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Temperature Dependence Of The Spectroscopic And Structural Properties Of Tlgas2 And Tlins2 CrystalsAcikgoz, Muhammed 01 August 2004 (has links) (PDF)
The results of photoluminescence (PL) spectra of TlGaS2 single crystal were reported in the 500-1400 nm wavelength and in the 15-115 K temperature range. Three broad PL bands with an asymmetric Gaussian lineshapes were observed to be centered at 568 nm (A-band), 718 nm (B-band) and 1102 nm (C-band). The shift of the emission band peak energy as well as the change of the half-width of the emission band with temperature and excitation laser intensity were also studied. We analyzed the observed results using the configurational coordinate (CC) model.
The powder diffraction patterns of TlInS2 and TlGaS2 crystals were obtained and the diffraction data were indexed using CRYSFIRE computer program packet. TlInS2 has hexagonal system with parameters a = 3.83 and c = 14.88 Ao. TlGaS2 has monoclinic system with parameters a = 9.62, b = 4.01 and c = 7.52 Ao with & / #946 / = 96.30o. Our diffraction studies at low temperatures did not reveal any phase transition for TlInS2 as reported in the literature. The specific heat capacities of both TlInS2 and TlGaS2 crystals calculated from Differential Scanning Calorimetry (DSC) measurements at low temperatures are reported in the thesis.
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High temperature oxidation response of Nb-20W-10Cr alloy in airKakarlapudi, Purushotham Raju, January 2008 (has links)
Thesis (M.S.)--University of Texas at El Paso, 2008. / Title from title screen. Vita. CD-ROM. Includes bibliographical references. Also available online.
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Análise termodinâmica da incorporação de hidrogênio pelo aço líquido através da escória de refino secundárioZorzato, Marília Girardi January 2013 (has links)
Durante a fabricação do aço, a etapa de refino secundário tem como um de seus objetivos a redução do teor de hidrogênio. Porém, as previsões finais do teor de hidrogênio no produto devem presumir a existência de um fator de captura deste elemento pelo aço líquido, proveniente de diferentes fontes. Este trabalho tem como objetivo quantificar, através de estudo termodinâmico, a influência de um dos principais contribuintes com o aumento dos teores finais de hidrogênio: a umidade do ar capturada pela escória de refino secundário e repassada ao aço líquido. Para tanto, foi utilizado o programa de simulação termodinâmica FactSage. Primeiramente, foi realizado um estudo para a escolha das bases de dados do FactSage mais adequadas à pesquisa em questão. Posteriormente, foi realizada a simulação da exposição de escórias líquidas dos sistemas ternário CaO-MgO-SiO2 e quaternário CaO-MgO-SiO2-Al2O3 a duas diferentes pressões parciais de água na atmosfera, a fim de quantificar a solubilidade da água nestas escórias. Após, as escórias umidificadas foram simuladas em contato com o ferro líquido e a quantidade de hidrogênio transferido ao ferro foi analisada. Por fim, foi realizado um estudo termodinâmico de solubilidade de água em escórias do sistema quaternário CaO-MgO-SiO2-Al2O3, com basicidade binária igual a 2 e temperatura de 1600 °C; a exposição dessas escórias a duas pressões parciais de água na atmosfera foi simulada, sob duas abordagens: uma considerando escórias líquidas e outra considerando escórias com possíveis frações sólidas. A relação entre o teor de água destas escórias úmidas e o teor de hidrogênio no ferro também foi analisada. Desta forma, a influência das diferentes escórias na captura e transferência de hidrogênio ao ferro líquido foi relacionada com as composições de escória e com a pressão parcial de água na atmosfera. Foi observado que o teor de hidrogênio no ferro possui dependência linear com o teor de água na escória. No entanto, é possível variar a composição da escória e diminuir a quantidade de água que ela absorve da atmosfera e, desta forma, diminuir a quantidade de hidrogênio repassada ao metal. / During steelmaking, one of the main processes is the reduction of hydrogen levels. However, the degassing process and the final predictions of hydrogen levels in steel must presume the existence of a hydrogen pick-up factor in liquid steel, originated from different sources. This work aims to quantify, thermodynamically, the influence of one of the main contributors to the high final levels of hydrogen in steel: air humidity captured by the slag and transferred to the liquid steel. To achieve this, the thermodynamics software FactSage was used. First, the databases from FactSage were studied and the most adequate were chosen for the purpose of this work. After, the exposition of liquid ternary CaO-MgO-SiO2 and quaternary CaO-MgO-SiO2-Al2O3 slag systems to two different water pressures was simulated, to quantify the water solubility in these slags. Then, the moist slags were simulated with liquid steel and the hydrogen content transferred to the metal was analyzed. Finally, the solubility of water in slags of the system CaO-MgO-SiO2-Al2O3, with binary basicity equal to 2 and temperature of 1600 °C, was studied; the exposition of these slags to two different water pressures was simulated, under two views: considering liquid slags and slags with solid fractions. The relationship between water content in these slags and hydrogen content in steel was analyzed. Hence the influence of slags on water capture from atmosphere and transfer of hydrogen to liquid iron was related to the slag chemical compositions and to water vapor partial pressures. It was observed that hydrogen content in iron is linearly dependent on the water solubility of slags. However, according to the variation of the slag composition, it is possible to lower the quantity of water captured by the slag and therefore the steel hydrogen pick-up.
