Microstructure evolution in hot worked and Annealed Magnesium Alloy AZ31

The present work examines the microstructure that evolves during the annealing of hot worked magnesium alloy AZ31. First, the influences of deformation and annealing conditions on the microstructures are assessed. It is found that the annealing behaviour is consistent with what one would expect for a recrystallization type reaction. Whilst both the deformation and annealing conditions influence the time required to reach a stable annealed microstructure, the grain size attained is governed solely by the prior deformation conditions employed. At the highest temperature and strain rate examined, the rate of recrystallization is quite high and the grain size was found to be approximately double when annealed for only 1 s prior to quenching. Finally, semi-empirical equations are developed to predict the kinetics of recrystallization, as well as the evolution of grain size, during annealing.

Solar photocatalytic oxidation system for colour removal in dyeing effluent

The effectiveness of various photocatalysts including titanium dioxide and other oxidants was investigated in a solar powered UV photocatalytic oxidation system for colour removal in dyeing effluent. A semi-empirical constant model and guidelines were developed to assist the design and to evaluate the full scale of the system.

Optimization of mixing parameters through a water model for metal matrix composites synthesis

The influence of the mixing parameters on the synthesis of Al–SiCp reinforced metal matrix composites (MMCs) by the stir casting technique is investigated through a water model. The effects of some important mixing parameters such as impeller blade angle, rotating speed, direction of impeller rotation and effect of baffles are investigated and optimized. The results have shown that the axial concentration variation of natural graphite during stirring in the presence of four vertical baffles is 1.0 wt% against in the absence of baffles it is increased to 2.3 wt%. The variations observed in natural graphite concentration in water during mixing are in close agreement with the earlier modeling and limited experimental studies reported on the real molten aluminum–SiC system. Semi-empirical correlations arrived at between the dimensionless numbers for stirred water – natural graphite slurries are Po = Re−0.0545 Fr−1.099 and Po = Re−0.0219 Fr−1.0382 for clockwise and counter clockwise rotation respectively.

A new solution method for homogenization of effective properties of electromagnetic honeycombs

In this paper, an analytical model and its new numerical solution using the homogenization method are developed to determine the effective electromagnetic characteristics of honeycombs. Based on the proposed solution method, the electromagnetic properties are obtained by employing the multi-scale homogenization theory and periodical electric (magnetic) potential boundary conditions. Further, the effect of geometry of honeycomb's unit cell on effective electromagnetic properties is investigated with the use of the proposed method. The numerical results are compared with analytic results using the Smith-Scarpa's semi-empirical formula.

Mathematical modelling of deep bed filtration

Numerous mathematical models have been developed to evaluate both initial and transient stage removal efficiency of deep bed filters. Microscopic models either using trajectory analysis or convective-diffusion equations were used to compute the initial removal efficiency. These models predicted the removal efficiency under favorable filtration conditions quantitatively, but failed to predict the removal efficiency under unfavorable conditions. They underestimated the removal efficiency under unfavorable conditions. Thus, semi-empirical formulations were developed to compute initial removal efficiencies under unfavorable conditions. Also, correction for the adhesion of particles onto filter grains improved the results obtained for removal efficiency from the trajectory analysis. Macroscopic models were used to predict the transient stage removal efficiency of deep bed filters. O’Melia and Ali’s model assumed that the particle removal is due to filter grains as well as the particles that are already deposited onto the filter grain. Thus, semi-empirical models were used to predict the ripening of filtration. Several modifications were made to the model developed by O’Melia and Ali to predict the deterioration of particle removal during the transient stages of filtration. Models considering the removal of particles under favorable conditions and the accumulation of charges on the filter grains during the transient stages were also developed. This paper evaluates those models and their applicability under different operating conditions of filtration.

Mathematical modelling of downflow floating medium filter (DFF) with in-line flocculation arrangement

A laboratory-scale set-up consisting of rapid mixing device and floating medium filter was used to study the use of a downflow floating medium filter (DFF) with an in-line flocculation arrangement as a static flocculator and a prefilter. The semi-empirical mathematical model formulated incorporates flocculation within the filter, particle/floc attachment onto the filter and the detachment of flocs from the medium. The mathematical model for filtration takes into account the expansion of the filter bed. The removal efficiency of DFF and headless development were successfully simulated for different conditions of filtration velocity, filter depth and influent suspended solids (SS). The values of attachment coefficient a(p)β and headless coefficient β1 were found to be independent of filtration velocity, filter depth and influent SS concentration.

