Os três princípios e as doenças: a visão de dois filósofos químicos

Paracelsus (1493 - 1541) developed a theory about three principles (sulphur, mercury, and salt) that would constitute matter, and whose mutual interactions within man's body could cause diseases. This paper discusses the influence of this theory on the work of two chemical philosophers. Oswald Crollius (1560 - 1609) considered that the conceptions of matter and disease were strongly related because of the macro - microcosm analogy, and classified diseases in sulphurean, mercurial and saline. On the other hand, J. B. Van Helmont (1579 - 1644) stated that sulphur, mercury, and salt were not true principles, and that every disease would have a specific origin. Instead of the principles, Van Helmont put the Archeus at the center of both his medical and matter theories.

O impacto do PADCT na química brasileira: uma visão acadêmica

An appraisal has been conducted of the impact PADCT (Support Program for Scientific and Technological Development) has caused on brazilian Chemistry and Chemical Engineering over a ten years period (1985-1995). During this time PADCT invested US$ 87.5 million dollars to support both scientific and technolgical development of chemistry. The main results, from an academic point of view, has been the strengthening of support services for academic research, including libraries and analytical facilities, and a consequent increase of the number and quality of human resources trained at the graduate level as well as a significant increase in the number of scientific publications.

As primeiras vinte reuniões anuais da SBQ: uma visão da evolução da química no Brasil

An analysis of the different activities carried out during the first twenty annual meetings (1978-1997) of the Brazilian Chemical Society (SBQ) is presented. The number of papers in the abstract book increased from around 300 in the biennium 78/79 to around 1230 in 96/97. The papers contained in the different sections of the abstract book in the 1st (1978), 10th (1987) and 19th (1996) annual meetings were grouped according to the regions of Brazil the authors' institutions were from, or abroad, and also considering whether the paper came from one institution or was a collaboration between two or more institutions. The relative contribution of the southeastern and northern regions decreased from 77% and 3.0% of the total in 1978 to 63% and 1.2% in 1996, respectively, while those of the northeastern, southern and midwestern regions increased from 12%, 4.8% and 0.6% to 15%, 13%, and 2.6%, respectively; the relative contribution of institutions from abroad also increased from 2.4% to 4.0%. Chemistry of Natural Products and Organic Chemistry decreased their relative contribution from around 55% in 1978 to around 28% in 1996, an evolution towards a more balanced development of the different areas of chemistry in Brazil.

Estudo químico-computacional da reatividade de aziridinona e diaziridinona através de cálculos semi-empíricos

The results of semiempirical molecular orbital calculations performed on aziridinone and diaziridinone employing the MNDO, AM1, and PM3 molecular models are presented. The AM1 method, which best reproduces ground-state molecular properties, is used to calculate electronic parameters and the use of these parameters for the evaluation of reactivity is discussed.

Uma visão das tendências e perspectivas em eletrocromismo: a busca de novos materiais e desenhos mais simples

Some aspects of electrochromism phenomena are presented in this review paper. A deep literature revision about the subject dealing with materials and device configurations developed in the last years, is presented. Great efforts of the scientific community have been done in this field. On the other hand, new electrochomic devices based on reversible deposition of metals are specially emphasized here. These devices present many advantages such as simple operation and construction and they have also shown high cycling rates. These factors make them suitable for application in display industry. In this way, many concepts used in the developement of electrodeposition baths are very useful for the improvement of these new devices; specially, all knowledge about the use of additives for modifying films microstructure and morfology.

Aplicació de tècniques de pensament computacional en aules escolars

En el present article es planteja quins mecanismes existeixen per aplicar el pensament computacional en les aules escolars i s'analitzarà com s'està duent a terme aquesta implantació en diferents països. Finalment, es proposa i es desenvolupa una aplicació web basada en eines de programari lliure per tal d'introduir als infants alguns dels fonaments del pensament computacional a les seves aules.

Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitude of the free energy obtained from this simulation did not permit us to conclude that urea is non-planar in water.

Espectrometria de absorção atômica com atomização eletrotérmica em filamento de tungstênio: uma re-visão crítica

In this review it is presented some aspects of electrothermal atomic absorption spectrometry with tungsten coil (ETAW-AAS) since its beginning until the present days as well as the perspectives for this technique. Some aspects concerning its development and theoretical concepts are discussed. The analytical figures of merit such as limit of detection (LD), characteristic mass (m0), relative standard deviation (RSD), accuracy and precision are evaluated, compared and discussed considering published works. It is also evaluated its advantages, applications, limitations and instrumental development. The use of diode laser as radiation source and its perspectives to ETAW are also discussed.

Técnicas de análise do perfil de execução e otimização de programas em química computacional

In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.

Novas estratégias terapêuticas para o tratamento da depressão: uma visão da química medicinal

Depression is a widespread humor disturbance promoted mainly by depletion of biogenic neurotransmitter amines involved in the CNS synapses. Effective drug treatments for depression have been available for more than forty years. Despite its remarkable structural diversity, this paper discuss under the medicinal chemistry point of view, all different classes of "monoamine based" antidepressant drugs, emphasizing the rational design, structure-activity relationships (SAR), biotransformation and physico-chemical properties related with antidepressant activity and molecular mechanism of action.

Estudi i simulació aerodinàmica amb programari de dinàmica de fluids computacional (CFD) en un model bàsic de vehicle de competició de la categoria CM (curses de muntanya)

Aquest projecte té com a objectiu la simulació numérica de la carrosseria d’ un vehicle de curses de muntanya de categoria CM

Qual o sítio de reação? Um experimento computacional

A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed.

Avaliação de contaminação ambiental causada por poluentes orgânicos persistentes utilizando simulação computacional

Environmental concern is growing in the current days and there is global agreement to banish production and use of persistent organic pollutants (POP). The synthetic insecticides chlordecone and mirex, classified as POPs, have similar structures and they are potentially toxic. This work uses properties and physicochemical constants related to the pesticides and computational simulation to evaluate the leach phenomenon and persistency in soil. The largest tendency of persistence of the compound is found to be in the surface of soil, but even low concentration in water represents a high risk due to bioaccumulation in adipose tissue.

Reatividade em reações de Diels-Alder: uma prática computacional

A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of cycloenones were evaluated. The calculations were made using HF/STO-3G and B3LYP/6-31+G(d,p) methods. The FMO based indexes are in agreement with the experimentally observed reactivity order. NBO - Natural Bond Orbitals - analysis was used to ascertain the effect of C=C substituents on the dienophile reactivity.

Usando um Jogo Digital na Sala de Aula do Ensino Fundamental: Visão dos Professores

A digital game was created as a resource for cognitive learning and afterwards it was used in primary schools in order to survey its active users. The methods used to recollect data were observation, in-depth interviews and focus groups. The main target of this study is to collect points of view of different primary school teachers. Conclusions show us how the group of study members perceive the use of digital games in the classroom.