Materials Literature
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Using first-principles density-functional theory, we calculate the bond strengths between the 12 nearest neighbors in delta plutonium for both pure Pu and a Pu-3.7 at. % Ga alloy. Our results for pure Pu reveal a structure with the monoclinic space group Cm rather than face-centered cubic Fm3m, showing that the anomal…
We have comparatively investigated the photophysics of a series of bis-metal doubly N-confused hexaphyrins(1.1.1.1.1.1) using time-resolved fluorescence, femtosecond transient absorption, two-photon absorption measurements, and geometry-optimized ab initio calculations. Bis-Zn(II) and free-base doubly N-confused hexap…
We report that the rheological transition in a thin lubrication film of dodecane from bulk to high viscosity states as the thickness is decreased is the result of a novel structural transition. Using nonequilibrium molecular dynamics simulations we find that the initial increase in viscosity as the film thins is due t…
Nano‐powders of BaTiO 3 , SrTiO 3 , Ba 0.6 Sr 0.4 TiO 3 (BST64), and a mixture of the composition (BaTiO 3 ) 0.6 (SrTiO 3 ) 04 with particle sizes in the range of 60–80 nm were consolidated by spark plasma sintering (SPS). An experimental procedure is outlined that allows the determination of a “kinetic window,” defin…
Software developed in house in combination with a recently developed method of MALDI-TOF MS enable not only the elucidation of individual chain structures of poly(lactide-co-glycolide), a polymer used extensively in the medical sector, but a full characterization of this copolymer including even its chemical compositi…
A process for transferring carbon nanotube (CNT) arrays from a silicon wafer to an alumina substrate coated with Ag paste is proposed. A current density of up to 325 mA cm −2 at an electric field of 2.4 V µm −1 was achieved. The influence of the patterned size and the length of carbon nanotubes on the field emission p…
Fe 3 O 4 /CdSe/ZnS magnetic fluorescent bifunctional nanocomposites were obtained by depositing heterogeneous semiconductor on magnetic nanoparticles. The structure and properties of the Fe 3 O 4 /CdSe/ZnS nanocomposites were fully characterized by TEM, XPS, XRD, SQUID and PL. The results indicate that the Fe 3 O 4 /C…
In the manufacture of energetic materials including RDX, HMX, CL-20, it is a challenge to obtain the targeted size distribution. Generally blending is costly and regrinding of the crystals increases the defect densities to give rise to increased sensitivity. The ability to predict apriori the size distribution of vari…
The dissociation mechanism of a water molecule at an oxygen vacancy on the MgO(100) surface was studied by using the embedded cluster method at the DFT/B3 LYP level, while the energetic information was refined by using the IMOMO method at the CCSD level. We found that a water molecule initially adsorbs on one of the m…
Structural properties of the acidic proline rich protein PRP-1 of salivary origin in bulk solution and adsorbed onto a negatively charged surface have been studied by Monte Carlo simulations. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has…
Ordered arrays of high aspect ratio (>10:1) ferroelectric Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) tube structures were fabricated by vacuum infiltration of macroporous silicon (Si) templates. Improved phase purity was achieved when PZT microtubes were pyrolyzed at 300°C and partially released from the Si template to prevent…
Low-temperature studies of the absorption, photoluminescence, photodiffusion and photoconductivity spectra of Sn 2 P 2 S 6 crystals were carried out in the wide spectral range 0.8–3.5 eV. The position of defect energy levels relative to the crystal energy bands has been determined. It was shown that the photoionizatio…
The stress corrosion cracking (SCC) of the austenitic stainless steels of types 304, 310 and 316 was investigated as a function of test temperature in boiling saturated magnesium chloride solution (MgCl2) using a constant load method. Both of types 304 and 316 exhibited similar corrosion elongation curves, while the c…
We present an efficient gas-phase route to decorate both single-walled and multiwalled carbon nanotubes with nanoparticles based on electrostatic force directed assembly. We show that, in addition to an intrinsic nanoparticle size selection, the packing density and the final size distribution of nanoparticles docking…
We successfully controlled the crystal structure of calcium carbonate films grown on a 260 °C-baked chitosan using a single chemical species of poly(acrylic acid) (PAA) as a soluble agent. The planar morphology of the calcium carbonate films was basically ascribed to the guided growth by PAA molecules anchored to chit…
A series of poly(fluorene)s (PFs) containing different generations of poly(benzyl ether) dendritic wedges with oxadiazole (OXD) peripheral functional groups, including copolymers bearing carbazole (CAZ) pendent groups, were synthesized. The dendritic side-chain polymers possessed excellent solubility in common solvent…
Four different hierarchical ZnO nanostructures, including nanosleeve-fishes, radial nanowire arrays, nanocombs and nanoflowers, have been successfully fabricated through thermal chemical vapour deposition by adjusting the source temperature and the gas flow rate. Field emission measurements of these nanostructures sho…
Novel silicon carbide nanostructures, beaded nanochains, are prepared from the carbothermal reduction of a carbonaceous silica xerogel with cetyltrimethylammonium bromide and lanthanum nitrate as additives. The nanochains consist of a stem with a diameter of about 50 nm and uniform beads with diameters of 100–200 nm.…
Zusammenspiel von Experiment und Theorie. Eine Kombination von Massenspektrometrie und Dichtefunktionalrechnungen belegt, dass [V4O10]+ als erstes mehrkerniges Übergangsmetalloxid in der Lage ist, Methan schon bei Raumtemperatur zu aktivieren (siehe Abbildung). Das [V4O10]+-Kation kann als prototypisches Beispiel für…
Magnesium and its alloys have shown a great potential in effective hydrogen storage due to their advantages of high volumetric/gravimetric hydrogen storage capacity and low cost. However, the use of these materials in fuel cells for automotive applications at the present time is limited by high hydrogenation temperatu…