Investigation of FE model size definition for surface coating application

An efficient prediction mechanical performance of coating structures has been a constant concern since the dawn of surface engineering. However, predictive models presented by initial research are normally based on traditional solid mechanics, and thus cannot predict coating performance accurately. Also, the high computational costs that originate from the exclusive structure of surface coating systems (a big difference in the order of coating and substrate) are not well addressed by these models. To fill the needs for accurate prediction and low computational costs, a multi-axial continuum damage mechanics (CDM)-based constitutive model is introduced for the investigation of the load bearing capacity and fracture properties of coatings. Material parameters within the proposed constitutive model are determined for a typical coating (TiN) and substrate (Cu) system. An efficient numerical subroutine is developed to implement the determined constitutive model into the commercial FE solver, ABAQUS, through the user-defined subroutine, VUMAT. By changing the geometrical sizes of FE models, a series of computations are carried out to investigate (1) loading features, (2) stress distributions, and (3) failure features of the coating system. The results show that there is a critical displacement corresponding to each FE model size, and only if the applied normal loading displacement is smaller than the critical displacement, a reasonable prediction can be achieved. Finally, a 3D map of the critical displacement is generated to provide guidance for users to determine an FE model with suitable geometrical size for surface coating simulations. This paper presents an effective modelling approach for the prediction of mechanical performance of surface coatings.     

Catalytic combustion of methane over microemulsion-derived MnOx–Cs2O–Al2O3 nanocomposites

Mesostructured MnO_x–Cs₂O–Al₂O₃ nanocomposites have been synthesized by reverse microemulsion method combined with hydrothermal treatment and then applied to the catalytic combustion of methane. Compared to impregnation-derived conventional MnO_x/Cs₂O/Com-Al₂O₃ catalyst, the microemulsion-derived catalyst showed higher activity and stability for methane combustion. The T_10% of the fresh and of the 72 h aged Mn_xO–Cs₂O–Al₂O₃ were 475 and 490 °C, respectively, recommending it as a potential candidate catalyst for application in hybrid gas turbines. The homogeneous composition of the microemulsion-derived nanocomposite catalyst can hinder the loss of Cs⁺ and accelerate the formation of Cs–β-alumina phase, ensuring thus higher activity and stability for methane combustion.     

A possible molecular basis for the effect of gastric anti-ulcerogenic drugs

The exact mechanism of action of the anti-ulcerogenic drugs is still under debate. According to the literature, under normal conditions the cAMP:cGMP ratio in the rat gastric mucosa is approximately 8:10. Following prostacyclin administration, this ratio transiently decreases but later shows a strong elevation, indicating profound changes in the intracellular cyclic nucleotide balance. There is evidence that this elevation or 'shift' in the cAMP:cGMP ratio is linked, on a cellular or molecular level, to the anti-ulcerogenic, cytoprotective processes in the stomach. Cimetidine and ranitidine (widely used H2 receptor-blocking drugs) administered at doses that are too low to interfere with gastric acid secretion, cause an elevation in the cAMP:cGMP ratio, an effect that is also observed with other prostaglandin derivatives and anti-ulcerogenic drugs. In this article, Gabor A. Balint discusses these data and how the elevation of the gastric mucosal cAMP:cGMP ratio is a useful molecular marker that could provide insights into the effects of anti-ulcerogenic drugs.     

Structural Stability of Simplified Dynamical System Governing Motion of ALFLEX Reentry Vehicle

It is shown that the simplified system of differential equations that governs the motion of the automatic-landing flight-experiment (ALFLEX) reentry vehicle is neither structurally stable, nor topologically equivalent to the general dynamical system governing the same motion. Hence, the general and the simplified mathematical models of ALFLEX give different images of the same reality.     

Functional Versatility of the Human 2-Oxoadipate Dehydrogenase in the L-Lysine Degradation Pathway toward Its Non-Cognate Substrate 2-Oxopimelic Acid

The human 2-oxoadipate dehydrogenase complex (OADHc) in L-lysine catabolism is involved in the oxidative decarboxylation of 2-oxoadipate (OA) to glutaryl-CoA and NADH (+H⁺). Genetic findings have linked the DHTKD1 encoding 2-oxoadipate dehydrogenase (E1a), the first component of the OADHc, to pathogenesis of AMOXAD, eosinophilic esophagitis (EoE), and several neurodegenerative diseases. A multipronged approach, including circular dichroism spectroscopy, Fourier Transform Mass Spectrometry, and computational approaches, was applied to provide novel insight into the mechanism and functional versatility of the OADHc. The results demonstrate that E1a oxidizes a non-cognate substrate 2-oxopimelate (OP) as well as OA through the decarboxylation step, but the OADHc was 100-times less effective in reactions producing adipoyl-CoA and NADH from the dihydrolipoamide succinyltransferase (E2o) and dihydrolipoamide dehydrogenase (E3). The results revealed that the E2o is capable of producing succinyl-CoA, glutaryl-CoA, and adipoyl-CoA. The important conclusions are the identification of: (i) the functional promiscuity of E1a and (ii) the ability of the E2o to form acyl-CoA products derived from homologous 2-oxo acids with five, six, and even seven carbon atoms. The findings add to our understanding of both the OADHc function in the L-lysine degradative pathway and of the molecular mechanisms leading to the pathogenesis associated with DHTKD1 variants.     

