Preparation of Crystalline Aluminum Phosphate by the Reaction Using Boron Phosphate

The use of BPO₄ in the synthesis of crystalline AlPO⁴ has been investigated. The best results are obtained if BPO₄ and hydrated alumina are heated in molten KCl: at 1050°C the conversion degree of BPO₄ into AlPO⁴ is >90% (in 4 h). The product consists of the tridymite AlPO⁴ form.     

The holy grail of microfluidics: sub-laminar drag by layout of periodically embedded microgrooves

The sub-laminar drag effect of microgroove surfaces was studied numerically in a steady two-dimensional channel flow at subcritical Reynolds numbers. Considerations are restricted to grooves of a few viscous length scales in depth, which are assumed not to promote the laminar to turbulent transition process. It was found that the drag reduction effect is due to the layout of grooves with respect to the flow direction and contour geometry. Results of computations show that for grooves of curved contour placed normal to the flow direction, drag arising from viscous and pressure forces is modulated due to the functional dependence of forces on the surface area projected in the flow direction. Such a groove layout leads to a large skin-friction reduction, but a comparable increase in pressure drag results in sub-laminar drag if drag over flat surface is considered as a reference. For a curved groove contour, the drag reduction increases with increasing Reynolds number and reaches about 5 % at Reynolds numbers approaching critical.     

CAD based shape optimization for gas turbine component design

In order to improve product characteristics, engineering design makes increasing use of Robust Design and Multidisciplinary Design Optimisation. Common to both methodologies is the need to vary the object’s shape and to assess the resulting change in performance, both executed within an automatic loop. This shape change can be realised by modifying the parameter values of a suitably parameterised Computer Aided Design (CAD) model. This paper presents the adopted methodology and the achieved results when performing optimisation of a gas turbine disk. Our approach to hierarchical modelling employing design tables is presented, with methods to ensure satisfactory geometry variation by commercial CAD systems. The conducted studies included stochastic and probabilistic design optimisation. To solve the multi-objective optimisation problem, a Pareto optimum criterion was used. The results demonstrate that CAD centric approach enables significant progress towards automating the entire process while achieving a higher quality product with the reduced susceptibility to manufacturing imperfections.     

Vortex characteristics due to nozzle clogging in water caster mould: modelling and validation

In continuous slab casting, clogging in the submerged entry nozzle (SEN) ports leads to flow asymmetry and vortex formation in the mould. Knowledge of vortexing and its influence on product quality is fundamental for defect-free production. In this study, the interconnected effects of nozzle clogging and SEN submergence depth, variation on flow asymmetry and vortex characteristics in a 0.4 scale water caster have been characterised by CFD investigation and validated with experimental results from the authors’ previous work. Mean flow velocities at the sub-meniscus and near the port exit predicted by the computational model are compared with the time-averaged values of the impeller probe velocity measurements and found to be in reasonable agreement. Three different clogging conditions (0, 33 and 66% in the left port of the SEN) for SEN submergence depth of 60?mm are studied and the 66% clogging produced vortices having largest diameter, which is consistent with the experimental observations. The effects of SEN submergence depth on flow asymmetry and vortexing are investigated with three different conditions – 40, 60 and 80?mm. It is found that the shallow SEN submergence depth (40?mm) produces vortices of largest diameter and the flow is most stable for a SEN submergence depth of 60?mm among the three cases. Vortex bending towards the SEN as noticed in the experimental observations is also observed in the computational study. This work illustrates the possibility of capturing features of vortexing using validated CFD model.     

An investigation of the usability of image-based CAPTCHAs using PROMETHEE-GAIA method

Multimedia Tools and Applications - Today, it is difficult to find an adequate Web site with a registration form that is not protected with some automated human proof test. One of the oldest...     

Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE) approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-)automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.     

NURBS based least‐squares finite element methods for fluid and solid mechanics

This contribution investigates the performance of a least‐squares finite element method based on non‐uniform rational B‐splines (NURBS) basis functions. The least‐squares functional is formulated directly in terms of the strong form of the governing equations and boundary conditions. Thus, the introduction of auxiliary variables is avoided, but the order of the basis functions must be higher or equal to the order of the highest spatial derivatives. The methodology is applied to the incompressible Navier–Stokes equations and to linear as well as nonlinear elastic solid mechanics. The numerical examples presented feature convective effects and incompressible or nearly incompressible material. The numerical results, which are obtained with equal‐order interpolation and without any stabilisation techniques, are smooth and accurate. It is shown that for p and h refinement, the theoretical rates of convergence are achieved. Copyright © 2014 John Wiley & Sons, Ltd.     

Shear bond strength to dentine of dental adhesives containing hydroxyapatite nano-fillers

The aim of this study was to compare the effect of hydroxyapatite (HAP) nano-rods (HAP_rods) and HAP nano-sticks (HAP_sticks) added to commercial adhesives on the macro-shear bond strength (SBS) to dentine and morphology of the adhesive–dentine interface. HAP was added to Single Bond Universal (SBU, 3M ESPE) and Te-Econom Bond (TeE; Ivoclar Vivadent), in the form of water suspensions to avoid agglomeration of nano-particles and to achieve HAP concentrations of 0.5, 1.0 and 1.5 wt%. Following a ‘total-etch’ or a ‘self-etch’ protocol, the adhesives were applied to flat dentine surface of 162 intact human, third molars (N = 6/group). Composite (Z250, 3M ESPE) was built-up using a split stainless steel mould, 3 mm in diameter. SBS was tested using a universal testing machine at 1 mm/min until fracture. Data were statistically analysed using two-way and one-way analysis of variance with Tukey’s post-test (α = 0.05). HAP_rods had no significant effect on SBS of the tested adhesives while HAP_sticks improved bond strength to dentine only of adhesives applied following the ‘total-etch’ total-etch protocol. SBS values of SBU containing 1% HAP_sticks (15.10 ± 2.96 MPa) and TeE containing 0.5% HAP_sticks applied following the total-etch protocol (12.96 ± 4.48 MPa) were higher than those of their respective control groups (10.36 ± 2.68 and 7.97 ± 3.64 MPa). Samples with higher SBS showed more ‘mixed’ failures. HAP nano-fillers may improve bond strength of total-etch adhesives without an adverse effect on adhesive dispersion on dentine and its ability to infiltrate dentinal tubules.     

The dependence of the photocatalytic activity of TiO2/carbon nanotubes nanocomposites on the modification of the carbon nanotubes

Nanostructural TiO₂/modified multi-wall carbon nanotubes photocatalysts were prepared by hydrolysis of Ti(iso-OC₃H₇)₄ providing chemical bonding of anatase TiO₂ nanoparticles onto oxidized- or amino-functionalized multi-wall carbon nanotubes (MWCNT). The processes of functionalization of the MWCNT and the deposition of TiO₂ influence the photocatalytic activity of the synthesized nanocomposites. The phase composition, crystallite size, and the structural and surface properties of the obtained TiO₂/modified-MWCNT nanocomposite were analyzed from XRD, FEG-SEM, TEM/HRTEM and FTIR data, as well low temperature N₂ adsorption. In the photocatalytic study, the TiO₂/oxidized-MWCNT catalyst showed the highest and the TiO₂/amino functionalized-MWCNT catalysts somewhat lower degradation rates, indicating that the enhancement of photocatalysis was supported by the more effective electron transfer properties of the oxygen- than amino-containing functional groups, which support the efficient charge transportation and separation of the photogenerated electron-hole pairs.