O impacto do PADCT na química e engenharia química

Among all activities related to the management of science and technology in Brazil, program monitoring and evaluation is certainly one of the less developed and most needed. There are no universal methodologies that can be applied. In essence programs can be evaluated by relating their achievements to pre-established goals. A second strategy is to compare programs similar in nature, utilizing as reference common indicators. Finally programs can be evaluated by their socio-economic impact comparing investments to outcomes. All strategies mentioned require appropriate program design monitoring and expert independent evaluation. In Brazil as in many other countries including developed ones this activity is complicated by the fact that programs vary widely in their scope and goals. In Brazil program designs often do not specify clearly their purposes and output indicators, many are not monitored properly which makes evaluation difficult. Consequently science and technology programs are difficult to be compared to each other, and even evaluated on the basis of pre-established goals. In PADCT monitoring and evaluation proved to be the most challenging activities. Two lessons however were learnt. One is that the process of monitoring and evaluation has to be continuously exposed to criticism to be perfected; and the second is that the evaluation process must not be exhausted shortly after investments since translation of scientific knowledge into industrial applications may prove to be a lengthy process. In this exercise we certainly do not pretend to evaluate the QEQ subprogram but to organize some of the information produced by different sources related to this subject, including the PADCT administration. We use somewhat each strategy described: compare the outputs of the QEQ to predetermined proposed goals (particularly in PADCT II), compare the QEQ to other PADCT subprograms, and specify some outputs in terms of technological and industrial applications. Finally, we utilize this opportunity to discuss science and technology M&E in general and the complexity of developing this area in Brazil.

Excitação eletrônica das moléculas de metacrilato de metila e estireno na região do ultravioleta de vácuo

Angle-resolved electron energy-loss spectra have been measured for the methyl methacrylate (MMA) and styrene molecules in the 0 - 50 eV energy range. The spectra have been obtained at 1 keV incident energy, with an energy resolution of 0.8 eV and covering an angular range of 2.0 to 7.0 degrees. Within our knowledge, this is the first gas-phase excitation spectrum for MMA and styrene in this energy range. The spectra of MMA at small scattering angles are dominated by an intense peak at 6.7 eV followed by a broad band centered at about 16 eV. In the case of styrene, six bands can be observed in the spectra. Based on the angular behaviour of the excitation spectra of these molecules, the low-lying peaks observed are considered to be associated predominantly with dipole-allowed processes. In both cases, new bands can be observed for excitation energies greater than 20 eV. This could be associated with dipole-forbidden transitions to shake-up and doubly-excited states.

Economia de átomos, engenharia molecular e catálise organometálica bifásica: conceitos moleculares para tecnologias limpas

For economical and ecological reasons, synthetic chemists are confronted with the increasing obligation of optimizing their synthetic methods. Maximizing efficiency and minimizing costs in the production of molecules and macromolecules constitutes, therefore, one of the most exciting challenges of synthetic chemistry. The ideal synthesis should produce the desired product in 100% yield and selectivity, in a safe and environmentally acceptable process. In this highlight the concepts of atom economy, molecular engineering and biphasic organometallic catalysis, which address these issues at the molecular level for the generation of "green" technologies, are introduced and discussed.

A criação do curso de engenharia química na escola nacional de química da universidade do Brasil

The goal of this work was to establish the origins of the chemical engineering course at the National School of Chemistry of the University of Brazil (at present, the School of Chemistry of the Federal University of Rio de Janeiro). There was a previous Industrial Chemistry course at the Higher School of Agriculture and Veterinary, established in 1920, following the French model. This course was the basis of the creation of the National School of Chemistry in 1933. During the 1940s, teachers and students claimed for a new course in true connection with the needs of the country and to reach full valorization of their job. The structure of the new Chemical Engineering course was approved in 1946 and the first class begun in 1952. This course was of great importance during the Brazilian industrial development during the 1950s and 1960s.

TitGer: uma planilha eletrônica para simulação de titulação de mistura de compostos polipróticos

The aim of this paper is to present a simple way of treating the general equation for acid-base titrations based on the concept of degree of dissociation, and to propose a new spreadsheet approach for simulating the titration of mixtures of polyprotic compounds. The general expression, without any approximation, is calculated a simple iteration method, making number manipulation easy and painless. The user-friendly spreadsheet was developed by using MS-Excel and Visual-Basic-for-Excel. Several graphs are drawn for helping visualizing the titration behavior. A Monte Carlo function for error simulation was also implemented. Two examples for titration of alkalinity and McIlvaine buffer are presented.

Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL

EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems.

Determinação de misturas de sulfametoxazol e trimetoprima por espectroscopia eletrônica multivariada

In this work a multivariate spectroscopic methodology is proposed for quantitative determination of sulfamethoxazole and trimethoprim in pharmaceutical associations. The multivariate model was developed by partial least-squares regression, using twenty synthetic mixtures and the spectral region between 190 and 350 nm. In the validation stage, which involved the analysis of five synthetic mixtures, prediction errors lower that 3% were observed. The predictive capacity of the multivariate models is seriously affected by spectral changes induced by pH variations, a fact that acquires a great significance in the analysis of real samples (pharmaceuticals) that contain chemical additives.