Electronic and transport properties of silicon nanowires

The electronic, structural and transport properties of silicon nanowires have been investigated with different approaches. The Empirical Tight-Binding model (ETB) and Linear Combination of Bulk Bands (LCBB) method are used to calculate effect of quantum confinement on electronic energies, bandgap and effective masses in silicon nanowires in function of Si cell size. Both hydrogenated and SiO₂ terminated silicon surfaces are studied. Transport properties of nanowires are obtained by applying the Non-Equilibrium Green Function (NEGF) method. NEGF approach has been used to describe nanoMOSFET devices based on Silicon nanowires.     

Interface structure in the growth of semiconductor crystals using the Bridgman–Stockbarger method

In this paper we assume, like in Balint et al. [Mater. Sci. Semiconductor Process. V3/3 (2000) 115–121], that the melt/solid interface in the case of vertically stabilized Bridgman–Stockbarger semiconductor growth system is a thin layer, masking the crystal, where a weak form of the periodical structure of the crystal exists. In these conditions, using a new diffusion coefficient in the equation of the dopant transport in the interface region, we compute the axial and radial variation of the dopant field in this region for crystal and melt with thermophysical properties similar to the gallium-doped germanium. We compare the results to those obtained in Mater. Sci. Semiconductor Process. V3/3 (2000) 115–121 [1], where we have changed the diffusion coefficient only in the boundary condition for the dopant concentration at the melt/solid interface.     

NO/CH4 reaction over nanodispersed Pt particles

The catalytic behavior of the cubic (≈70%) Pt nanoparticles supported on alumina, with an average diameter of 132 nm, was investigated for NO/CH₄ reaction. It was observed that the formation of reaction products (N₂O, CO and NH₃) is related to the size as well to the shape (facet) of the Pt nanoparticles.

     

Spectrofluorometric method for determination of the total mercury content in natural waters

A simple and highly selective spectrofluorometric method for the determination of the total mercury (Hg) in natural waters is described. Fluorescence quenching of rhodamine B with Hg(II) in the presence of iodide, after a concentration step, has been made the basis of this sensitive method. Organic and inorganic Hg compounds in water samples were decomposed with sulphuric acid and potassium permanganate. Precipitated manganese dioxide and excess oxidants (permanganate) were destroyed with hydroxylammonium chloride. Hg(II) was reduced by tin(II) chloride and Hg vapour driven by an air stream into an absorption solution containing potassium permanganate and sulphuric acid, using a closed, recirculating air stream. In this solution fluorescence quenching of rhodamine B at an excitation wavelength of 485 nm and emission wavelength of 586 nm was measured. This method is suitable for the determination of total Hg in drinking and surface waters. The method gives reliable results down to a concentration of 0.5 g Hg per litre of water. The water samples analysed by this method gave a mean recovery and standard error of 97.3±2.39 for added Hg.

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Spektrofluorometrische Methode zur Bestimmung des Gehalts an Gesamtquecksilber im Wasser

Zusammenfassung Es wurde eine einfache, schnelle und hochselektive spektrofluorometrische Methode zur quantitativen Bestimmung des Gehalts an Gesamtquecksilber in Wasser beschrieben. Diese empfindliche Methode begründet sich auf der Fluorescenzlöschung in Rodamin-B-Lösung mittels Hg(II) bei Anwesenheit von Jodid und nach einem Verfahren, das den Zweck einer Quecksilberanreicherung hat. In Wasserproben wurden die organischen als auch anorganischen Quecksilberverbindungen mit H₂SO₄ aufgeschlossen und mit KMnO₄ oxydiert. Nach der Beseitigung des entstandenen MnO₂-Niederschlags bzw. des überschüssigen Permanganats mit HONH₃Cl wurde das Quecksilber mit SnCl₂ reduziert. Dann wurde das flüchtige Quecksilber durch einen Luftstrom in wässerige Absorptionslösung mit H₂SO₄ und KMnO₄ eingeleitet und damit angereichert. In dieser Meßlösung wurde die Fluorescenzlöschung des Rodamin-B bei der Anregungswellenlänge von 485 nm und Emissionswellenlänge von 586 nm ermittelt. Das entwickelte Untersuchungsverfahren ist für die Bestimmung des Gehalts an Gesamtquecksilber in Trinkwasser und Oberflächengewässern anwendbar. Die Nachweisgrenze liegt bei etwa 0,5 g Quecksilber/L Wasser. Zusätze von Quecksilber zu untersuchten Wasserproben ergaben eine Wiederfindungsrate und Standardfehler von im Durchschnitt 97,3±2,39.