Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion

The present work describes the crystal structure, vibrational spectra, and theoretical calculations of ammonium salts of 3,5-bis-(dicyanomethylene)cyclopentane-1,2,4-trionate, (NH(4))(2)(C(11)N(4)O(3)) [(NH(4))(2)CV], also known as ammonium croconate violet. This compound crystallizes in triclinic P (1) over bar and contains two water molecules per unit formula. The crystal packing is stabilized by hydrogen bonds involving water molecules and ammonium cations, giving rise to a 3D polymeric arrangement. In this structure, a pi-stacking interaction is not observed, as the smaller centroid-centroid distance is 4.35 angstrom. Ab initio electronic structure calculations under periodic boundary conditions were performed to predict vibrational and electronic properties. The vibrational analysis was used to assist the assignments of the Raman and infrared bands. The solid structure was optimized and characterized as a minimum in the potential-energy surface. The stabilizing intermolecular hydrogen bonds in the crystal Structure were characterized by difference charge-density analysis. The analysis of the density of states of (NH(4))(2)CV gives an energy gap of 1.4 eV with a significant contribution of carbon and nitrogen 2p states for valence and conduction bands.

A two-dimensional fuzzy random model of soil pore structure

A new conceptual model for soil pore-solid structure is formalized. Soil pore-solid structure is proposed to comprise spatially abutting elements each with a value which is its membership to the fuzzy set ''pore,'' termed porosity. These values have a range between zero (all solid) and unity (all pore). Images are used to represent structures in which the elements are pixels and the value of each is a porosity. Two-dimensional random fields are generated by allocating each pixel a porosity by independently sampling a statistical distribution. These random fields are reorganized into other pore-solid structural types by selecting parent points which have a specified local region of influence. Pixels of larger or smaller porosity are aggregated about the parent points and within the region of interest by controlled swapping of pixels in the image. This creates local regions of homogeneity within the random field. This is similar to the process known as simulated annealing. The resulting structures are characterized using one-and two-dimensional variograms and functions describing their connectivity. A variety of examples of structures created by the model is presented and compared. Extension to three dimensions presents no theoretical difficulties and is currently under development.

Probing the pore wall structure of nanoporous carbons using adsorption

Hitherto, adsorption has been traditionally used to study only the porous structure in disordered materials, while the structure of the solid phase skeleton has been probed by crystallographic methods such as X-ray diffraction. Here we show that for carbons density functional theory, suitably adapted to consider heterogeneity of the pore walls, can be reliably used to probe features of the solid structure hitherto accessibly only approximately even by crystallographic methods. We investigate a range of carbons and determine pore wall thickness distributions using argon adsorption, with results corroborated by X-ray diffraction.

Dynamic X-ray diffraction observation of shocked solid iron up to 170 GPa

Iron is the main constituent of the core of rocky planets; therefore, understanding its phase diagram under extreme conditions is fundamental to model the planets’ evolution. Using dynamic compression by laser-driven shocks, pressure and temperature conditions close to what is found in these cores can be reached. However, it remains unclear whether phase boundaries determined at nanosecond timescales agree with static compression. Here we observed the presence of solid hexagonal close-packed iron at 170 GPa and 4,150 K, in a part of the iron phase diagram, where either a different solid structure or liquid iron has been proposed. This X-ray diffraction experiment confirms that laser compression is suitable for studying iron at conditions of deep planetary interiors difficult to achieve with static compression techniques.

Development of a Coupling Model for Fluid-Structure Interaction using the Mesh-free Finite Element Method and the Lattice Boltzmann Method

In the presented thesis work, the meshfree method with distance fields was coupled with the lattice Boltzmann method to obtain solutions of fluid-structure interaction problems. The thesis work involved development and implementation of numerical algorithms, data structure, and software. Numerical and computational properties of the coupling algorithm combining the meshfree method with distance fields and the lattice Boltzmann method were investigated. Convergence and accuracy of the methodology was validated by analytical solutions. The research was focused on fluid-structure interaction solutions in complex, mesh-resistant domains as both the lattice Boltzmann method and the meshfree method with distance fields are particularly adept in these situations. Furthermore, the fluid solution provided by the lattice Boltzmann method is massively scalable, allowing extensive use of cutting edge parallel computing resources to accelerate this phase of the solution process. The meshfree method with distance fields allows for exact satisfaction of boundary conditions making it possible to exactly capture the effects of the fluid field on the solid structure.

