Materials Literature
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We optimize Hockney and Eastwood's particle-particle particle-mesh algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in three-dimensional periodic charged systems. To this end we construct an optimal influence function that minimizes the root-mean-square (rms) errors of the energi…
Crystal cryocooling has been used in X-ray protein crystallography to mitigate radiation damage during diffraction data collection. However, cryocooling typically increases crystal mosaicity and often requires a time-consuming search for cryoprotectants. A recently developed high-pressure cryocooling method reduces cr…
Thermal conductivity degradation of three semi-metallic ceramics: titanium carbide, zirconium carbide and titanium nitride, and a covalent compound: 6H silicon carbide, induced by irradiation with energetic heavy ions at room temperature, is studied and quantified. Irradiations by 25.8 MeV krypton ions at 10 16 and 6…
A method for direct assignment of the absolute configuration of molecules and the absolute structures of polar crystals, independent to that of Bijvoet, is described. The method correlates between the two-dimensional packing arrangement of specific faces, that delineate crystals during their growth and dissolution, wi…
The mechanisms of molecular recognition of phosphoenolpyruvate (PEP) and oxaloacetate (OAA) by cytosolic phosphoenolpyruvate carboxykinase (cPEPCK) were investigated by the systematic evaluation of a variety of PEP and OAA analogues as potential reversible inhibitors of the enzyme against PEP. The molecules that inhib…
In the present study we aimed to explore a correlation between the microstructural properties of the lyotropic reverse hexagonal phase (HII) of the GMO/tricaprylin/phosphatidylcholine/water system and its mesoscopic structure. The mesoscopic organization of discontinuous and anisotropic domains was examined, in the na…
Abstract There are many advantages to using a microwave as a source of heat in hydrothermal reactions. Because it is a quick and homogeneous way to crystallize ceramic powders, it was used in this work for the production of antiferroelectric sodium niobate (NaNbO 3 ) in a cubic‐like form and its intermediary phase, di…
In this paper, BPO 4 - x SiO 2 ( x: SiO 2 /BPO 4 molar ratio, 0−70%) and BPO 4 - x Al 2 O 3 ( x: Al 2 O 3 /BPO 4 molar ratio, 0−20%) powder samples were prepared by the Pechini-type sol−gel (PSG) process using glycerol and poly(ethylene glycol) as additives. The structure and optical properties of the resulting sample…
The polymorphic behavior of carbon in consideration of surface stress contributions to the internal pressure of nanocrystals is investigated through nanothermodynamics. It was found that nanodiamond is more stable than nanographite when the crystal size approaches the deep nanoscale. With theoretical and experimental…
Diastereoselective synthesis and characterization of chiral unsymmetrical tris-spirocyclic cyclotriphosphazenes based on chiral 1,1'-bi-2-naphthol (BINOL) are reported. Specifically, the chiral compounds (-)N(3)P(3)[1,1'-O(2)(C(10)H(6))(2)](O-2,2'C(6)H(4)-C(6)H(4)O)Cl(2) [(-)-4] and (-)N(3)P(3)[1,1'-O(2)(C(10)H(6))(2)…
The dislocation density tensor can be employed to 'localize' the dislocation core. We present a method for obtaining experimentally the dislocation core location and size from high resolution transmission electron microscopy observations using geometrical phase analysis. Experimental results are then compared with the…
High Resolution Image Download MS PowerPoint Slide High photoactivator concentration nanosheets Eu 0.56 Ta 2 O 7 have been prepared by the soft chemical exfoliation reaction of the layered perovskite Li 2 - x H x Eu 0.56 Ta 2 O 7 with a tetrabutylammonium hydroxide aqueous solution. In-plane X-ray diffraction and TEM…
In the present study, novel copper-incorporated MCM-41-type high-surface-area mesoporous materials were synthesized following a direct hydrothermal synthesis method and also by the impregnation of copper into the mesopores of the pre-synthesized MCM-41 structure. XRD results indicated the formation of a CuO phase with…
Novel porous nanocomposites with uniquely interconnected silsesquioxane (SSQ)−organic networks were synthesized within high internal phase emulsions (HIPE). These nanocomposite polyHIPE, with densities of around 0.13 g/cm 3, were synthesized from 2-ethylhexyl acrylate (EHA), divinylbenzene (DVB, organic cross-linker),…
The solution of crystal structures from powder data using direct methods can be very difficult if the quality of the diffraction pattern is low and if no heavy atoms are present in the molecule. On the contrary, the use of direct-space methods does not require good quality diffraction data, but if a molecular model is…
First principles electronic structure and transport calculations are used to demonstrate the impact of the electric polarization on electron and spin transport in Fe∕BaTiO3∕Fe multiferroic tunnel junctions (MFTJs). We find that the polarization of BaTiO3 reduces the tunneling conductance, as compared to a nonpolarized…
We investigate the light extraction efficiency of a GaN light-emitting diode (LED) by using liquid-phase-deposited ZnO rods at near-room temperature. Zinc nitrate and hexamethylenetetramine were used as the deposition precursors. Compared with the conventional GaN LED, the optical power output of the GaN LED with crys…
Understanding the potential and electric field distribution in the insulation system of a transformer during transients is vital to its construction. Therefore, we have developed a method for electric field analysis inside a power transformer. The method consists of the following steps. (1) A lumped parameter equivale…
The extreme absorption cross section of natural gadolinium has so far precluded routine neutron diffraction work on its alloys and compounds. However, it is shown here that an easily constructed flat-plate sample holder with silicon single-crystal windows can be used to place a thin layer of material in a neutron beam…
Abstract Investigation of the coordination behavior of 2,6‐bis(3‐pyrazolyl)pyridine–bis(thiocyanato)iron(II) towards bridging ligands led to the discovery of a novel dinuclear complex showing spin‐crossover. Chemical and structural characterization and a first report of physical properties are presented.(© Wiley‐VCH V…