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Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.

Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed.

The thermoreactivity of a zinc acetate non-alkoxide solution used for the preparation of ZnO-based thin films was investigated in the temperature range 20-600°C by TG-DTA, XRD and SEM data. We found that the formation in air of ZnO crystallites from the sol-gel precursor occurs above 150°C simultaneously with the decomposition of an intermediary compound, most probably carbonate hydroxide (sciante and/or hydrozincite). At 200°C, the crystalline structure is well defined in terms of ZnO hexagonal lattice parameters, although residual organic compounds and water were not yet fully removed and an amorphous phase coexists. A kinetic investigation on the thermal decomposition of sol-gel precursor from DTA data using Kissinger differential equation is also presented. Apparent activation energy values of about. 100 kJ mol-1 corresponding to the non-isothermal decomposition of solid precursors in the temperature range 170-250°C have been found.

Wavelengths and oscillator strengths for all dipole-allowed fine-structure transitions in Zr III have been calculated within the Multi-Configuration Dirac-Fock method with QED corrections. These transitions are included in the spectrum of some chemically peculiar stars, like the B-type star Lupi observed by the Hubble space telescope. The results are compared to existing experimental and semi-empirical data.

Wavelengths and oscillator strengths for all dipole-allowed fine-structure transitions in Zr III have been calculated within the Multi-Configuration Dirac-Fock method with QED corrections. These transitions are included in the spectrum of some chemically peculiar stars, like the B-type star Lupi observed by the Hubble space telescope. The results are compared to existing experimental and semi-empirical data. Corr

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The technological evolution brought the society to a networked reality. New organizational forms are being created, towards a better response to market opportunities, both in terms of time-to-market and added-value creation. In this context the Collaborative Networked Organizations (CNO) paradigm appears as a good organizational form to attend market needs. To avoid the conventional barriers in the implementation of this new organizational form, education and training are very important activities, already building an international consensus. This paper surveys current work on teaching initiatives in the CNO area around the world.

Sauropods were the largest animals ever to walk the earth, and evolved several specializations in their limbs in order to support their body mass. Their legs became columnar and their manual digits became reduced and encapsulated in tissue to form a single weight-bearing unit in the derived sauropods. A new three-dimensionally preserved cast of a sauropod manus, found in the Upper Jurassic Lourinhã Formation, Portugal, demonstrates not only the shape, but also the actual movements of the sauropod manus during the stride. The manus cast is 32 cm deep, and show the manus to be hoof-shaped and lacking any impressions of individual digits, except for digit I, the pollex. Well preserved striations from skin on the sides of the cast show that the manus was covered in rough, tubercular skin. The width of the manus cast is consistent from top to bottom, demonstrating that the manus was brought down and lifted vertically before any parasaggital movement of the upper limb took place.

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The experimental results obtained in a wide range of temperatures, for polyethylene terephthalate, demonstrate that the apparent activation energy changes when the charging (polarization) time or the isothermal discharging time, prior to the final thermally stimulated discharge current measurement, are used as variable parameters. Consequently, the charging and/or discharging time can be used as a variable parameter to investigate the landscape of the apparent thermal activation energies. A continuous distribution of the traps in the range from 0.4 to 3 eV was observed. The experimental results demonstrate that there is a range of experimental conditions for which the thermal activation energy is independent of the experimental parameter values. This is the activation energy value which should be used to characterize a certain mechanism.

The experimental results obtained in a wide range of temperatures, for polyethylene terephthalate, demonstrate that the apparent activation energy changes when the charging (polarization) time or the isothermal discharging time, prior to the final thermally stimulated discharge current measurement, are used as variable parameters. Consequently, the charging and/or discharging time can be used as a variable parameter to investigate the landscape of the apparent thermal activation energies. A continuous distribution of the traps in the range from 0.4 to 3 eV was observed. The experimental results demonstrate that there is a range of experimental conditions for which the thermal activation energy is independent of the experimental parameter values. This is the activation energy value which should be used to characterize a certain mechanism.

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This paper discusses the electron transport in the n-type amorphous indium-zinc-oxygen system produced at room temperature by rf magnetron sputtering, under different oxygen partial pressures. The data show that the transport is not band tail limited, as it happens in conventional disordered semiconductors, but highly dependent on its ionicity, which explains the very high mobilities (≥ 60 cm 2 V -1 s -1) achieved. The room temperature dependence of the Hall mobility on the carrier concentration presents a reverse behaviour than the one observed in conventional crystalline/polycrystalline semiconductors, explained mainly by the presence of charged structural defects in excess of 4 × 10 10 cm -2 that scatter the electrons that pass through them. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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The present work reports results obtained from a series of preliminary experiments
aiming at complementing the current knowledge about the wear behaviour of centrifugally-cast
FGM Al/SiCp composites, through concurrent corrosion processes. Precursor MMC’s were
prepared by rheocasting, using 118.8 μm SiC particles and an Al-10Si–2.2 Mg alloy. Those MMC’s
were then molten and centrifugally cast in order to produce cylindrical FGMMC’s. Discs machined
from the top surface of each sample were tested against nodular cast iron pins, using an inverted
configuration pin-on-disc tribometer. Sliding tests took place at room temperature, over a 50000 m
sliding distance, with a sliding speed of 0.3 m s-1, under a 5 N normal load; both dry-sliding and
water-lubricated tests were performed. In order to elucidate the mechanisms involved, the wear
coefficients were calculated for each condition, and the samples were subjected to morphological
characterization via SEM/EDS. Concurrently, in the case of the water-lubrication tests, the
corrosion potential of the tribological pair was monitored. The results obtained show an increase in
material loss for the water-lubricated cases, although variations are registered depending on
reinforcing particle volume fraction. At the same time, the open circuit potential response of the
tribological pair may be correlated with the events of formation/destruction of the tribolayers.