3D MR imaging of dental cavities-an in vitro study

A 3D spin-echo (3D SE) pulse sequence was used on a 4.7 T research MRI system to produce images of extracted human first molar tooth placed in CuSO4 water solution. The maximal resolution achieved was 35 x 63 x 300 microm3 in read and two phase directions, respectively. The high-intensity signal from water in solution together with the lack of signal from mineralized tooth tissue produce very good contrast allowing to visualize topography of outer and inner surfaces of the tooth. The 3D MR data were median filtered, binarized and then divided into separate segments corresponding to the inner tooth cavities and the hard tooth tissue. The topography of the root canals was visualized and the canals volume was calculated. The presented technique may be used for quantitative analysis of the root canal cavities shape and volume. The results of such an analysis may be applied for estimation of the quality of the impressional mapping methods in restorative dentistry or as an alternative non-impressional 3D mapping method.     

Stereoselectivity and kinetics of [4 + 2] cycloaddition reaction of cyclopentadiene to para‐substituted E‐2‐arylnitroethenes

In spite of diversified electrophilicity of E‐2‐arylnitroethenes, their [4 + 2] cycloaddition reactions with cyclopentadiene leads to the corresponding 6‐endo‐aryl‐5‐exo‐nitronorbornenes and 6‐exo‐aryl‐5‐endo‐nitronorbornenes as the only reaction products. Stereoselectivity, substituent and solvent effects, and activation parameters, suggest that these reactions occur via a synchronous concerted mechanism on both competing pathways. The experimental results obtained are consistent with the data from B3LYP/6‐31G(d) calculations. Due to high electrophilicity of E‐2‐arylnitroethenes, the reactions studied should be considered as polar [4 + 2] cycloadditions. Copyright © 2011 John Wiley & Sons, Ltd.     

Dynamic rotational characteristics of actinides on empirical approach

In the paper calculation of the moments of inertia for nuclei from the region 87 ≤ Z ≤ 100 and 130 ≤ N ≤ 156 was made in dependence on the angular momentum of their rotational states. The experimental values of the moments of inertia were calculated for rotational energy of the classic rotor in its quantum form, with the use of a simple formula. The moment of inertia term appearing in the formula was treated as a variable. The calculations were carried out on the basis of experimental data for the energies of the rotational levels for 51 bands built on ground states for even-even nuclei and for nuclei with odd mass number A. In addition, 30 rotational bands built on excited states were also analysed in the investigated region in case of even-even nuclei. For many bands and nuclei the considered dependence of the moment of inertia on angular momentum has been found in the analytical form by fitting polynomials to the experimental data. It turned out that obtained results for the moments of inertia made it possible to describe the energies of rotational levels with a relative deviation not greater or only slightly greater than 1%. In general, in the case of 12 bands of ground level the maximum relative deviation of obtained level energies is smaller than 1%.      

Probing the zero-field splitting in the ordered N@C60 in buckycatcher C60H28 studied by EPR spectroscopy

The electronic structure of the endohedral fullerene ¹⁴N@C₆₀ spatially ordered in the crystal state by its supramolecular assembly with a buckycatcher C₆₀H₂₈ was investigated by X-band electron paramagnetic resonance (EPR) spectroscopy. The zero-field splitting (ZFS) found in the complex is significantly enhanced in comparison to the earlier reported data for the analogous systems. The large ZFS, presumably induced by the molecular order in the supramolecular complex makes it an attractive material for the future quantum control and coherence studies.     

