Synchrotron X-ray and molecular dynamics studies of CaYAlO4: the role of heterovalent solutes in K2NiF4-type solid solutions

2000 ◽  
Vol 338 (1-2) ◽  
pp. 166-169 ◽  
Author(s):  
Y Matsushima ◽  
N Ishizawa ◽  
N Kodama
Keyword(s):  
Molecular Dynamics ◽  
Solid Solutions ◽  
X Ray

scholarly journals Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O,

2009 ◽  
Vol 87 (7) ◽  
pp. 818-823 ◽  
Author(s):  
Michael Bühl
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional ◽  
State Density ◽  
Functional Study ◽  
X Ray ◽  
X Ray Crystallography ◽  
Coordinated Water ◽  
Density Functional Computations

Periodic density functional computations have been performed for solid [UO2F4(H2O)][NMe4]2·2H2O at the BLYP level. A model with disordered fluoro and aquo ligands in the uranyl anion is significantly lower in energy than one with a symmetrical assignment of these sites, which was favored in the original X-ray crystallography study. According to optimized energies and Car–Parrinello molecular dynamics (CPMD) simulations, the [UO2F4(H2O)]2− ion in the solid is stable with respect to loss of the coordinated water molecule. In contrast, CPMD simulations had found this ligand to be unbound in aqueous solution. The role of the counterions in stabilizing the higher coordination number in the crystal is discussed.

Role of Oxidation State of Vanadium in Vanadium Oxide-Hematite Nanoparticles

2013 ◽  
Vol 1494 ◽  
pp. 185-190
Author(s):  
Monica Sorescu ◽  
Tianhong Xu ◽  
Collin Wade
Keyword(s):  
Solid Solutions ◽  
Single Phase ◽  
Milling Process ◽  
X Ray ◽  
Grain Sizes ◽  
Intermediate Phases ◽  
Transformation Pathway ◽  
Important Intermediate ◽  
Mechanochemical Milling

ABSTRACTSingle phase, a FeVO4 triclinic crystalline structure was successfully synthesized by annealing the mechanochemically milled xV2O5·(1-x)α-Fe2O3 composites (x = 0.5) at 550 °C for 1 h. X-ray powder diffraction (XRD) and Mössbauer spectroscopy were combined for a detailed study of the assisting role of the mechanochemical milling process. Mechanochemical milling homogeneously mixed the starting materials of α-Fe2O3 and V2O5 and substantially decreased their average grain sizes. The partially V5+-substituted α-Fe2O3 phase and Fe3+-substituted V2O5 could be the important intermediate phases in the production of FeVO4 single phase. In addition, xV2O3·(1-x)α-Fe2O3 (x = 0.1, 0.3, 0.5, and 0.7) solid solutions were successfully synthesized by mechanochemical activation of V2O3 and α-Fe2O3 mixtures. Complete solid solutions exist after 12 h ball-milling time for all studied x values. The synthesized xV2O3·(1-x)α-Fe2O3 solid solutions with x = 0.5 and 0.7 were mainly paramagnetic at room temperature. The study demonstrates that the transformation pathway is related to the valence state of the metallic specie of the oxide used in connection with hematite.

Digital x-ray mapping of nanometer-size supported bimetallic catalysts

1988 ◽  
Vol 46 ◽  
pp. 530-531
Author(s):  
L. T. Germinario
Keyword(s):  
Background Radiation ◽  
Metal Cluster ◽  
Single Element ◽  
Beam Diameter ◽  
X Rays ◽  
X Ray ◽  
Major Interest ◽  
Induced Changes

Understanding the role of metal cluster composition in determining catalytic selectivity and activity is of major interest in heterogeneous catalysis. The electron microscope is well established as a powerful tool for ultrastructural and compositional characterization of support and catalyst. Because the spatial resolution of x-ray microanalysis is defined by the smallest beam diameter into which the required number of electrons can be focused, the dedicated STEM with FEG is the instrument of choice. The main sources of errors in energy dispersive x-ray analysis (EDS) are: (1) beam-induced changes in specimen composition, (2) specimen drift, (3) instrumental factors which produce background radiation, and (4) basic statistical limitations which result in the detection of a finite number of x-ray photons. Digital beam techniques have been described for supported single-element metal clusters with spatial resolutions of about 10 nm. However, the detection of spurious characteristic x-rays away from catalyst particles produced images requiring several image processing steps.

