Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Chemical characterization of tin-lead glazed pottery from the Iberian Peninsula and the Canary Islands: initial steps toward a better understanding of Spanish Colonial pottery in Americas

Majolica pottery was the most characteristic tableware produced in Europe during the Medieval and Renaissance periods. Because of the prestige and importance attributed to this ware, Spanish majolica was imported in vast quantities into the Americas during the Spanish Colonial period. A study of Spanish majolica was conducted on a set of 186 samples from the 10 primary majolica production centres on the Iberian Peninsula and 22 sherds from two early colonial archaeological sites on the Canary Islands. The samples were analysed by neutron activation analysis (NAA), and the resulting data were interpreted using an array of multivariate statistical approaches. Our results show a clear discrimination between different production centres, allowing a reliable provenance attribution of the sherds from the Canary Islands.

Classificação de cerâmicas arqueológicas da Bacia Amazônica

In order to elucidate the traditional classification of archaeological artefacts, a multielemental analytical method for characterisation of its micro and macro chemical constituents. combined with statistical multivariate analysis for classification, were used. Instrumental thermal neutron activation analysis, for elemental chemical determination, and three statistical methods: discriminant, cluster and modified cluster analysis were applied. The statistical results obtained for the samples from Iquiri, Quinari and Xapuri archaeological phases were in good agreement with the conventional archaeological classification. Iaco and Jacuru archaeological phase were not characterised as homogenous groups. Iquiri phase were the most distinct in relation to the other analysed groups. An homogeneous group for 54% collected samples at the Los Angeles site was also found, this could be characterised as a new archaeological phase.

Estudo arqueométrico de cerâmicas do Sítio Guará, Goiás, Brasil

There is no evidence of urban civilization in Brazilian prehistory; most inhabitants lived in tribal groupings, probably with regional economic integration among several independent tribes. There is little evidence of seasonal migrations between the coast and the inland of southern Brazil. Some specialized horticulturists competed among themselves but other groups lived more isolated and probably peacefully, in the upper interfluvial regions. Chemical analysis of artifacts is a means of documenting traffic in particular materials and intraregional production and distribution, development of craft specialization and typological refinement among other issues. In this study we tested some possibilities in two different cultural contexts using the parametric k0 neutron activation analysis technique, which allowed the determination of elements: Al, As, Au, Ce, Cl, Co, Cr, Cs, Cu, Fe, Ga, K, La, Na, Rb, Sc, Ta, Ti, V and Zn.

Study of spin polarized nuclear matter and finite nuclei with finite range simple effective interaction

The properties of spin polarized pure neutron matter and symmetric nuclear matter are studied using the finite range simple effective interaction, upon its parametrization revisited. Out of the total twelve parameters involved, we now determine ten of them from nuclear matter, against the nine parameters in our earlier calculation, as required in order to have predictions in both spin polarized nuclear matter and finite nuclei in unique manner being free from uncertainty found using the earlier parametrization. The information on the effective mass splitting in polarized neutron matter of the microscopic calculations is used to constrain the one more parameter, that was earlier determined from finite nucleus, and in doing so the quality of the description of finite nuclei is not compromised. The interaction with the new set of parameters is used to study the possibilities of ferromagnetic and antiferromagnetic transitions in completely polarized symmetric nuclear matter. Emphasis is given to analyze the results analytically, as far as possible, to elucidate the role of the interaction parameters involved in the predictions.

Estudo da biodisponibilidade de metais nos sedimentos da Lagoa da Pampulha

The presence of metals in the sediments of Pampulha Lake was investigated in order to determine the bioavailability of metals in these sediments for the cultivation of vegetables such as lettuce. The chemical analyses of metals and As were accomplished by the k0 neutron activation technique. The plans for recovering this lake foresee the removal of the deposited sediments and transport of the discarded material to a specific area after the dam. The present study suggests that this strategy of discarding sediments doesn't imply any risk for the local population, in relation to the bioavailability of metals in these sediments.

