Microchemical and Microstructural Characterization of the Early Stages of the Discontinuous Precipitation Reaction in Al-22 at.% Zn Alloy

High-spatial energy dispersive X-ray (EDX) microanalysis has been applied in order to reveal changes of chemical composition accompanying the formation of the lamellar structure due to discontinuous precipitation reaction in Al-22at.% Zn alloy. The line-scans performed in the reaction zone have shown that the region left behind the grain boundary (GB) after its displacement from the original position is solute depleted, similar to the de-alloying case of diffusion induced grain boundary migration. This enables the allotriomorphs to be transformed into solute-rich lamellae and development of lamellar + structure, especially if the GB moves in the direction perpendicular to its original location. If the direction of movement is strongly inclined to the original location of the GB, the growth usually stops after a short period of time, mainly due to formation of the precipitation free zone (PFZ) ahead of the reaction front. The detailed EDX examination revealed that there is a sharp change in solute content at the lamella/PFZ and PFZ/matrix alloy interfaces. The solute content in the PFZ is lower than in the neighbouring lamella and it corresponds to the equilibrium state. Therefore, one can suppose that the PFZ is formed due to backward movement of the reaction front in order to consume the excess of solute atoms stored in the lamellae in comparison with the equilibrium state. As soon as the equilibrium state is attained within the PFZ, the growth of the colony is completed.     

Heterogeneity of the surface energy on unused C18-chromolith adsorbents in reversed-phase liquid chromatography

Single-component adsorption isotherm data were acquired by frontal analysis (FA) for phenol and caffeine on a new C18-Chromolith column (Merck, Darmstadt, Germany), using a water-rich mobile phase (methanol/water, 15/85, v/v). These data were modeled for best agreement between the experimental data points and the adsorption isotherm model. The adsorption-energy distributions, based on the expectation-maximization (EM) procedure, were also derived and used for the selection of the best isotherm model. The adsorption energy distributions (AEDs) for phenol and caffeine converged toward a trimodal and a quadrimodal distribution, respectively. Energy distributions with more than two modes had not been reported before for the adsorption of these compounds on packed columns. The third high energy mode observed for both phenol and caffeine seems to be specific of the surface of the monolithic column while the first and second low energy modes have the same physical origin as the two modes detected on packed columns. These results suggest significant differences between the structures of the porous silica in these different materials.     

Spectroscopic Determination of Oxygen DC Glow-Discharge Temperature: Radial Profile of Gas Temperature

Rotational temperature in the oxygen DC glow discharge is determined from atmospheric A-band of molecular oxygen. Two methods of estimation of this parameter taking into account the quality of the detected spectra are analysed and compared. Radial profile of the rotational temperature is measured. No radial variations of rotational temperature have been observed in the positive column under our experimental conditions.     

Ligand-receptor docking with the Mining Minima optimizer

The optimizer developed for the Mining Minima algorithm, which uses ideas from Genetic Algorithms, the Global Underestimator Method, and Poling, has been adapted for use in ligand-receptor docking. The present study describes the resulting methodology and evaluates its accuracy and speed for 27 test systems. The performance of the new docking algorithm appears to be competitive with that of previously published methods. The energy model, an empirical force field with a distance-dependent dielectric treatment of solvation, is adequate for a number of test cases, although incorrect low-energy conformations begin to compete with the correct conformation for larger sampling volumes and for highly solvent-exposed binding sites that impose little steric constraint on the ligand.     

Refinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: Application to the human procarboxypeptidase A2

Knowledge-based energy profiles combined with secondary structure prediction have been applied to molecular modelling refinement. To check the procedure, three different models of human procarboxypeptidase A2 (hPCPA2) have been built using the 3D structures of procarboxypeptidase A1 (pPCPA1) and bovine procarboxypeptidase A (bPCPA) as templates. The results of the refinement can be tested against the X-ray structure of hPCPA2 which has been recently determined. Regions miss-modelled in the activation segment of hPCPA2 were detected by means of pseudo-energies using Prosa II and modified afterwards according to the secondary structure prediction. Moreover, models obtained by automated methods as COMPOSER, MODELLER and distance restraints have also been compared, where it was found possible to find out the best model by means of pseudo-energies. Two general conclusions can be elicited from this work: (1) on a given set of putative models it is possible to distinguish among them the one closest to the crystallographic structure, and (2) within a given structure it is possible to find by means of pseudo-energies those regions that have been defectively modelled.     

