Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

DFT study of alpha-alanine as a function of the medium polarity

The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.

On the stabilising effect of gyroscopic moments in an automotive turbocharger

Automotive turbochargers, which operate at very high speeds, exceeding 180,000 r/min, exhibit two strong sub-harmonic modes of vibrations due to oil-whirl instability. These are a conical mode and an in-phase whirl mode. The gyroscopic effects can be very important in such a rotor system. This article presents a theoretical investigation into these effects on the conical whirl instability of a turbocharger induced by the angular (tilting) motion of a rigid rotor. A simplified linear model is used to analyse the rotor-bearing system by investigating the effects of the gyroscopic moment on the internal moments. A gyroscopic coefficient, defined by the geometry of the rotor, is shown to govern the stability of the conical whirl motion. A threshold value of 1/2 is determined for this coefficient to suppress the conical whirl. This value remains unaffected if the rotor is asymmetric and is supported by floating ring bearings, which is the case in a practical turbocharger.

On the dynamic behaviour of the "click" mechanism in dipteran flight

In this paper, the dynamic behaviour of the "click" mechanism is analysed. A more accurate model is used than in the past, in which the limits of movement due to the geometry of the flight mechanism are imposed. Moreover, the effects of different damping models are investigated. In previous work, the damping model was assumed to be of the linear viscous type for simplicity, but it is likely that the damping due to drag forces is nonlinear. Accordingly, a model of damping in which the damping force is proportional to the square of the velocity is used, and the results are compared with the simpler model of linear viscous damping. Because of the complexity of the model an analytical approach is not possible so the problem has been cast in terms of non-dimensional variables and solved numerically. The peak kinetic energy of the wing root per energy input in one cycle is chosen to study the effectiveness of the "click" mechanism compared with a linear resonant mechanism. It is shown that, the "click" mechanism has distinct advantages when it is driven below its resonant frequency. When the damping is quadratic, there are some further advantages compared to when the damping is linear and viscous, provided that the amplitude of the excitation force is large enough to avoid the erratic behaviour of the mechanism that occurs for small forces. (C) 2011 Elsevier Ltd. All rights reserved.

A study of a numerical solution of the steady two dimensions Navier-Stokes equations in a constricted channel problem by a compact fourth order method

We present a numerical solution for the steady 2D Navier-Stokes equations using a fourth order compact-type method. The geometry of the problem is a constricted symmetric channel, where the boundary can be varied, via a parameter, from a smooth constriction to one possessing a very sharp but smooth corner allowing us to analyse the behaviour of the errors when the solution is smooth or near singular. The set of non-linear equations is solved by the Newton method. Results have been obtained for Reynolds number up to 500. Estimates of the errors incurred have shown that the results are accurate and better than those of the corresponding second order method. (C) 2002 Elsevier B.V. All rights reserved.

Cladistic analysis of the suborder Conulariina Miller and Gurley, 1896 (Cnidaria, Scyphozoa; Vendian-Triassic)

Results of a cladistic analysis of the suborder Conulariina Miller and Gurley, 1896, a major extinct (Vendian-Triassic) group of scyphozoan cnidarians, are presented. The analysis sought to test whether the three conulariid subfamilies (Conulariinae Walcott, 1886, Paraconulariinae Sinclair, 1952 and Ctenoconulariinae Sinclair, 1952) recognized in the Treatise on Invertebrate Paleontology ( TIP) are monophyletic. A total of 17 morphological characters were scored for 16 ingroup taxa, namely the genera Archaeoconularia, Baccaconularia, Climacoconus, Conularia, Conulariella, Conularina, Ctenoconularia, Eoconularia, Glyptoconularia, Metaconularia, Notoconularia, Paraconularia, Pseudoconularia, Reticulaconularia, Teresconularia and Vendoconularia. The extant medusozoan taxa Cubozoa, Stauromedusae, Coronatae and Semaeostomeae served as outgroups. Unweighted analysisof the data matrix yielded 1057 trees, and successive weighting analysis resulted in one of the 1057 original trees. The ingroup is monophyletic with two autapomorphies: (1) the quadrate geometry of the oral region; and (2) the presence of a mineralized (phosphatic) periderm. Within the ingroup, the clade (Vendoconularia, Teresconularia, Conularina, Eoconularia) is supported by the sinusoidal longitudinal geometry of the transverse ridges, and the much larger clade (Baccaconularia, Glyptoconularia, Metaconularia, Pseudoconularia, Conularia, Ctenoconularia, Archaeoconularia, Notoconularia, Climacoconus, Paraconularia, Reticulaconularia) is supported by the presence of external tubercles, which, however, were lost in the clade (Notoconularia, Climacoconus, Paraconularia, Reticulaconularia). As proposed by Van Iten et al. (2000), the clade (Notoconularia, Climacoconus, Paraconularia, Reticulaconularia) is supported by the termination and alternation of the transverse ribs in the corner sulcus. The previously recognized subfamilies Conulariinae, Paraconulariinae and Ctenoconulariinae were not recovered from this analysis. The diagnostic features of Conulariinae (continuation of the transverse ornament across the corner sulcus and lack of carinae) and Ctenoconulariinae ( presence of carinae) are symplesiomorphic or homoplastic, and Paraconulariinae is polyphyletic. The families Conulariellidae Kiderlen, 1937 and Conulariopsidae Sugiyama, 1942, also recognized in the TIP, are monogeneric, and since they provide no additional phylogenetic information, should be abandoned.