Marcos da história da radioatividade e tendências atuais

The first days of radioactivity, the discoveries of X-rays, radioactivity, of alpha- and beta- particles and gamma- radiation, of new radioactive elements, of artificial radioactivity, the neutron and positron and nuclear fission are reviewed as well as several adverse historical marks, such as the Manhattan project and some nuclear and radiological accidents. Nuclear energy generation in Brazil and the world, as an alternative to minimize environmental problems, is discussed, as are the medicinal, industrial and food applications of ionizing radiation. The text leads the reader to reflect on the subject and to consider its various aspects with scientific and technological maturity.

Descrições estruturais cristalinas de zeólitos

Crystalline structures of zeolites can be studied using different representations: the internal symmetry obtained by X-Ray or neutron diffraction crystallography techniques or a systematic analysis of the basic structural units which can be arranged to build the geometries of each kind of zeolite. In this work the basic concepts of three building units, SBU (Secondary Building Units), SSU (Structural SubUnits) and PBU (Periodic Building Units) are presented. The properties of the resulting crystalline structures are discussed (pores, cavities, channels), describing the influence of each one of these properties in processes of physical-chemical interest. Representative case studies of known zeolite crystalline structures are also discussed in terms of their space group classification.

Composição elementar do material particulado presente no aerossol atmosférico do município de Sete Lagoas, Minas Gerais

The main objective of this study was the identification of sources generating particulate matter in the atmospheric aerosols of Sete Lagoas, Minas Gerais. The measurement of the mineral composition was accomplished by X-ray diffractometry and the elemental concentration by neutron activation analysis. The results showed that Al, Cl, Cu, Fe, K, Mg and Na are the predominant chemical elements in the total suspended particles (TPS). The presence of Na, Ba, Cl, Cu, Eu, Fe and Sm in those particles with aerodynamic diameter smaller than 10 µm (PM10), indicates that soil dust and ceramic and pig iron industries are the main sources of air quality degradation in the region.

Determinação de paládio em amostras biológicas aplicando técnicas analíticas nucleares

This study presents Pd determinations in bovine tissue samples containing palladium prepared in the laboratory, and CCQM-P63 automotive catalyst materials of the Proficiency Test, using instrumental thermal and epithermal neutron activation analysis and energy dispersive X-ray fluorescence techniques. Solvent extraction and solid phase extraction procedures were also applied to separate Pd from interfering elements before the irradiation in the nuclear reactor. The results obtained by different techniques were compared against each other to examine sensitivity, precision and accuracy.

Avaliação da biodegradação de matrizes porosas à base de hidroxiapatita para aplicação como fontes radioativas em braquiterapia

Porous ceramic materials based on calcium phosphate compounds (CPC) have been studied aiming at different biomedical applications such as implants, drug delivery systems and radioactive sources for brachytherapy. Two kinds of hydroxyapatite (HAp) powders and their ceramic bodies were characterized by a combination of different techniques (XRF, BET method, SEM, ICP/AES and neutron activation analysis - NAA) to evaluate their physico-chemical and microstructural characteristics in terms of chemical composition, segregated phases, microstructure, porosity, chemical and thermal stability, biodegradation and incorporation of substances in their structures. The results revealed that these systems presented potential for use as porous biodegradable radioactive sources able to be loaded with a wide range of radionuclides for cancer treatment by the brachytherapy technique.

Núcleos exóticos e síntese dos elementos químicos

We have around ninety chemical elements available in nature, which were produced mainly by nuclear reactions inside stars. The fusion reactions are the main synthesis process which generates the light and intermediate masses elements. The synthesis begins with the hydrogen burning reaching the region of iron mass nuclei. Heavier elements are synthesized by neutron capture processes, forming exotic nuclei with large neutron excess. These systems present characteristics very different from nuclei inside of stable atoms; they only occur in particular astrophysical environments or are produced artificially in special laboratory conditions. This work discusses some properties of the exotic nuclei and how they participate in the synthesis of elements.

