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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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In this study, it will be investigated the diffusion of critical elements, namely, carbon (C) and iron (Fe), into a steel substrate (Impax Supreme) during the diamond chemical vapour deposition (CVD) process. The substrate temperature was varied from 700 to 850oC by plasma power manipulations to enable the correlation of substrate temperature with diffusion length and depth of the above mentioned critical elements into steel during film growth conditions. Methane concentration is also a parameter which has been considered during the parametric analysis. The crystalline compounds formed during the diamond growth process are studied using XRD analysis. In addition, SIMS technique is used with depth profiling to monitor the diffusion of elements during the process. The results obtained enabled to improve traditional understanding about the mechanisms relating to diamond deposition on steel substrates using CVD processes.

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Ethylcellulose/methylcellulose blends were produced using different precipitation techniques and impregnated with naproxen, a non-steroidal anti-inflammatory drug (NSAID). Solvent-evaporation technique was used not only for the preparation of ethylcellulose/methylcellulose microspheres but also to encapsulate naproxen. Supercritical fluid (SCF) impregnation was also performed to prepare naproxen loaded microspheres. The microspheres, impregnated by the SCF technique, were prepared both by solvent-evaporation and by a supercritical antisolvent (SAS) process. In vitro release profiles at pH 7.4 and 1.2, of naproxen-loaded microspheres were evaluated and the results were modelled Fick's law of diffusion and Power law. Miscrospheres prepared by supercritical antisolvent have a higher loading capacity and present a slower release profile. The systems studied present a release mechanism controlled by drug diffusion which complies Fick's law of diffusion. © 2005 Elsevier B.V. All rights reserved.

The supercritical antisolvent (SAS) technique was used to prepare ethyl cellulose/methyl cellulose blends, two biocompatible polymers commonly used as drug carriers in controlled delivery systems. Ethyl cellulose is widely used as a drug carrier. The drug release of the delivery devices can be controlled to some extent by addition of a water-soluble or water swellable polymer, such as methyl cellulose. This leads to the solubility enhancement of poorly water-soluble molecules. SAS experiments were carried out at different operational conditions and microspheres with mean diameters ranging from 5 to 30 $μ$m were obtained. The effect of CO2 and liquid flow, temperature and pressure on particle size and particle size distribution was evaluated. The microspheres were precipitated from a mixture of dichloromethane (DCM) and dimethylsulfoxide (DMSO) (4:1 ratio). The best process conditions for this mixture were according to our study 40°C and 80 bar. © 2006 Elsevier B.V. All rights reserved.

Mass sorption and diffusion coefficients in one acrylate biocompatible copolymer contacted with supercritical (sc) carbon dioxide are reported. Equilibrium solubility of dense carbon dioxide in poly(methylmethacrylate-co-ethylhexylacrylate-co-ethyleneglycoldimethacr ylate) (P(MMA-EHA-EGDMA)) was studied by a gravimetric method in a temperature range from 308 to 323 K and a pressure range from 10.0 to 20.0 MPa. The cross-linked copolymer presented Fickian behavior and Fick's diffusion model was applied to determine the amount of carbon dioxide present and the diffusion coefficients. Diffusion coefficients for the sorption under supercritical conditions and desorption at ambient conditions were determined and compared. Samples of P(MMA-EHA-EGDMA) with different thickness were used for comparison of the maximum sorption degree. Polymerization conditions were also varied in order to evaluate the influence of the molecular weight of the copolymer in the CO2 sorption process. To investigate the possibility of impregnating this acrylate copolymer with an anti-inflammatory drug, a preliminary experiment was performed. © 2005 Elsevier B.V. All rights reserved.

Herein the preparation of molecularly imprinted polymers (MIPs) using supercritical fluid technology is evaluated. Poly(diethylene glycol dimethacrylate), polyDEGDMA, was synthesised in supercritical carbon dioxide (scCO2) using a carboxylic acid end-capped perfluoropolyether oil as stabiliser. Polymerisations were carried out in the presence of different concentrations of two different template drug molecules, salicylic acid and acetylsalicylic acid. Results suggest that molecular imprinted polymers were successfully prepared by supercritical polymerisation and then impregnated with the template in order to prepare controlled release systems. © 2006 Elsevier B.V. All rights reserved.

The seismic retrofit of reinforced concrete columns with FRP jackets has received a considerable increment in recent years due the high strength-weight and stiffness-weight ratios of FRP compared to other materials. The FRP outer shell also contributes to prevent or delay environmental degradation of the concrete and corrosion of the steel reinforcement. An experimental program conducted in order to analyze the behavior of reinforced concrete columns jacketed with FRP composites or repaired with polymeric concrete and subjected to axial compression and cyclic horizontal loads is described. The dimensions of the cylindrical columns were 1500 mm height by 250 mm diameter. The influence of various parameters on the response, including the type of confining material and the number of FRP layers, is reported. The results of the tests are shown and interpreted.

Flexibilisation and complexification of working places, due to the information technologies, requires an holistic approach to the labour reality, in an integrative and wide perspective of different scenarios and operational contexts. Such new changes implies the development of new personal and professional features that are beyond the restrict frame of the autonomous, discrete and specialised work. The knowledge needed for the work in organisations can be searched in the working processes modelling. And that can be a constructive basis of a “knowledge map”. Thus, are described the activities of different working processes, and that induces the emergence of a group of informations (indicators) necessary to the construction of each competence that supports the execution of those processes. This action even allows the existence of possible gaps in the strategies of long-life education and training. They assume more and more a critical support to the need of updating and maintenance of professional competences. How to identify and operationalise the professional competences in a working complex system is one of the main issues in this paper. The case study presented in this paper is refered to the air traffic control and it presents the methodology used for the identification and validation of a group of structuring professional competencies that are evident in a complex working system.

The paper reports experimental and numerical simulation of ballistic impact problems on thin composite laminated plates reinforced with Kevlar 29. Ballistic impact was imparted with simulated fragments designed in accordance with STANAG-2920 on plates of different thickness. Numerical modelling was developed and used to obtain an estimate for the limit perforation velocity V50 and simulate failure modes and damage. Computations were carried out using a commercial code based on nite differences and values obtained are compared with the experimental data to evaluate the performance of the simulation. Good correlation between computational simulation and experimental results was achieved, both in terms of deformation and damage of the laminates. Future work is advanced to include the interposition of an outer ceramic layer as well as examining the influence of dry-wet and temperature cycles on the mechanical strength of the plates and their temporal evolution under accelerated ageing.

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A general model for the design and planning of closed-loop supply chains is proposed. The model is both strategic and tactical in nature, containing two levels of decisions: the location of facilities and the planning of production, storage and distribution. Its mathematical formulation is solved using a standard Branch and Bound technique. The model applicability and accuracy are studied on a modified version of an already published case study.

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