Design of a reconfigurable pseudorandom number generator for use in intelligent systems

This paper deals with the design of a network-on-chip reconfigurable pseudorandom number generation unit that can map and execute meta-heuristic algorithms in hardware. The unit can be configured to implement one of the following five linear generator algorithms: a multiplicative congruential, a mixed congruential, a standard multiple recursive, a mixed multiple recursive, and a multiply-with-carry. The generation unit can be used both as a pseudorandom and a message passing-based server, which is able to produce pseudorandom numbers on demand, sending them to the network-on-chip blocks that originate the service request. The generator architecture has been mapped to a field programmable gate array, and showed that millions of numbers in 32-, 64-, 96-, or 128-bit formats can be produced in tens of milliseconds. (C) 2011 Elsevier B.V. All rights reserved.

Femtosecond laser ablation on dental hard tissues-Analysis of ablated profile near an interface using local effective intensity

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dimensional reduction of a binary Bose-Einstein condensate in mixed dimensions

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A family of stadium-like billiards with parabolic boundaries under scaling analysis

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

Analysis of tectonic-controlled fluvial morphology and sedimentary processes of the western Amazon Basin: an approach using satellite images and digital elevation model

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

The end magnets of the IFUSP race-track microtron booster

The end magnets of the IFUSP race-track microtron booster, second stage of the electron accelerator under construction at the Linear Accelerator Laboratory, are presented. They deflect, focus and return the beam to the accelerating section. Details about the project are discussed, Poisson code was used to give the final geometry of the end magnets. The end magnets incorporate auxiliary pole pieces (clamps) which create a reverse fringe field region that avoids the beam vertical defocusing and reduces the horizontal displacement produced by extended fringe fields (EFF). The small gap height used for the clamps provided reverse field distributions with fringe fields of short extensions, avoiding the traditional use of inactive clamps. Measurements and calculations concerning particle trajectories and reverse field distribution are presented. The floating wire technique, employing an original procedure to register orbits, was used to corroborate the calculated beam trajectories and represents a good experimental option in the lack of the accelerator beam. The experimental results showed agreement of about 0.1% with the calculations.

Doping of polyaniline by corona discharge

In the present article it is shown that a corona discharge can be employed to dope thin films of polyaniline (PANI) coated on poly(ethylene terephthalate) films, allowing the electrical conductivity to be tuned within the range 10(-10) to 0.3 S cm(-1). A study of the effect of different corona conditions, namely corona treatment for positive and negative polarities, air humidity, treatment time, corona current, and the geometry of the corona triode, on the electrical conductivity of the polyaniline is presented. The results indicate that the corona discharge leads to protonic doping of polyaniline similar to that which occurs in conventional protonic acid solution doping. Atomic force microscopic analysis shows that, as the PANI is exposed to the corona discharge, its globular morphology is disrupted leading to the appearance of droplet-like features and a significant decrease in the average height and surface roughness. Doping by corona discharge presents several advantages over the conventional solution method namely that it is a dry process which does not require use of chemicals reagents, and which is both rapid and avoids dopant migration. The latter can be important for applications of PANI in microelectronic devices. (C) 2000 American Institute of Physics. [S0021-8979(00)01608-X].

Structure, mobility and clustering of interstitial O in La2CuO4+delta in the limit of small delta

Anelastic spectra (elastic energy absorption as a function of temperature) are reported which provide evidence that excess O in La2CuO4+delta starts forming two different types of defects already at very low concentrations, where no phase separation or changes in the type of O intercalation are believed to occur. The absorption peak with the lowest activation enthalpy, H/k(B) = 5600 K, is visible at lowest values of delta and is attributed to the hopping of single interstitial O2- ions. The second process, with a slightly slower dynamics, appears at higher values of delta and soon becomes preponderant over the former process. The latter process is proposed to be due to stable pairs of O atoms and is put in connection with the formation of partially covalent bonds between interstitial and apical oxygen; such bonds would reduce the doping efficiency of excess O at increasing delta. The geometry of the interstitial O defect is discussed. O 1998 Published by Elsevier B.V. B.V. All rights reserved.

Fluctuating commutative geometry

We use the framework of noncommutative geometry to define a discrete model for fluctuating geometry. Instead of considering ordinary geometry and its metric fluctuations, we consider generalized geometries where topology and dimension can also fluctuate. The model describes the geometry of spaces with a countable number n of points. The spectral principle of Connes and Chamseddine is used to define dynamics. We show that this simple model has two phases. The expectation value , the average number of points in the universe, is finite in one phase and diverges in the other. Moreover, the dimension delta is a dynamical observable in our model, and plays the role of an order parameter. The computation of is discussed and an upper bound is found, < 2. We also address another discrete model defined on a fixed d = 1 dimension, where topology fluctuates. We comment on a possible spontaneous localization of topology.