Uma abordagem simplificada do método Monte Carlo Quântico: da solução de integrais ao problema da distribuição eletrônica

The paper presents an introductory and general discussion on the quantum Monte Carlo methods, some fundamental algorithms, concepts and applicability. In order to introduce the quantum Monte Carlo method, preliminary concepts associated with Monte Carlo techniques are discussed.

Preparação e caracterização de blendas de quitosana/poli(álcool vinílico) reticuladas quimicamente com glutaraldeído para aplicação em engenharia de tecido

In this study, novel Chitosan/PVA based films were chemically crosslinked by glutaraldehyde, under pH=(4,00 ±0,05), in order to achieve structures tailored for wound tissue engineering applications. Both precursors and developed films were characterized by FTIR, SEM and XRD in order to determine the presence of chemicals groups and nanostructural order, respectively. The results have shown that the glutaraldehyde crosslinking have altered the crystallinity of pure chitosan and the increase on the C=N bands and simultaneous decrease on NH2 bands suggested that Chitosan/GA crosslinking has preference to occur in carbon-2 of the saccharide ring by the Schiff's base reaction. Also, FTIR spectroscopy clearly showed that crosslinking has also taken place with blends of PVA and chitosan. The mechanical properties presented high degree dependence with on the increase of the content of chitosan and glutaraldehyde. The results have indicated that, by controlling the ratio [PVA]/[chitosan] in the blends and the extent of chemical crosslinking, it was possible to tailor the hybrid network produced aiming to obtain properties of interest for the specific application.

Avaliação de uma proposta contextualizada sobre o ensino de polarimetria nos cursos de farmácia e engenharia de alimentos, na Universidade Federal do Ceará

This work deals with an evaluation of an experimental application about polarimetry for pharmacy and food engineering courses. Foods obtained from the undergraduate students were used for demonstrating multidisciplinary concepts and these concepts were associated to the teaching of polarimetry. According to the results, the benefits of the contextualization are beyond the class and the undergraduating students became interested in control of quality of foods. From these results, it can be concluded that the experimental emphasis given is valid and creates motivation and interest for learning physico-chemistry, in comparison with the traditional methodology applied to teach polarimetry.

Efeitos da adição de átomos de Mn na rede do GaN via métodos de estrutura eletrônica

A computational method to simulate the changes in the electronic structure of Ga1-xMn xN was performed in order to improve the understanding of the indirect contribution of Mn atoms. This periodic quantum-mechanical method is based on density functional theory at B3LYP level. The electronic structures are compared with experimental data of the absorption edge of the GaMnN. It was observed that the indirect influence of Mn through the structural parameters can account for the main part of the band gap variation for materials in the diluted regime (x<0.08), and is still significant for higher compositions (x~0.18).

Simulação Monte Carlo de mecanismo de transferência de energia de excitação eletrônica: modelo de Perrin para a supressão estática da luminescência

A software based in the Monte Carlo method has been developed aiming the teaching of the Perrin´s model for static luminescence quenching. This software allows the student to easily simulate the luminescence decays of emissive molecules in the presence of quenching ones. The software named PERRIN was written for FreeBASIC compiler and it can be applied for systems where the molecules remain static during its excited state lifetime. The good agreement found between the simulations and the expected theoretical results shows that it can be used for the luminescence and excited states decay kinetic teaching.

Avaliação do perfil de dissolução de medicamentos utilizando-se espectroscopia eletrônica multivariada

In this work the evaluation of the dissolution profile of captopril-hydrochlorothiazide and zidovudine-lamivudine associations were carried out by multivariate spectroscopic method. The models were developed by partial least square regression from 20 synthetic mixtures using mean-centered spectral data. The external validation was accomplished with 5 synthetic mixtures shown mean prevision error of about 1%. Good agreement was observed in the analyses of commercial drugs (content uniformity and dissolution profile), considering the results obtained by the standard chromatographic method, with prevision error lower than 10%.

Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formalism. The quantum control model for population dynamics of the vibrational levels, based on pi-pulse theory, is applied. The results demonstrate that wavepackets with specific composition can be built with short infrared laser pulses and provide the basis for studies of H + HCl collision dynamics with infrared laser excitation.

Membranas de condução mista iônica e eletrônica (miec): composições, preparação e desempenho

This paper presents a review of different chemical compositions that are used in the production of mixed ionic-electronic conducting membranes with the perovskite structure. In these dense membranes, oxygen from the air is permeated through ionic and electronic processes, and high oxygen permeation fluxes are observed at high temperatures (800-900 ºC). Various membranes were compared for their performance and properties after being synthesized by different methods.