NMR-STUDIES ON THE COORDINATION OF RARE-EARTHS WITH GLYCYL-DL-VALINE AND THE CONFORMATION OF THEIR COMPLEX IN AQUEOUS-SOLUTION

In this paper lanthanide-induced shifts have been measured for C-13 and H-1 nuclei of glycyl-DL-valine in the presence of three lanthanide cations (La3+, Ho3+ and Yb3+) in aqueous solution. The stability constants of the coordination compounds of rare earths (Ho, Yb) with glycyl-DL-valine have been calculated. The coordination of rare earths with the ligand has been discussed. The simulation for conformation of lanthanide coordination compounds with glycyl-DL-valine shows that the ligand is coordinated to lanthanide ion through oxygen atoms of carboxyl group and the bond length of Ln-O is 0.226 nm. In the coordination compounds glycyl-DL-valine is in extended state with minimal steric hindrance.

C-13 AND H-1 NMR STUDIES OF SOLUTION STRUCTURE OF LANTHANIDE COMPLEX WITH GLYCYL-GLYCINE

C-13 and H-1 NMR technique was used to study the interaction of Gly-Gly with heavy lanthanide cations Dy3+, Ho3+, Er3+, Tm3+ and Yb3+ in aqueous solution. The stability constants for the 1:1 and 1:2 complexes of Gly-Gly with Ho3+ and Yb3+ were determined from the titration curves of chemical shift versus concentration ratio of lanthanide to Gly-Gly. The solution structure of the Ln-Gly-Gly complex was analyzed based upon the C-13 and H-1 lanthanide induced shifts and the results show that in the complex Gly Gly is coordinated to the lanthanide ion through the carboxyl oxygens with the backbone of the ligand in an extended state.

XPS STUDY OF CORROSION BEHAVIOUR OF TITANIUM IN H2C2O4 SOLUTION

The corrosion behaviour of titanium substance and the XPS characterization of Ti surface in the H2C2O4 solution have been first studied by X-ray photoelectron spectroscopy, The experimental results show that there am mile Ti-2 and Ti2+ on sample surface in 10% H2C2O4 solution for two boars corrosion at 80 degrees C, but if corrosion is extended to 4 hones, the surface composition is mainly TiO2 with a small amount of Ti2+. This result corresponds to the structure of TiH1.642 composion in sample surface found by XRD analysis. Since bath TiO2 and the surface coating RuO2 are of Gald-Redstone structure, therefore electrode materials of Ti-Ru are stable in chemical industry.

An Extended Implementation of the Great Deluge Algorithm for Course Timetabling

Course Scheduling consists of assigning lecture events to a limited set of specific timeslots and rooms. The objective is to satisfy as many soft constraints as possible, while maintaining a feasible solution timetable. The most successful techniques to date require a compute-intensive examination of the solution neighbourhood to direct searches to an optimum solution. Although they may require fewer neighbourhood moves than more exhaustive techniques to gain comparable results, they can take considerably longer to achieve success. This paper introduces an extended version of the Great Deluge Algorithm for the Course Timetabling problem which, while avoiding the problem of getting trapped in local optima, uses simple Neighbourhood search heuristics to obtain solutions in a relatively short amount of time. The paper presents results based on a standard set of benchmark datasets, beating over half of the currently published best results with in some cases up to 60% of an improvement.

NMR analysis of Nile Blue (C I Basic Blue 12) and Thionine (C I 52000) in solution

The dyes Nile Blue (C I Basic Blue 12) and Thionine (C I 52000) were examined in both ionic and neutral forms in different solvents using NMR and UV-visible spectroscopy to firmly establish the structures of the molecules and to assess the nature and extent of their aggregation H-1 and C-13 NMR assignments and chemical shift data were used together with nuclear Overhauser effect information to propose a self-assembly structure These data were supplemented with variable temperature dilution and diffusion-based experimental results using H-1 NMR spectroscopy thereby enabling extended aggregate structures to be assessed in terms of the relative strength of self-association and the extent to which extended aggregates could form (C) 2010 Elsevier Ltd All rights reserved

A low-cost solution for the restoration of femoral head centre during total hip arthroplasty

Restoration of joint centre during total hip arthroplasty is critical. While computer-aided navigation can improve accuracy during total hip arthroplasty, its expense makes it inaccessible to the majority of surgeons. This article evaluates the use, in the laboratory, of a calliper with a simple computer application to measure changes in femoral head centres during total hip arthroplasty. The computer application was designed using Microsoft Excel and used calliper measurements taken pre- and post-femoral head resection to predict the change in head centre in terms of offset and vertical height between the femoral head and newly inserted prosthesis. Its accuracy was assessed using a coordinate measuring machine to compare changes in preoperative and post-operative head centre when simulating stem insertion on 10 sawbone femurs. A femoral stem with a modular neck was used, which meant nine possible head centre configurations were available for each femur, giving 90 results. The results show that using this technique during a simulated total hip arthroplasty, it was possible to restore femoral head centre to within 6?mm for offset (mean 1.67?±?1.16?mm) and vertical height (mean 2.14?±?1.51?mm). It is intended that this low-cost technique be extended to inform the surgeon of a best-fit solution in terms of neck length and neck type for a specific prosthesis.