Implementação de um departamento de cobranças estudo de caso do Hospital Santa Maria do Porto

Trabalho de Projeto apresentado ao Instituto de Contabilidade e Administração do Porto para a obtenção do grau de Mestre em Auditoria, sob orientação de Doutora Alcina Dias

Sähkömoottorin rakenteen analysointi tärisevässä käytössä

Tämän työn tavoitteena oli suunnitella esimerkkirakenne vaikeisiin olosuhteisiin tarkoitetusta sähkömoottorista. Ensisijaisesti tarkasteltavia osia sähkömoottorin rakenteessa olivat roottoriakseli, laakerointi sekä laakerikilvet. Laakeroinnista tarkasteltiin laakerivaurioiden syntymistä, tarvittavaa esijännitysvoimaa sekä jälkivoitelua. Lisäksi momenttiakselista tarkasteltiin sen vääntövärähtelyominaisuuksia sekä rungosta ja laakerikilvistä niiden jännityksiä B5-kiinnitysasennossa, eli laippakiinnityksessä. Työstä pyrittiin tekemään suunnitteluohje vastaavanlaisiin suunnittelutehtäviin. Tämän työn kirjallisessa osassa tarkasteltiin oikosulkumoottorin rakennetta ja laakerointia, josta perehdyttiin erityisesti erilaisiin kuormitustilanteisiin, voiteluun sekä kestoiänlaskentaan. Lisäksi tarkasteltiin roottoridynamiikkaa ja ominaismuotojen laskentaa. Kokonaisen roottorin, sisältäen roottoriakselin, –levypaketin, laakeroinnin ja ylikuormitussuojan, pienimmäksi ominaistaajuudeksi saatiin 62,1 Hz:ä, joka oli kuitenkin lähes kaksinkertainen verrattaessa roottorin käyntinopeuteen (33,3 Hz:ä). On siis varmaa, että roottorin kestoikä ei heikkene sen ominaistaajuuksien aiheuttamasta resonanssista. Pelkän roottoriakselin pienimmäksi ominaistaajuudeksi saatiin 448,0 Hz:ä. Verrattaessa tätä taajuutta roottorin käyntinopeuteen nähtiin, että roottoriakselin ominaistaajuuksien puolesta rakenne oli selvästi alikriittinen. Tarkasteltaessa roottoriakselin vääntövärähtelyn ominaistaajuutta 12,6 Hz:ä nähtiin, että se oli pienempi kuin moottorin pyörimisnopeus. Tämä ei kuitenkaan ollut moottorin kestoiän kannalta vakavaa. Koska todellisista sähkömoottorin käyttöolosuhteista ei ollut tarkkaa tietoa, tutkittiin laakeroinnin kestoikää kahdessa ääriolosuhteessa, joko moottoriin kohdistuva tärinä oli kokoajan suurin mahdollinen tunnettu tai tärinää ei ollut ollenkaan. Todellinen tilanne on jossakin näiden kahden ääriolosuhteen välissä. Oli kuitenkin varmaa, että tarkasteltava rakenne kestää halutun kestoiän eli 10000 tuntia laakeroinnin puolesta. Laakerikilpien ominaistaajuudet olivat korkeita eikä niillä ollut vaikutusta rakenteen kestoikään. Laakerikilpien korkeat ominaistaajuudet johtuivat niiden jäykästä rakenteesta ja suuresta materiaalipaksuudesta. Tarkasteltaessa momenttiakselin vääntövärähtelyn ominaistaajuutta 7,2 Hz:ä nähtiin, että se oli pienempi kuin moottorin pyörimisnopeus. Tämä ei kuitenkaan ollut moottorin kestoiän kannalta vakavaa, jos ominaistaajuus ja sen kerrannaiset ohitettaisiin sähkömoottorin käytössä hetkellisesti eikä moottoria käytettäisi vääntövärähtelyn taajuudella. Tarkasteltaessa B5-asennon jännityksiä nähdään, että ne kasvoivat rungon ja laakerikilven välisissä kiinnitysruuveissa yllättävän suuriksi. Normaalin ruuvin murtoraja on 640 MPa:a, kun jännitys rungon ja laakerikilven välisissä kiinnitysruuveissa oli suurimmillaan 400 MPa:a. Rakenne oli kuitenkin varmalla puolella kestävyyden suhteen, koska keskimääräinen vetojännitys ruuveissa oli noin 200 MPa:a. Ruuvien jännityksiä voidaan pienentää lisäämällä kiinnitys-ruuvien lukumäärää tai kasvattamalla niiden kokoa. Koko moottorin kiinnitysruuveissa jännitys oli vain 4 MPa:a, koska osan kuormituksesta kantoi laakerikilven olakkeet.

Preparação de compostos lamelares: síntese do hidrogenofosfato de zircônio cristalino e sua intercalação com aminas. Um experimento para estudantes de graduação

The present paper describes the synthesis of crystalline zirconium hydrogen phosphate by direct precipitation and its intercalation with pyridine and n-butylamine. The simple experiment was tested in the undergraduate inorganic chemistry laboratory course for chemistry students at IQ-UNICAMP using inexpensive reagents. The materials were characterized by powder X-ray diffraction and infrared analyses in order to obtain detailed information of the solid structure changes as a result of the intercalation process. Pyridine and n-butylamine are focused in this work as clear and elucidative examples leading to acid-base interactive processes that result in the well-formed infinite sequence of inorganic lamellar structures.

