed thermal history and pressure. Experimental results for isotactic polypropylene (iPP), poly(ethylene terephthalate) (PET), polyamide 6 (PA6), and syndiotactic polystyrene (sPS) are reported, showing the reliability of this experimental approach to assess not only quantitative information but also a qualitative description of the crystallization behavior of different classes of semicrystalline polymers. The present study gives an opportunity to evaluate how the combined effect of the cooling rate and pressure influences the crystallization kinetics for various classes of polymer of commercial interest. An increase in the cooling rate translates into a decrease in crystallinity and density, which both experience a sudden drop around the specific "crystallizability" (or "critical cooling rate") of the material examined. The exception is sPS where competition among the various crystalline modifications determines a minimum in the plot of density vs. cooling rate. As for the effect of pressure, iPP exhibits a "negative dependence" of crystallization kinetics upon pressure, with a decrease of density and degree of crystallinity with increasing pressure, owing to kinetic constraints. PA6 and PET, on the other hand, due to thermodynamic factors resulting in an increase in Tm with pressure, exhibits a "positive dependence" of crystallization kinetics upon pressure. Finally, recent original results concerning sPS have shown that the minimum in the density vs. cooling rate curve shifts toward larger cooling rates upon increasing pressure. © 2009 Wiley Periodicals, Inc. Adv Polym Techn 28:86,119, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/adv.20151 [source] Quantum chemical geometry optimizations in proteins using crystallographic raw dataJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2002Ulf Ryde Abstract A method is developed for the combination of quantum chemical geometry optimizations and crystallographic structure refinement. The method is implemented by integrating the quantum chemical software Turbomole with the crystallographic software Crystallography and NMR System (CNS), using three small procedures transferring information between the two programs. The program (COMQUM-X)is used to study the binding of the inhibitor N -methylmesoporphyrin to ferrochelatase, and we show that the method behaves properly and leads to an improvement of the structure of the inhibitor. It allows us to directly quantify in energy terms how much the protein distort the structure of the bound inhibitor compared to the optimum vacuum structure (4,6 kJ/mol). The approach improves the standard combined quantum chemical and molecular mechanics (QC/MM) approach by guaranteeing that the final structure is in accordance with experimental data (the reflections) and avoiding the risk of propagating errors in the crystal coordinates. The program can also be seen as an improvement of standard crystallographic refinement, providing an accurate empirical potential function for any group of interest. The results can be directly interpreted in standard crystallographic terms (e.g., R factors or electron density maps). The method can be used to interpret crystal structures (e.g., the protonation status of metal-bound water molecules) and even to locally improve them. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1058,1070, 2002 [source] Dwarf elliptical galaxies: structure, star formation and colour,magnitude diagramsMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 1 2001Giovanni Carraro The aim of this paper is to cast light on the formation and evolution of elliptical galaxies by means of N -body hydrodynamical simulations that include star formation, feedback and chemical evolution. Particular attention is paid to the case of dwarf spheroidals of the Local Group which, thanks to their proximity and modern ground-based and space instrumentation, can be resolved into single stars so that independent determinations of their age and star formation history can be derived. Indeed, the analysis of the colour,magnitude diagram of their stellar content allows us to infer the past history of star formation and chemical enrichment, thus setting important constraints on galactic models. Dwarf galaxies are known to exhibit complicated histories of star formation ranging from a single very old episode to a series of bursts over most of the Hubble time. By understanding the physical process driving star formation in these objects, we might be able to infer the mechanism governing star formation in more massive elliptical galaxies. Given these premises, we start from virialized haloes of dark matter, and follow the infall of gas into the potential wells and the formation of stars. We find that in objects of the same total mass, different star formation histories are possible, if the collapse phase started at different initial densities. We predict the final structure of dwarf spheroidal galaxies, their kinematics, their large-scale distribution of gas and stars, and their detailed histories of the star formation and metal enrichment. Using a population synthesis technique, star formation and metal enrichment rates are then adopted to generate the present colour,magnitude diagrams of the stellar populations hosted by dwarf spheroidal galaxies. The simulations are made assuming the redshift of galaxy formation and varying the cosmological parameters H0 and q0. The resulting colour,magnitude diagrams are then compared with the observational ones for some dwarf spheroidals of the Local Group. [source] Crystallization and preliminary crystallographic analysis of fragaceatoxin C, a pore-forming toxin from the sea anemone Actinia fragaceaACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 4 2009A. E. Mechaly Sea anemones produce water-soluble toxins that have the ability to interact with cell membranes and form pores within them. The mechanism of pore formation is based on an initial binding step followed by oligomerization and membrane insertion. Although the final structure of the pore remains unclear, biochemical studies indicate that it consists of a tetramer with a functional radius of ,1.1,nm. Since four monomers seem to be insufficient to build a pore of this size, the currently accepted model suggests that lipids might also participate in its structure. In this work, the crystallization and preliminary crystallographic analysis of two crystal forms of fragaceatoxin C (FraC), a newly characterized actinoporin from Actinia fragacea, are described. The crystals diffracted up to 1.8,Å resolution and the preliminary molecular-replacement solution supports an oligomeric structure of about 120,Å in diameter. [source] Anisotropic Particle Synthesis Inside Droplet Templates on Superhydrophobic SurfacesMACROMOLECULAR RAPID COMMUNICATIONS, Issue 2 2010Vinayak Rastogi Abstract We demonstrate how droplet templates dispensed on superhydrophobic substrates can be used to fabricate both shape-anisotropic ("doughnut") and composition-anisotropic ("patchy magnetic") supraparticles. The macroscopic shape of the closely-packed particle assemblies is guided by the droplet meniscus. Aqueous droplets of monodisperse microsphere suspensions dispensed on the substrates initially acquire near-spherical shape due to a high contact angle. During the solvent evaporation, however, silica suspension droplets undergo shape transitions (concaving) guiding the structure of the final assemblies into doughnut supraparticles. Composition anisotropy is achieved by drying a droplet containing a mixed suspension of latex and magnetic nanoparticles, while exposing it to magnetic field gradients. Depending on the pattern of the magnetic fields, the magnetic nanoparticles segregate into single, bilateral, or trilateral, patched spherical supraparticles. The physical effects leading to the development of anisotropy are discussed. Unlike the conventional wet self-assembly (WSA) methods where the final structures need to be extracted from the liquid environment, this efficient one-step procedure produces ready to use "dry" supraparticles. [source] | |||||||||||||