Heuristic solution methods for multi-attribute vehicle routing problems

Le Problème de Tournées de Véhicules (PTV) est une clé importante pour gérér efficacement des systèmes logistiques, ce qui peut entraîner une amélioration du niveau de satisfaction de la clientèle. Ceci est fait en servant plus de clients dans un temps plus court. En terme général, il implique la planification des tournées d'une flotte de véhicules de capacité donnée basée à un ou plusieurs dépôts. Le but est de livrer ou collecter une certain quantité de marchandises à un ensemble des clients géographiquement dispersés, tout en respectant les contraintes de capacité des véhicules. Le PTV, comme classe de problèmes d'optimisation discrète et de grande complexité, a été étudié par de nombreux au cours des dernières décennies. Étant donné son importance pratique, des chercheurs dans les domaines de l'informatique, de la recherche opérationnelle et du génie industrielle ont mis au point des algorithmes très efficaces, de nature exacte ou heuristique, pour faire face aux différents types du PTV. Toutefois, les approches proposées pour le PTV ont souvent été accusées d'être trop concentrées sur des versions simplistes des problèmes de tournées de véhicules rencontrés dans des applications réelles. Par conséquent, les chercheurs sont récemment tournés vers des variantes du PTV qui auparavant étaient considérées trop difficiles à résoudre. Ces variantes incluent les attributs et les contraintes complexes observés dans les cas réels et fournissent des solutions qui sont exécutables dans la pratique. Ces extensions du PTV s'appellent Problème de Tournées de Véhicules Multi-Attributs (PTVMA). Le but principal de cette thèse est d'étudier les différents aspects pratiques de trois types de problèmes de tournées de véhicules multi-attributs qui seront modélisés dans celle-ci. En plus, puisque pour le PTV, comme pour la plupart des problèmes NP-complets, il est difficile de résoudre des instances de grande taille de façon optimale et dans un temps d'exécution raisonnable, nous nous tournons vers des méthodes approcheés à base d’heuristiques.

An Extended Pearson System Useful In Reliability Analysis

In the present environment, industry should provide the products of high quality. Quality of products is judged by the period of time they can successfully perform their intended functions without failure. The cause of the failures can be ascertained through life testing experiments and the times to failure due to different cause are likely to follow different distributions. Knowledge of this distribution is essential to eliminate causes of failures and thereby to improve the quality and the reliability of products. The main accomplishment expected to the study is to develop statistical tools that could facilitate solution to lifetime data arising in such and similar contexts

Self-assembly in aqueous solution of a modified amyloid beta peptide fragment

The self-assembly in films dried from aqueous solutions of a modified amyloid beta peptide fragment is studied. We focus on sequence A beta(16-20), KLVFF, extended by two alanines at the N-terminus to give AAKLVFF. Self-assembly into twisted ribbon fibrils is observed, as confirmed by transmission electron microscopy (TEM). Dynamic light scattering reveals the semi-flexible nature of the AAKLVFF fibrils, while polarized optical microscopy shows that the peptide fibrils crystallize after an aqueous solution of AAKLVFF is matured over 5 days. The secondary structure of the fibrils is studied by FT-IR, circular dichroism and X-ray diffraction (XRD), which provide evidence for beta-sheet structure in the fibril. From high resolution TEM it is concluded that the average width of an AAKLVFF fibril is (63 +/- 18) nm, indicating that these fibrils comprise beta-sheets with multiple repeats of the unit cell, determined by XRD to have b and c dimensions 1.9 and 4.4 nm with an a axis 0.96 nm, corresponding to twice the peptide backbone spacing in the antiparallel beta-sheet. (C) 2008 Elsevier B.V. All rights reserved.

Nematic and columnar ordering of a PEG-peptide conjugate in aqueous solution

The self-assembly in aqueous solution of a PEG-peptide conjugate is studied by spectroscopy, electron microscopy, rheology and small-angle Xray and neutron scattering (SAXS and SANS). The peptide fragment, FFKLVFF is based on fragment KLVFF of the amyloid beta-peptide, A beta(16-20), extended by two hydrophobic phenylalanine units. This is conjugated to PEG which confers water solubility and leads to distinct self-assembled structures. Small-angle scattering reveals the formation of cylindrical fibrils comprising a peptide core and PEG corona. This constrained structure leads to a model parallel beta-sheet self-assembled structure with a radial arrangement of beta sheets. Oil increasing concentration, successively nematic and hexagonal columnar phases are formed. The flow-induced alignment of both structures was studied in situ by SANS using a Couette cell. Shear-induced alignment is responsible for the shear thinning behaviour observed by dynamic shear rheometry. Incomplete recovery of moduli after cessation of shear is consistent with the observation from SANS of retained orientation in the sample.

