Temperature gradient induced phase transitions and morphological changes in diamond thin film

The diamond films were deposited onto a wurtzite gallium nitride (GaN) thin film substrate using hot-filament chemical vapor deposition (HFCVD). During the film deposition a lateral temperature gradient was imposed across the substrate by inclining the substrate. As grown films predominantly showed the hexagonal phase, when no inclination was applied to the substrate. Tilting the substrate with respect to the heating filament by 6° imposed a lateral temperature gradient across the substrate, which induced the formation of a cubic diamond phase. Diamond grains were predominantly oriented in the (100) direction. However, a further increase in the substrate tilt angle to 12°, resulted in grains oriented in the (111) direction. The growth rate and hence the morphology of diamond grains varied along the inclined substrate. The present study focuses on the measurements of dominant phase formation and crystal orientation with varying substrate inclination using orientation-imaging microscopy (OIM). This technique enables direct examination of individual diamond grains and their crystallographic orientation.     

Design and simulation of FIR band pass and band stop filters using gravitational search algorithm

In this paper, a new optimization method named gravitational search algorithm (GSA) is adopted for designing optimal linear phase finite impulse response band pass (BP) and band stop (BS) digital filters. Other various population based evolutionary algorithms like real coded genetic algorithm, conventional particle swarm optimization, differential evolution (DE), bee swarm optimization have also been applied for the sake of comparative study of the same optimal designs. In GSA, particles are considered as objects and their performances are measured by their masses. All these objects attract each other by gravity forces, and these forces produce global movements of all objects towards the objects with heavier masses. GSA guarantees the exploitation step of the algorithm and it is apparently free from premature convergence. Extensive simulation results justify superior optimization capability of GSA over the afore-mentioned optimization techniques for the solution of the multimodal, non-differentiable, highly non-linear, and constrained filter design problems.     

Differential Evolution with Wavelet Mutation in Digital Finite Impulse Response Filter Design

This paper proposes one novel algorithm called differential evolution with wavelet mutation for the optimal design of linear phase finite impulse response filters. For comparative performance study, the Parks–McClellan algorithm and some evolutionary algorithms like the real coded genetic algorithm, conventional particle swarm optimization, and conventional differential evolution have also been applied.     

Exploration of a binding mode of benzothiazol-2-yl acetonitrile pyrimidine core based derivatives as potent c-Jun N-terminal kinase-3 inhibitors and 3D-QSAR analyses

C-Jun N-terminal kinase (JNK) is a therapeutic target for inhibitors which may provide clinical benefit in the pathogenesis of rheumatoid arthritis (RA) as well as in various apoptosis-related disorders. The benzothiazol-2-yl acetonitrile derivatives, recently reported by Pascale et al. (J. Med. Chem. 2005, 48, 4596-4607), are the first generation JNK inhibitors of this class. To understand inhibitory mechanisms and elucidate pharmacophoric properties of these derivatives molecular docking and 3D-QSAR studies were performed on a set of 44 compounds. Ligand Fit module of Cerius2 (4.9) was employed to locate the binding orientations of all the compounds within the JNK-3 ATP binding site. A good correlation (r2=0.810) between the calculated binding free energies (-PMF score) and the experimental inhibitory activities suggests that the identified binding conformations of these potential inhibitors are reliable. Based on the binding conformations, robust and highly predictive 3D-QSAR models were developed with conventional r2 0.886 and 0.802, full cross-validation r2 0.980 and 0.788, and predictive r2 0.965 and 0.968 for MFA and MSA, respectively. The interaction mode was demonstrated taking into consideration inhibitor conformation, hydrogen bonding, and electrostatic interaction. The 3D-QSAR model built in this study will provide clear guidelines for a novel inhibitor design based on the benzothiazole derivatives against JNK-3 for the treatment of inflammatory disorders.     

3-d Model for strain ordering in steel: I Static effects

We present a spring-defect model in 3-dimensions to describe the connection between elastic distortion and interstitial carbon ordering associated with phase transition from a body centred cubic (BCC) to body centered tetragonal (BCT) structure in BCC metals such as α-iron. The presence or the absence of the carbon is modelled in terms of a pseudo spinŝ=+1or -l.An Ising interaction between carbon atoms is recovered after eliminating the lattice degrees of freedom, which is longranged. The coupling between the spin and lattice degrees of freedom allows for a systematic study of ferroelasticity and the variation of the lattice parameter with carbon concentration. The mean field results for the paraelastic to ferroelastic transition, lattice parameter and static compliance are presented. The significant feature of this calculation is not only a derivation of the defect-defect interaction, but also an explicit calculation of the strain dipole tensor associated with each defect, from a microscopic model.     

Laccase-catalysed reaction between Meldrum's acid and catechols/hydroquinones – An investigation

Enzymatic oxidation of catechols/hydroquinones in the presence of Meldrum's acid as a nucleophile in aqueous solution has been investigated in detail by applying laccase as a catalyst. Optimization of the reaction through the use of HBT/ABTS/HPI as a mediator allowed a yield of more than 65% of the isolated product. We derived some new compounds with catechol/hydroquinone ring with moderate yields based on enzymatic synthesis in environmentally benign aqueous solution. These types of reactions represent a milestone along the path to future sustainable green chemistry.     

A simple analysis of the einstein relation in bismuth under different physical conditions

Summary We have studied the Einstein relation of the diffusivity-mobility ratio of the carriers in Bi in accordance with the McClure and Choi, the hybrid, the Cohen, the Lax and the ellipsoidal parabolic energy band models under magnetic quantization, cross-field configuration, quantum wells, electric-field-aided quantum wells, quantum wells under cross-field configuration, quantumwell wires, electrifield-aided quantum well wires and quantum well wires under cross-field configurations, respectively. The Einstein relation varies with various physical variables in different manners which are totally band structure dependent. We have also suggested an experimental method of determining the diffusivity-to-mobility ratio in degenerate materials having arbitrary dispersion laws.     

Existence and nonexistence of TV bounds for scalar conservation laws with discontinuous flux

For the scalar conservation laws with discontinuous flux, an infinite family of (A, B)‐interface entropies are introduced and each one of them is shown to form an L¹‐contraction semigroup (see [2]). One of the main unsettled questions concerning conservation law with discontinuous flux is boundedness of total variation of the solution. Away from the interface, boundedness of total variation of the solution has been proved in a recent paper [6]. In this paper, we discuss this particular issue in detail and produce a counterexample to show that the solution, in general, has unbounded total variation near the interface. In fact, this example illustrates that smallness of the BV norm of the initial data is immaterial. We hereby settle the question of determining for which of the aforementioned (A, B) pairs the solution will have bounded total variation in the case of strictly convex fluxes. © 2010 Wiley Periodicals, Inc.