Caracterização físico-química do óleo essencial da Siparuna guianensis Aublet

Thermal and spectroscopic analyses of essential oil extracted from Siparuna guianensis Aublet, an aromatic plant belonging to medicinal ethnobotany family Siparunaceae, were carried out. The plant is known throughout the North and Northeast of Brazil by the name negramina and has wide application as a natural insect repellent. Thermogravimetric analyses were correlated with the Arrhenius Equation to provide kinetic parameters of evaporation, including activation energy and frequency factor. Differential scanning calorimetric analysis showed the presence of an exothermic oxidation peak, probably as a result of transformations and decomposition of the solid structure before melting.

Crumpet structures: experimental and modelling studies

Crumpets are made by heating fermented batter on a hot plate at around 230°C. The characteristic structure dominated by vertical pores develops rapidly: structure has developed throughout around 75% of the product height within 30s, which is far faster than might be expected from transient heat conduction through the batter. Cooking is complete within around 3 min. Image analysis based on results from X-ray tomography shows that the voidage fraction is approximately constant and that there is continual coalescence between the larger pores throughout the product although there is also a steady level of small bubbles trapped within the solidified batter. We report here experimental studies which shed light on some of the mechanisms responsible for this structure, together with some models of key phenomena.Three aspects are discussed here: the role of gas (carbon dioxide and nitrogen) nuclei in initiating structure development; convective heat transfer inside the developing pores; and the kinetics of setting the batter into an elastic solid structure. It is shown conclusively that the small bubbles of carbon dioxide resulting from the fermentation stage play a crucial role as nuclei for pore development: without these nuclei, the result is not a porous structure, but rather a solid, elastic, inedible, gelatinized product. These nuclei are also responsible for the tiny bubbles which are set in the final product. The nuclei form the source of the dominant pore structure which is largely driven by the, initially explosive, release of water vapour from the batter together with the desorption of dissolved carbon dioxide. It is argued that the rapid evaporation, transport and condensation of steam within the growing pores provides an important mechanism, as in a heat pipe, for rapid heat transfer, and models for this process are developed and tested. The setting of the continuous batter phase is essential for final product quality: studies using differential scanning calorimetry and on the kinetics of change in the visco-elastic properties of the batter suggest that this process is driven by the kinetics of gelatinization. Unlike many thermally driven food processes the rates of heating are such that gelatinization kinetics cannot be neglected. The implications of these results for modelling and for the development of novel structures are discussed.

Monolithic diphasic gels of mullite by sol-gel process under ultrasound stimulation

Diphasic gel in the mullite composition was prepared from a colloidal sol of boehmite mixed with a hydrolyzed tetraethoxisilane (TEOS) solution. The boehmite sol was obtained by peptization of a poorly crystallized or very small mean crystallite size (∼34 Å) precipitate, resulting from the reaction between solutions of aluminum sulfate and sodium hydroxide. Ultrasound was utilized in the processes of the TEOS hydrolysis and the boehmite peptization, and also for complete homogenization of the mixture to gel. The wet gel is almost clear and monolithic. The gel transparency is lost on drying, when syneresis has ended, so that the interlinked pore structure starts to empty and is recovered upon water re-absorption. Cracking closely accompanies this critical drying process. Differential thermal analysis (DTA) and X-ray diffraction (XRD) show that the solid structure of the gel is composed of an amorphous silica phase, as a matrix, and a colloidal sized crystalline phase of boehmite. Upon heat treatment, the boehmite phase within the gel closely follows the same transition sequence as in pure alumina shifted towards higher temperatures. Orthorhombic mullite formation was detected at 1300°C. © 1998 Elsevier Science B.V. All rights reserved.

Aproveitamento de resíduos na composição de painel sarrafeado amarrado: um estudo econômico

The manufacture of plywood panel already has about eighty years in Brazil. In general, plywood panels differ by their nature, composition and manufacturing; the most common MDF, OSB, particle and the joist. Some of these products can be generated fromindustrial waste, as the panelblockboard, you can use in their training waste destop boards (Battens), from industrial processes or processing of primary wood. This work aims to present the detailed study of the economic viability of utilization of industrial solid waste timber through the acquisition of a machine amarradeira of joists in a wood processing unit in city Itapeva-SP. We studied the application of wastein the composition of kernels blockboard panel tied its commercial acceptance and future prospects market. We noticed great economic advantage in investing in the study, compared with the transformation process of the joists in biomass energy, although the investment decision involves not only financial matters but also the acceptance market the product to be manufactured

Caracterização de filmes de BaxSr1-xTiO3 Sintetizados pelo método hidrotermal assistido por micro-ondas e depositados por eletroforese

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Síntese e caracterização de materiais semicondutores nanoestruturados luminescentes à base de ZnS

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)