Radiative transfer in fine structures of solar prominences

In the first part we used Ambartsumains method of addition of layers to show that various problems of radiative transfer in a plane-parallel inhomogeneous atmosphere may be reduced to the solution of the cauchy problems for linear differential equations. The idea of the approach is that we start with the determining of the reflection and transmission coefficients of an atmosphere by solving the initial-value problem for a set of linear differential equations of the first order. After that the internal radiation field is found immediately without solving any new equation.There are some solar prominence fine structures which are not observable. Thus, we need to use theoretical methods to study their geometric and physical properties. It is believed that observed intensities and their fluctuations are related to such fine structures in the line of sight. Regarding the fact that the spectrum line corresponding to the transition will not be sharp and will have a spread in frequency that can be described by absorption profiles. So, the second part of the present study is an attempt to determine the intensity fluctuations in the frequency-dependent case with different absorption profiles such as Doppler, Voigt and Lorentz profiles. It became evident that the intensity fluctuations vary with absorption profile and optical depth variations in the line of sight. It should be noted that the present study focuses on the LTE absorbing atmosphere.     

Automatic fringe analysis of two-beam interference patterns for measurement of refractive index and birefringence profiles of fibres

Automatic fringe pattern analysis is a powerful and inexpensive digital image-processing technique. Two-beam polarizing interference Pluta microscope [Pluta M. Opt Acta 1971;18:661, Pluta M. J Microsc 1972;96:309] is automated by the computer-aid via CCD camera and digital frame grabber. Software program is prepared to deal with the duplicated (separated and overlapped) Microinterferograms produced by two-beam polarizing microscope. It also gives an accurate and fast automatic measurement of refractive index and birefringence profiles for fibres. In this paper, the refractive index and birefringence profiles of two different types of fibres, basalt and polypropylene (PP) fibres are presented. A new method to determine the birefringence profile of fibres from non-duplicated microinterferogram is suggested. The cold drawing process for PP fibres is studied.     

Weighted averaged equations for modeling velocity profiles of 1D steady open channel flows

A new mathematical algorithm is proposed to address the essential details of vertical distributions of horizontal velocity for one‐dimensional steady open‐channel flow. This new algorithm comprises a system of weighted averaged equations developed from corresponding Reynolds equations by performing weighted average operations instead of conventional depth average operations. It is the system of weighted averaged equations, instead of the vertical grids, that allows for more hydraulic coefficients identifiable. It can be thought of as an extension of the St. Venant equations to address the vertical distributions of horizontal velocities, as well as the water surface profiles. To avoid the difficult expansion of governing partial differential equations in high order, an indirect scheme is proposed to solve hydraulic variables through their weighted average values. The governing partial differential equations are generated by using a variety of weight functions, and the weighted averages of relevant hydraulic variables are taken as the unknown independent variables to be solved first. Then, on the basis of the values and polynomial expansions of these weighted averaged velocities, a system of linear algebraic equations is generated and the unknown hydraulic variables or their coefficients are easily solved. Note that the new model is not proposed to compete with any three‐dimensional models in modeling accuracy or accommodation ability to all conditions. It just provides a valuable option to study the vertical structure of flow in open channels where only essential detail and reasonable accuracy of vertical distributions are required, and the data availability and other conditions limit the application of fully three‐dimensional models. The performance of the model is evaluated with experimental data of flows in two different flumes. It is shown that the model well predicted the velocity profiles of sections along the centerlines of these flumes with reasonable accuracy and essential details of vertical distributions of horizontal velocity. Copyright © 2013 John Wiley & Sons, Ltd.