Electron and x-ray diffraction studies on Al86Fe14, Al82Fe18 and Al75Fe25 quasicrystals

Electron and x-ray diffraction experiments on the metlt-spun Al_100−x Fe _x (x=14, 18, 25) alloys are carried out. It is observed that all the melt-spun alloys possessing the quasi-crystalline phases have icosahedral point-group symmetry. The authors felicitate Prof. D S Kothari on his eightieth birthday and dedicate this paper to him on this occasion.     

Combined QM/MM study of the opsin shift in bacteriorhodopsin

Combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations of bacteriorhodopsin (bR) in the membrane matrix have been carried out to determine the factors that make significant contributions to the opsin shift. We found that both solvation and interactions with the protein significantly shifts the absorption maximum of the retinal protonated Schiff base, but the effects are much more pronounced in polar solvents such as methanol, acetonitrile, and water than in the protein environment. The differential solvatochromic shifts of PSB in methanol and in bR leads to a bathochromic shift of about 1800 cm(-1). Because the combined QM/MM configuration interaction calculation is essentially a point charge model, this contribution is attributed to the extended point-charge model of Honig and Nakanishi. The incorporation of retinal in bR is accompanied by a change in retinal conformation from the 6-s-cis form in solution to the 6-s-trans configuration in bR. The extension of the pi-conjugated system further increases the red-shift by 2400 cm(-1). The remaining factors are due to the change in dispersion interactions. Using an estimate of about 1000 cm(-1) in the dispersion contribution by Houjou et al., we obtained a theoretical opsin shift of 5200 cm(-1) in bR, which is in excellent agreement with the experimental value of 5100 cm(-1). Structural analysis of the PSB binding site revealed the specific interactions that make contributions to the observed opsin shift. The combined QM/MM method used in the present study provides an opportunity to accurately model the photoisomerization and proton transfer reactions in bR.     

On smooth reformulations and direct non-smooth computations for minimax problems

Minimax problems can be approached by reformulating them into smooth problems with constraints or by dealing with the non-smooth objective directly. We focus on verified enclosures of all globally optimal points of such problems. In smooth problems in branch and bound algorithms, interval Newton methods can be used to verify existence and uniqueness of solutions, to be used in eliminating regions containing such solutions, and point Newton methods can be used to obtain approximate solutions for good upper bounds on the global optimum. We analyze smooth reformulation approaches, show weaknesses in them, and compare reformulation to solving the non-smooth problem directly. In addition to analysis and illustrative problems, we exhibit the results of numerical computations on various test problems.     

Fluorescence studies of ternary complexes of Europium and Terbium and their application to analytical determinations

Europium and Terbium were found to form ternary complexes with ethylenediammine tetraacetic acid (EDTA) and ortho-phenanthroline (o-phen) in aqueous solution in the pH range of 6-8. These ternary complexes were found to have 1:1:1 composition and showed strong fluorescence properties. The method is made use of for the determination of these lanthanide ions in presence of excess amounts of other lanthanide ions. The lowest detection limit was calculated as 30 and 65 ng/ml of Tb(3+) and Eu(3+), respectively.     

Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers

Many systems of great importance in material science, chemistry, solid-state physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input to Newton's equations of motion forms the basis of the ab initio molecular dynamics method, which is able to treat the dynamics of chemical bond-breaking and -forming events. However, a very large number of electronic structure calculations must be performed to compute an ab initio molecular dynamics trajectory, making the efficiency as well as the accuracy of the electronic structure representation critical issues. One efficient and accurate electronic structure method is the generalized gradient approximation to the Kohn-Sham density functional theory implemented using a plane-wave basis set and atomic pseudopotentials. The marriage of the gradient-corrected density functional approach with molecular dynamics, as pioneered by Car and Parrinello (R. Car and M. Parrinello, Phys Rev Lett 1985, 55, 2471), has been demonstrated to be capable of elucidating the atomic scale structure and dynamics underlying many complex systems at finite temperature. However, despite the relative efficiency of this approach, it has not been possible to obtain parallel scaling of the technique beyond several hundred processors on moderately sized systems using standard approaches. Consequently, the time scales that can be accessed and the degree of phase space sampling are severely limited. To take advantage of next generation computer platforms with thousands of processors such as IBM's BlueGene, a novel scalable parallelization strategy for Car-Parrinello molecular dynamics is developed using the concept of processor virtualization as embodied by the Charm++ parallel programming system. Charm++ allows the diverse elements of a Car-Parrinello molecular dynamics calculation to be interleaved with low latency such that unprecedented scaling is achieved. As a benchmark, a system of 32 water molecules, a common system size employed in the study of the aqueous solvation and chemistry of small molecules, is shown to scale on more than 1500 processors, which is impossible to achieve using standard approaches. This degree of parallel scaling is expected to open new opportunities for scientific inquiry.     

Sensitivity analysis for shortest path problems and maximum capacity path problems in undirected graphs

This paper addresses sensitivity analysis questions concerning the shortest path problem and the maximum capacity path problem in an undirected network. For both problems, we determine the maximum and minimum weights that each edge can have so that a given path remains optimal. For both problems, we show how to determine these maximum and minimum values for all edges in O(m + K log K) time, where m is the number of edges in the network, and K is the number of edges on the given optimal path.     

A new route to the synthesis of ellipticine quinone from isatin

1-(2-Oxo-2-(pyridin-4-yl)ethyl)indoline-2,3-dione can be prepared and converted by treatment with sodium hydroxide into 2-isonicotinoyl-1H-indole-3-carboxylic acid as a key intermediate which can be transformed into ellipticine quinone in a two step sequence.     

Erratum to “A genetic algorithm approach for solving a closed loop supply chain model: A case of battery recycling” [Appl. Math. Modell. 34 (2010) 655–670]

This study analyzes Mixed Integer Linear Program (MILP) proposed by G. Kannan, P. Sasikumar M. Devika, (2010) in their paper titled ‘A genetic algorithm approach for solving a closed loop supply chain model: A case of battery recycling’, Applied Mathematical Modelling, (34, 655–670). The model in Kannan et al. (2010) is found to be inadequate for the problem described. It is erroneous/infeasible in terms of constraints, objective and variables. In this work, we list down the flaws in the published work and propose modifications to rectify the flaws. The revised model is presented and illustrated using hypothetical problems.     

Vibrations of highly prestressed anisotropic plates via a numerical-perturbation technique

The method of matched asymptotic expansions is used to reduce the problem of the transverse vibrations of a highly prestressed anisotropic plate into the simpler problem of the vibration of an anisotropic membrane with modified boundary conditions that account for the bending effects. In the absence of an exact solution the membrane problem can be solved by any well-known numerical technique. The numerical-perturbation results for a clamped circular plate with rectangular orthotropy and a uniform tensile stress applied on its boundary show an excellent correlation with finite-element solutions for the original problem. Furthermore, the solutions obtained for annular plates form the basis for solutions to problems involving near-annular plates.