Multistep stochastic mirror descent for risk-averse convex stochastic programs based on extended polyhedral risk measures

We consider risk-averse convex stochastic programs expressed in terms of extended polyhedral risk measures. We derive computable con dence intervals on the optimal value of such stochastic programs using the Robust Stochastic Approximation and the Stochastic Mirror Descent (SMD) algorithms. When the objective functions are uniformly convex, we also propose a multistep extension of the Stochastic Mirror Descent algorithm and obtain con dence intervals on both the optimal values and optimal solutions. Numerical simulations show that our con dence intervals are much less conservative and are quicker to compute than previously obtained con dence intervals for SMD and that the multistep Stochastic Mirror Descent algorithm can obtain a good approximate solution much quicker than its nonmultistep counterpart. Our con dence intervals are also more reliable than asymptotic con dence intervals when the sample size is not much larger than the problem size.

Inexpensive solution for real-time video and image stitching

Image stitching is the process of joining several images to obtain a bigger view of a scene. It is used, for example, in tourism to transmit to the viewer the sensation of being in another place. I am presenting an inexpensive solution for automatic real time video and image stitching with two web cameras as the video/image sources. The proposed solution relies on the usage of several markers in the scene as reference points for the stitching algorithm. The implemented algorithm is divided in four main steps, the marker detection, camera pose determination (in reference to the markers), video/image size and 3d transformation, and image translation. Wii remote controllers are used to support several steps in the process. The built‐in IR camera provides clean marker detection, which facilitates the camera pose determination. The only restriction in the algorithm is that markers have to be in the field of view when capturing the scene. Several tests where made to evaluate the final algorithm. The algorithm is able to perform video stitching with a frame rate between 8 and 13 fps. The joining of the two videos/images is good with minor misalignments in objects at the same depth of the marker,misalignments in the background and foreground are bigger. The capture process is simple enough so anyone can perform a stitching with a very short explanation. Although real‐time video stitching can be achieved by this affordable approach, there are few shortcomings in current version. For example, contrast inconsistency along the stitching line could be reduced by applying a color correction algorithm to every source videos. In addition, the misalignments in stitched images due to camera lens distortion could be eased by optical correction algorithm. The work was developed in Apple’s Quartz Composer, a visual programming environment. A library of extended functions was developed using Xcode tools also from Apple.

Low-Resolution Molecular Models Reveal the Oligomeric State of the PPAR and the Conformational Organization of Its Domains in Solution

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Kerr-Newman solution as a Dirac particle

For m(2) < a(2) + q(2), with m, a, and q respectively the source mass, angular momentum per unit mass, and electric charge, the Kerr-Newman (KN) solution of Einstein's equation reduces to a naked singularity of circular shape, enclosing a disk across which the metric components fail to be smooth. By considering the Hawking and Ellis extended interpretation of the KN spacetime, it is shown that, similarly to the electron-positron system, this solution presents four inequivalent classical states. Making use of Wheeler's idea of charge without charge, the topological structure of the extended KN spatial section is found to be highly non-trivial, leading thus to the existence of gravitational states with half-integral angular momentum. This property is corroborated by the fact that, under a rotation of the space coordinates, those inequivalent states transform into themselves only after a 4π rotation. As a consequence, it becomes possible to naturally represent them in a Lorentz spinor basis. The state vector representing the whole KN solution is then constructed, and its evolution is shown to be governed by the Dirac equation. The KN solution can thus be consistently interpreted as a model for the electron-positron system, in which the concepts of mass, charge and spin become connected with the spacetime geometry. Some phenomenological consequences of the model are explored.

Effect of In concentration in the starting solution on the structural and electrical properties of ZnO films prepared by the pyrosol process at 450 degrees C

Undoped and indium-doped Zinc oxide (ZnO) solid films were deposited by the pyrosol process at 450 degrees C on glass substrates From solutions where In/Zn ratio was 2, 5, and 10 at.%. Electrical measurements performed at room temperature show that the addition of indium changes the resistance of the films. The resistivities of doped films are less than non-doped ZnO films by one to two orders of magnitude depending on the dopant concentration in the solution. Preferential orientation of the films with the c-axis perpendicular to the substrate was detected by X-ray diffraction and polarized extended X-ray absorption fine structures measurements at the Zn K edge. This orientation depends on the indium concentration in the starting solution. The most textured films were obtained for solutions where In/Zn ratio was 2 and 5 at.%. When In/Zn = 10 at.%, the films had a nearly random orientation of crystallites. Evidence of the incorporation of indium in the ZnO lattice was obtained from extended X-ray absorption fine structures at the In and Zn K edges. The structural analysis of the least resistive film (Zn/In = 5 at.%) shows that In substitutes Zn in the wurtzite structure. (C) 2000 Elsevier B.V. B.V. All rights reserved.