A numerical technique for calculation of the noise of high-speed propellers with advanced blade geometry

A numerical technique and computer program were developed for the prediction of the noise of propellers with advanced geometry. The blade upper and lower surfaces are described by a curvilinear coordinate system, which was also used to divide the blade surfaces into panels. Two different acoustic formulations in the time domain were used to improve the speed and efficiency of the noise calculations: an acoustic formualtion with the Doppler factor singularity for panels moving at subsonic speeds and the collapsing sphere formulation for panels moving at transonic or supersonic speeds. This second formulation involves a sphere which is centered at the observer position and whose radius decreases at the speed of sound. The acoustic equation consisted of integrals over the curve of intersection for both the sphere and the panels on the blade. Algorithms used in some parts of the computer program are discussed. Comparisons with measured acoustic data for two model high speed propellers with advanced geometry are also presented

Use of mathematical derivatives (time-domain differentiation) on chromatographic data to enhance the detection and quantification of an unknown 'rider' peak

Two samples of an anticancer prodrug, AQ4N, were submitted for HPLC assay and showed an unidentified impurity that eluted as a 'rider' on the tail of the main peak. Mathematical derivatization of the chromatograms offered several advantages over conventional skimmed integration. A combination of the second derivative amplitude and simple linear regression gave a novel method for estimating the true peak area of the impurity peak. All the calculation steps were carried out using a widely available spreadsheet program. (C) 2003 Elsevier B.V. All rights reserved

Number of conveyor belts optimization regarding to its type and logistical parameters in mining industry

Material transportation by belt conveyers is widely used in many industrial branches including mining plants. Belt conveyingdevelopment during the last year was oriented mainly on construction of belts. The consequence of this is the improvement of itsmanufacture qualities bringing down the costs for their exchange and maintenance.Despite the fact that there are some theoreticalcalculations based on a standards it is common in the industry that the belt is not properly selected or it is overdesigned or number of itstypes is too large what can lead to increased costs for its storage. The paper describes the optimization of number of belt types in miningcompany SIDERIT, s. r. o. Nižná Slaná by the method of modernization and unification of belts under practical skills and projectingbased on theoretical calculations

The role of grain boundaries in hydrogen diffusion in metals at 25 C

The effect of grain size on hydrogen diffusion at 25 C was examined for 4340 steel (body-centered cubic) and for Inconel 718 (face-centered cubic). It was found that the effect of grain size is important for body-centered cubic structures, but plays a much less important role in face centered cubic structures. Accurate measurements of hydrogen desorption coefficients during hydrogen desorption show that these are not greatly different for both types of structures

Halogen bonding stabilizes a cis-azobenzene derivative in the solid state: A crystallographic study

Crystals of trans- and cis-isomers of a fluorinated azobenzene derivative have been prepared and characterized by single-crystal X-ray diffraction. The presence of F atoms on the aromatic core of the azobenzene increases the lifetime of the metastable cis-isomer, allowing single crystals of the cis-azobenzene to be grown. Structural analysis on the cis-azobenzene, complemented with density functional theory calculations, highlights the active role of the halogen-bond contact (N...I synthon) in promoting the stabilization of the cis-isomer. The presence of a long aliphatic chain on the azobenzene unit induces a phase segregation that stabilizes the molecular arrangement for both the trans- and cis-isomers. Due to the rarity of cis-azobenzene crystal structures in the literature, our paper makes a step towards understanding the role of non-covalent interactions in driving the packing of metastable azobenzene isomers. This is expected to be important in the future rational design of solid-state, photoresponsive materials based on halogen bonding. We show by single-crystal X-ray diffraction studies and computational analysis that halogen bonding can stabilize a metastable cis-azobenzene derivative in the solid state

Approaching the precursor nuclei of the third r-process peak with RIBs

The rapid neutron nucleosynthesis process involves an enormous amount of very exotic neutron-rich nuclei, which represent a theoretical and experimental challenge. Two of the main decay properties that affect the final abundance distribution the most are half-lives and neutron branching ratios. Using fragmentation of a primary 238U beam at GSI we were able to measure such properties for several neutron-rich nuclei from 208Hg to 218Pb. This contribution provides a short update on the status of the data analysis of this experiment, together with a compilation of the latest results published in this mass region, both experimental and theoretical. The impact of the uncertainties connected with the eta-decay rates and with beta-delayed neutron emission is illustrated on the basis of r-process network calculations. In order to obtain a reasonable reproduction of the third r-process peak, it is expected that both half-lives and neutron branching ratios are substantially smaller, than those based on FRDM+QRPA, commonly used in r-process model calculations. Further measurements around N 126 are required for a reliable modelling of the underlying nuclear structure, and for performing more realistic r-process abundance calculations.Postprint (published version

Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: A DFT study

We carried out detailed density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations upon 5-aminolevulinic acid-functionalized B12N12 and B16N16 nanoclusters with the B3LYP, B3PW91, and PBE methods using the 6-311+G∗∗ basis set. The calculated adsorption energies of 5-aminolevulinic acid with the BN nanoclusters were evaluated at T = 298.15 and 311.15 K in the gaseous and aqueous environments with the B3LYP, B3PW91, and PBE methods. Our results showed that the adsorption of the 5-AVA molecule (NH2 group) with B12N12 is more favorable than-with the B16N16 nanocluster in the gas and solvent phases. It is anticipated that a 5-aminolevulinic acid (5-AVA) drug incorporating BN clusters could find application in drug delivery systems and in biomedical devices. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex.

International audienceThe modulation of the quadratic NLO response of an octupolar metal-based chromophore featuring four photochromic dithienylethene units is reported. Quantum mechanical simulations are consistent with a full switching of the DTE units and reproduce the strong enhancement of the NLO response

Unraveling the Catalytic Mechanism of Nitrile Hydratases

To elucidate a detailed catalytic mechanism for nitrile hydratases (NHases), the pH and temperature dependence of the kinetic constants kcat and Km for the cobalt-type NHase from Pseudonocardia thermophila JCM 3095 (PtNHase) were examined. PtNHase was found to exhibit a bell-shaped curve for plots of relative activity versus pH at pH 3.2–11 and was found to display maximal activity between pH 7.2 and 7.8. Fits of these data provided pKES1 and pKES2 values of 5.9 ± 0.1 and 9.2 ± 0.1 (kcat′ = 130 ± 1 s-1), respectively, and pKE1 and pKE2 values of 5.8 ± 0.1 and 9.1 ± 0.1 (kcat′/Km′ = (6.5 ± 0.1) × 103 s-1 mm-1), respectively. Proton inventory studies indicated that two protons are transferred in the rate-limiting step of the reaction at pH 7.6. Because PtNHase is stable at 60 °C, an Arrhenius plot was constructed by plotting ln(kcat) versus 1/T, providing Ea = 23.0 ± 1.2 kJ/mol. The thermal stability of PtNHase also allowed ΔH0 ionization values to be determined, thus helping to identify the ionizing groups exhibiting the pKES1 and pKES2 values. Based on ΔH0ion data, pKES1 is assigned to βTyr68, whereas pKES2 is assigned to βArg52, βArg157, or αSer112 (NHases are α2β2-heterotetramers). A combination of these data with those previously reported for NHases and synthetic model complexes, along with sequence comparisons of both iron- and cobalt-type NHases, allowed a novel catalytic mechanism for NHases to be proposed