The role of silicon in forages: A quantitative X-Ray study

1987 ◽  
Vol 45 ◽  
pp. 416-417
Author(s):  
Janet H. Woodward ◽  
D. E. Akin
Keyword(s):  
Sodium Acetate ◽  
Dry Matter ◽  
Acetate Buffer ◽  
Plant Tissues ◽  
Sodium Acetate Buffer ◽  
X Ray ◽  
Dry Matter Digestibility ◽  
Percent Composition

Silicon (Si) is distributed throughout plant tissues, but its role in forages has not been clarified. Although Si has been suggested as an antiquality factor which limits the digestibility of structural carbohydrates, other research indicates that its presence in plants does not affect digestibility. We employed x-ray microanalysis to evaluate Si as an antiquality factor at specific sites of two cultivars of bermuda grass (Cynodon dactvlon (L.) Pers.). “Coastal” and “Tifton-78” were chosen for this study because previous work in our lab has shown that, although these two grasses are similar ultrastructurally, they differ in in vitro dry matter digestibility and in percent composition of Si.Two millimeter leaf sections of Tifton-7 8 (Tift-7 8) and Coastal (CBG) were incubated for 72 hr in 2.5% (w/v) cellulase in 0.05 M sodium acetate buffer, pH 5.0. For controls, sections were incubated in the sodium acetate buffer or were not treated.

Pathophysiological function of the mitochondria as a calcium reservoir: Quantitative x-ray microanalysis

1990 ◽  
Vol 48 (2) ◽  
pp. 164-165
Author(s):  
K. Teraoka ◽  
N. Kaneko ◽  
Y. Horikawa ◽  
T. Uchida ◽  
R. Matsuda ◽  
...  
Keyword(s):  
Bolus Injection ◽  
Contact Method ◽  
X Ray

The aim of this study was to elucidate the role of the mitochondria as a store of calcium(Ca) under the condition of pathophysiological Ca overload induced by a rise in extracellular Ca concentration and the administration of isoproterenol.Eight rats were employed, and hearts were perfused as in the Langendorff method with Krebs-Henseleit solution gassed with 95% O2 and 5% CO2. Tow specimens were perfused with 2mM Ca for 30 min, and 2 were perfused with 5.5 mM Ca for 20 min. 4 specimens were perfused with 2 mM Ca for 5 min, and of these 4, 2 were infused with 10-7 mM/kg/min. isoproterenol for 5 min, and 2 were given a bolus injection of 3 x 10-7 mM isoproterenol. After rapid-cryofixation by the metal-mirror contact method with a Reichert-Jung KF80/MM80, and cryosectioning at -160 to -180° C with a Reichert-Jung Ultracut Fc-4E, ultrathin specimens (100nm) were free-ze-dreid for several hours at 10-5 Torr in the JEOL FD 7000, and mitochondrial Ca was determined by quantitative x-ray micranalysis (JEOL 1200EX, LINK AN 10000S).

Ionic homeostasis and subcellular element compartmentation

1990 ◽  
Vol 48 (2) ◽  
pp. 150-151
Author(s):  
Ann LeFurgey ◽  
Peter Ingram ◽  
J.J. Blum ◽  
M.C. Carney ◽  
L.A. Hawkey ◽  
...  
Keyword(s):  
Leishmania Major ◽  
Ionic Homeostasis ◽  
X Ray ◽  
Functional Studies ◽  
Cell Compartments ◽  
X Ray Imaging ◽  
Resolution Electron ◽  
Multiple Cell ◽  
Role Of Zn

Subcellular compartments commonly identified and analyzed by high resolution electron probe x-ray microanalysis (EPXMA) include mitochondria, cytoplasm and endoplasmic or sarcoplasmic reticulum. These organelles and cell regions are of primary importance in regulation of cell ionic homeostasis. Correlative structural-functional studies, based on the static probe method of EPXMA combined with biochemical and electrophysiological techniques, have focused on the role of these organelles, for example, in maintaining cell calcium homeostasis or in control of excitation-contraction coupling. New methods of real time quantitative x-ray imaging permit simultaneous examination of multiple cell compartments, especially those areas for which both membrane transport properties and element content are less well defined, e.g. nuclei including euchromatin and heterochromatin, lysosomes, mucous granules, storage vacuoles, microvilli. Investigations currently in progress have examined the role of Zn-containing polyphosphate vacuoles in the metabolism of Leishmania major, the distribution of Na, K, S and other elements during anoxia in kidney cell nuclel and lysosomes; the content and distribution of S and Ca in mucous granules of cystic fibrosis (CF) nasal epithelia; the uptake of cationic probes by mltochondria in cultured heart ceils; and the junctional sarcoplasmic retlculum (JSR) in frog skeletal muscle.

Sign in / Sign up

Export Citation Format

Share Document