Deep bed filtration : mathematical models and observations

Numerous mathematical models have been developed to evaluate both initial and transient stage removal efficiency of deep bed filters. Microscopic models either using trajectory analysis or convective diffusion equations were used to compute the initial removal efficiency. These models predicted the removal efficiency under favorable filtration conditions quantitatively, but failed to predict the removal efficiency under unfavorable conditions. They underestimated the removal efficiency under unfavorable conditions. Thus, semi-empirical formulations were developed to compute initial removal efficiencies under unfavorable conditions. Also, correction for the adhesion of particles onto filter grains improved the results obtained for removal efficiency from the trajectory analysis. Macroscopic models were used to predict the transient stage removal efficiency of deep bed filters. The O’Melia and Ali1 model assumed that the particle removal is due to filter grains as well as the particles that are already deposited onto the filter grain. Thus, semi-empirical models were used to predict the ripening of filtration. Several modifications were made to the model developed by O’Melia and Ali to predict the deterioration of particle removal during the transient stages of filtration. Models considering the removal of particles under favorable conditions and the accumulation of charges on the filter grains during the transient stages were also developed. This article evaluates those models and their applicability under different operating conditions of filtration.

Influence of particle size and size distribution in deep bed filtration and dynamic microfiltration

Particle size and size distribution is an important parameter in solid liquid separation process especially in granular bed filtration and in dynamic microfiltration. This paper discusses their effects on the above processes from extensive experimental data obtained. In granular bed filtration, the experimental results showed that the initial efficiency follows the pattern reported by previous experimental and theoretical studies, i.e., lower efficiency for particles which fall in the range of critical size of 1 m. However, the particle removal during the transient stage increased with an increase in particle size for the range of sizes studied. An attempt was made to quantify these effects in granular bed filtration using semi-empirical approach. In dynamic membrane filtration also, the particle size plays a major role in the retention. However, despite the relative thickness of the membrane (compared to particle size) dynamic microfiltration appears more as a sieving process; the retention is mainly related to the largest pore size.

Estudo do comportamento de fundações superficiais assentes em solos tratados

Este trabalho é parte integrante de uma linha de pesquisa destinada ao estudo de viabilidade técnica de melhoramento artificial de camadas de solo. Objetiva-se com este trabalho contribuir para a viabilização de uso de solos melhorados para suporte de fundações superficiais. O estudo baseou-se em resultados experimentais de provas de carga em placas circulares de 0,30m e 0,60m de diâmetro sobre camadas de solo melhorado com cimento (teor de 5%) de 0,15m, 0,30111 e 0,60m de espessura. Os diâmetros das placas (D) e as espessuras das camadas de solo melhorado com cimento (H) foram fixados de forma a obter-se três valores distintos da relação H/D, correspondendo a 0,5, 1 e 2. Os resultados, representados adimensionalmente através de relações entre a tensão normalizada e o recalque relativo, demonstram a influência da espessura da camada de solo melhorado no comportamento de fbndações superficiais submetidas a carregamento vertical. Uma correlação de natureza semiempirica é desenvolvida de forma a permitir a previsão da magnitude de recalques e tensões de ruptura de sapatas a partir de resultados de ensaios de placa. Foram também avaliados a aplicabiidade de modelos analíticos para fundações superficiais assentes em perfis de solos não homegêneos com características coesivo-fnccionais. Neste sentido, apresenta-se urna comparação quantitativa e qualitativa entre os diversos métodos de previsão da capacidade de suporte e recalques, bem como uma validação das proposições através de comparações entre resultados calculados e medidos experimentalmente em campo. Os principais resultados obtidos na pesquisa são: [a] melhora de desempenho das fundações quando apoiadas em solos tratados, [b] dificuldade de previsão das cargas de ruptura e níveis de recalques em fundações apoiadas em solos estratifcados através de métodos analíticos, refletindo a complexidade deste problema de interação solo-estrutura e [c] desenvolvimento de uma metodologia semi-empírica para estimativa do comportamento de fùndações superíiciais com base em resultados de ensaios de placa.

Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Laminados compósitos de PRFV: efeitos da descontinuidade geométrica e do envelhecimento ambiental acelerado

The growing demand in the use of composite materials necessitates a better understanding of its behavior related to many conditions of loading and service, as well as under several ways of connections involved in mechanisms of structural projects. Within these project conditions are highlighted the presence of geometrical discontinuities in the area of cross and longitudinal sections of structural elements and environmental conditions of work like UV radiation, moisture, heat, leading to a decrease in final mechanical response of the material. In this sense, this thesis aims to develop studies detailed (experimental and semi-empirical models) the effects caused by the presence of geometric discontinuity, more specifically, a central hole in the longitudinal section (with reduced cross section) and the influence of accelerated environmental aging on the mechanical properties and fracture mechanism of FGRP composite laminates under the action of uniaxial tensile loads. Studies on morphological behavior and structural degradation of composite laminates are performed by macroscopic and microscopic analysis of affected surfaces, in addition to evaluation by the Measurement technique for mass variation (TMVM). The accelerated environmental aging conditions are simulated by aging chamber. To study the simultaneous influence of aging/geometric discontinuity in the mechanical properties of composite laminates, a semiempirical model is proposed and called IE/FCPM Model. For the stress concentration due to the central hole, an analisys by failures criteria were performed by Average-Stress Criterion (ASC) and Point-Stress Criterion (PSC). Two polymeric composite laminates, manufactured industrially were studied: the first is only reinforced by short mats of fiberglass-E (LM) and the second where the reinforced by glass fiber/E comes in the form of bidirectional fabric (LT). In the conception configurations of laminates the anisotropy is crucial to the final mechanical response of the same. Finally, a comparative study of all parameters was performed for a better understanding of the results. How conclusive study, the characteristics of the final fracture of the laminate under all conditions that they were subjected, were analyzed. These analyzes were made at the macroscopic level (scanner) microscope (optical and scanning electron). At the end of the analyzes, it was observed that the degradation process occurs similarly for each composite researched, however, the LM composite compared to composite LT (configurations LT 0/90º and LT ±45º) proved to be more susceptible to loss of mechanical properties in both regarding with the central hole as well to accelerated environmental aging

Análise da indução de fluxo de ar por convecção livre em chaminé solar

Experiments were performed to study the effect of surface properties of a vertical channel heated by a source of thermal radiation to induce air flow through convection. Two channels (solar chimney prototype) were built with glass plates, forming a structure of truncated pyramidal geometry. We considered two surface finishes: transparent and opaque. Each stack was mounted on a base of thermal energy absorber with a central opening for passage of air, and subjected to heating by a radiant source comprises a bank of incandescent bulbs and were performed field tests. Thermocouples were fixed on the bases and on the walls of chimneys and then connected to a data acquisition system in computer. The air flow within the chimney, the speed and temperature were measured using a hot wire anemometer. Five experiments were performed for each stack in which convective flows were recorded with values ranging from 17 m³ / h and 22 m³ / h and air flow velocities ranging from 0.38 m / s and 0.56 m / s for the laboratory tests and air velocities between 0.6 m/s and 1.1m/s and convective airflows between 650 m³/h and 1150 m³/h for the field tests. The test data were compared to those obtained by semi-empirical equations, which are valid for air flow induced into channels and simulated data from 1st Thermodynamics equation. It was found that the chimney with transparent walls induced more intense convective flows than the chimney with matte finish. Based on the results obtained can be proposed for the implementation of prototype to exhaust fumes, mists, gases, vapors, mists and dusts in industrial environments, to help promote ventilation and air renewal in built environments and for drying materials, fruits and seeds

Topliss method in the optimization of salicylic acid derivatives as potential antimycobacterial agents

The Topliss method was used to guide a synthetic path in support of drug discovery efforts toward the identification of potent antimycobacterial agents. Salicylic acid and its derivatives, p-chloro, p-methoxy, and m-chlorosalicylic acid, exemplify a series of synthetic compounds whose minimum inhibitory concentrations for a strain of Mycobacterium were determined and compared to those of the reference drug, p-aminosalicylic acid. Several physicochemical descriptors (including Hammett's sigma constant, ionization constant, dipole moment, Hansch constant, calculated partition coefficient, Sterimol-L and -B-4 and molecular volume) were considered to elucidate structure-activity relationships. Molecular electrostatic potential and molecular dipole moment maps were also calculated using the AM1 semi-empirical method. Among the new derivatives, m-chlorosalicylic acid showed the lowest minimum inhibitory concentration. The overall results suggest that both physicochemical properties and electronic features may influence the biological activity of this series of antimycobacterial agents and thus should be considered in designing new p-aminosalicylic acid analogs.

Cruzain inhibition by hydroxymethylnitrofurazone and nitrofurazone: investigation of a new target in Trypanosoma cruzi

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

Molecular Modeling Suggests Cruzain Specificity for Peptide Primaquine Prodrugs

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