UDP-N-acetilglicosamina enolpiruvil transferase: determinação dos estados de protonação de resíduos de aminoácidos do sítio ativo pelo método PM6

UDP-N-acetylglucosamine-enolpyruvyl transferase (MurA) catalyzes the reaction between phosphoenol pyruvate and UDP-N-acetylglucosamine. We present a theoretical approach using the semiempirical PM6 method for defining protonation state of three active site residues, K22, H125, and K160. Prior comparison with neutron diffraction data showed that PM6 accurately predicted protonation states of active site residues of b-trypsin and D-xylose isomerase. Using the same methodology with MurA crystallographic data, we conclude that when reaction intermediate is located at the active site, H125 and K22 are in protonated form and K160 in neutral form.

Suunnitelma WWW-palvelun monikanavaistamiseksi

Tämän diplomityön tavoitteena on kuvata suunnitelma, jossa alun perin WWW-ympäristöön kehitettyä palvelua muokataan siten, että palvelu skaalautuu mahdollisimman hyvin tulevaisuuden laajennuksiin. Selainpohjaisten palveluiden lisäksi esimerkiksi mobiili-palvelut ja erilaiset työpöytäsovellusintegraatiot ovat kasvattaneet suosiotaan. Samoin eri palveluiden välisestä yhteistoiminnasta on kasvanut merkittävä osa Internet-palveluiden loppukäyttäjilleen tarjoamaa palvelukokonaisuutta. Esimerkkejä WWW-palveluiden integroinneista päätelaitteille ovat hakukoneiden ja pikaviestimien mobiili-versiot, ja palveluiden yhteistoiminnasta erilaisten uutispalveluiden ja sosiaalisten palveluiden, kuten Facebook, väliset yhteisölinkitykset. Tässä diplomityössä selvitetään aluksi Internet-pohjaisten palveluiden kehitystä sekä tutustutaan tarkemmin palveluiden monikanavaisuuteen. Tämän jälkeen käydään läpi loppukäyttäjien saatavilla olevia päätelaitteita verkkoyhteyksineen ja WWW-palveluiden suunnittelumalleja. Suunnittelun lähtökohtana oli se, että erilaisten päätelaitteiden, päätelaitteiden ohjelmistojen ja käytössä olevien verkkoyhteyksien muodostamien palvelualustojen liittäminen palveluun olisi mahdollisimman yksinkertaista. Ja tukea uusien palvelualustojen käyttäjien ja sisällön sovittamista olemassa olevaan palveluun. Työn lopputuloksena on suunnitelma, joka pohjautuu välikerroksen rakentamiseen uusien palvelualustojen ja vanhan palvelun väliin. Palveluun tarjotaan välikerroksen kautta personoitu rajapinta luotetuille asiakkaille sekä kaikille avoin julkinen rajapinta. Välikerros suunniteltiin yksinkertaisella REST-arkkitehtuurityylillä, mikä mahdollistaa palvelun tarjonnan turvallisesti ja tehokkaasti. Tähän välikerrokseen lisätään käyttäjän- ja sisällönhallinnan komponentteja pitämään huolen palvelun eheydestä. Tämä diplomityö osoittaa, että oikealla arkkitehtuurilla suunniteltu monikerroksinen väliohjelmisto tarjoaa tehokkaan tavan integroida ja hallinnoida uusia alustoja.

Measurement systems of soil water matric potential and evaluation of soil moisture under different irrigation depths

The development of new methodologies and tools that enable to determine the water content in soil is of fundamental importance to the practice of irrigation. The objective of this study was to evaluate soil matric potential using mercury tensiometer and puncture digital tensiometer, and to compare the gravimetric soil moisture values obtained by tensiometric system with gravimetric soil moisture obtained by neutron attenuation technique. Four experimental plots were maintained with different soil moisture by irrigation. Three repetitions of each type of tensiometer were installed at 0.20 m depth. Based on the soil matric potential and the soil water retention curve, the corresponding gravimetric soil moisture was determined. The data was then compared to those obtained by neutron attenuation technique. The results showed that both tensiometric methods showed no difference under soil matric potential higher than -40 kPa. However, under drier soil, when the water was replaced by irrigation, the soil matric potential of the puncture digital tensiometer was less than those of the mercury tensiometer.