Highly hydrated poly(allylamine)/silica magnetic resin

The creation of multifunctional nanomaterials by combining organic and inorganic components is a growing trend in nanoscience. The unique size-dependent properties of magnetic nanoparticles (MNPs) make them amenable to numerous applications such as carriers of expensive biological catalysts, in magnetically assisted chemical separation of heavy metals and radionuclides from contaminated water sources. The separation of minor actinides from high-level radionuclide waste requires a sorbent stable in acidic pH, with ease of surface functionalization, and a high capacity for binding the molecules of interest. For the described experiments, the MNPs with 50 nm average size were used (size distribution from 20 to 100 nm and an iron content of 80–90 w/w%). The MNPs that have been double coated with an initial silica coating for protection against iron solubilization and oxidation in nitric acid solution (pH 1) and a second silica/polymer composite coating incorporating partially imbedded poly(allylamine) (PA). The final product is magnetic, highly swelling, containing >95% water, with >0.5 mmol amines g^?1 available for functionalization. The amine groups of the magnetic resin were functionalized with the chelating molecules diethylenetriaminepentaacetic acid (DTPA) and N,N-dimethyl-3-oxa-glutaramic acid (DMOGA) for separation of minor actinides from used nuclear fuel.     

Surface-enhanced Raman scattering (SERS) activity of Ag, Au and Cu nanoclusters on TiO2-nanotubes/Ti substrate

Tubular arrays of TiO₂ nanotubes (ranging in diameter from 40 to 110 nm) on a Ti substrate were used as a support for Ag, Au or Cu deposits obtained by the sputter deposition technique, where the amount of metal varied from 0.01 to 0.2 mg/cm². Those composite supports were intended for surface-enhanced Raman scattering (SERS) investigations. Composite samples were studied with the aid of scanning electron microscopy (SEM) and Auger electron spectroscopy (AES) to reveal their characteristic morphological and chemical features. Raman spectra of pyridine (as a probe molecule) were measured at different cathodic potentials ranging from −0.2 down to −1.2 V after the pyridine had been adsorbed on the metal-covered TiO₂ nanotube/Ti substrates. In addition, SERS spectra on a bulk standard activated Ag, Au and Cu substrates were also measured. The SERS activity of the composite samples was strongly dependent on the amount of metal deposit, e.g. at and above 0.06 mg Ag/cm², the intensity of SERS signal was even higher than that for the Ag reference substrate. The high activity of these composites is mainly a result of their specific morphology. The high SERS sensitivity on the surface morphology of the substrate made it possible to monitor very small temporal changes in the Ag metal clusters. This rearrangement was not detectable with microscopic (SEM) or microanalytical (AES) methods. The SERS activity of Au or Cu clusters was distinctly lower than those of Ag. The spectral differences exhibited by the three kinds of composites as compared to the reference metal samples are discussed.     

The influence of the oxygen exposure on the thermal faceting of W[1 1 1] tip

The oxygen induced faceting of the macroscopic W[1 1 1] tip has been studied for oxygen exposures in the range 0.5-31 L and annealing temperatures 800-1800 K using the field ion microscopy (FIM) technique. After annealing at temperatures lower than 800 K, higher than 1850 K or for exposures lower than 0.5 L faceting was not observed. For exposures 0.5-1.9 L and annealing temperatures 800-1600 K well developed {1 1 2} facets with sharp edges formed. For exposures higher than 2.0 L edges of the {1 1 2} facets were broadening and disappearing, what has been attributed to the formation of three-dimensional tungsten oxides. The oxides could be easily removed by annealing the tip at 1700 K, what leads to formation of sharp facet edges. On the basis of these results a modified procedure of the ultrasharp tip fabrication has been proposed.     

On numerical realizability of thermal convection

Astounded at the regularity of convective structures observed in simulations of mesoscale flow past realistic topography, we investigate the computational aspects of a classical problem of flow over a heated plane. We find that the numerical solutions are sensitive to viscosity, either incorporated a priori or effectively realized in computational models. In particular, anisotropic viscosity can lead to regular convective structures that mimic naturally realizable Rayleigh–Bénard cells, which are unphysical for the specified external parameter range. Details of the viscosity appear to play a secondary role; that is, similar structures can occur for prescribed constant viscosities, explicit subgrid-scale turbulence models, ad-hoc numerical filters, or implicit dissipation of numerical schemes. This implies the need for a careful selection of numerical tools suitable for convection-resolving simulations of atmospheric circulations. The implicit large-eddy-simulation (ILES) approach using non-oscillatory schemes is especially attractive, as for under-resolved calculations it reproduces well the coarsened results of finely-resolved boundary layer convection.