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Exploring and anticipating supramolecular synthons: from fundamental science to practical applicationsSandhu, Bhupinder Kaur January 1900 (has links)
Doctor of Philosophy / Department of Chemistry / Christer B. Aakeröy / Four different methods; molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensities (HBP) and hydrogen-bond coordination (HBC) were used for mapping out the structural landscape of twelve pyrazole and twelve thiazole based molecules. In seven out of eight crystal structures obtained in pyrazoles, a combination of HBE and HBP predicted the experimentally observed synthons correctly. In all eight crystal structures obtained in thiazoles, the synthons were predicted correctly using all four methods.
A series of co-crystallizations between twelve pyrazole with twenty carboxylic acids (240 experiments), and twelve thiazole with twenty carboxylic acids (240 experiments) were carried out to build an experimental library that could be used for evaluating the ability of electrostatics, energies, propensities and molecular complementarity methods to rationalize the observed intermolecular interactions. The results suggested that a combination of electrostatics and molecular complementarity are essential for identifying the predominant molecular recognition events in the pyrazole based study, and methods such as MEPs, HBE, and HBP all predicted the observed synthons in co-crystals of the thiazole-based molecules.
In order to examine competition between hydrogen and halogen bonds, and to synthesize ternary co-crystals, four thiazole based molecules were co-crystallized with 15 hydrogen-bond donors and one halogen bond donor resulting in new co-crystals in 44 out of 60 experiments, and the crystal structures of two ternary co-crystals were obtained.
A series of eight unactivated and activated amide functionalized molecules were synthesized to establish a supramolecular halogen-bond hierarchy. The positive electrostatic potential on the halogen atoms was enhanced through an sp-hybridized carbon and electron-withdrawing fluoro group(s) next to amide group. Tetraflourinated and iodoethynyl based molecules were identified as the most effective halogen-bond donors and were therefore least successful for co-crystal synthesis.
In order to predict crystallizability of 83 drug-like molecules a molecule, logistic regression approach was employed using molecular descriptors such as molecular weight, rotatable bond, surface area, heteroatom, melting temperature, glass transition temperature, and molecular shape/volume. Four different models were developed, and the success rate was above 85% (using experimental DSC data for the crystallization classification).
Finally, the solid-form landscape of urea was explored using full interaction maps (FIMs), and data from the CSD to develop optimum protocols for synthesizing co-crystals of this compound. As a result, 49 of 60 attempted reactions produced new co-crystals. Moreover, the goal of reducing solubility and lowering hygroscopicity of the parent compound was achieved, which, in turn, offers new opportunities for a slow-release fertilizer with limited hygroscopicity thereby reducing many current problems of transport, handling, and storage of urea.
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Análise termodinâmica da incorporação de hidrogênio pelo aço líquido através da escória de refino secundárioZorzato, Marília Girardi January 2013 (has links)
Durante a fabricação do aço, a etapa de refino secundário tem como um de seus objetivos a redução do teor de hidrogênio. Porém, as previsões finais do teor de hidrogênio no produto devem presumir a existência de um fator de captura deste elemento pelo aço líquido, proveniente de diferentes fontes. Este trabalho tem como objetivo quantificar, através de estudo termodinâmico, a influência de um dos principais contribuintes com o aumento dos teores finais de hidrogênio: a umidade do ar capturada pela escória de refino secundário e repassada ao aço líquido. Para tanto, foi utilizado o programa de simulação termodinâmica FactSage. Primeiramente, foi realizado um estudo para a escolha das bases de dados do FactSage mais adequadas à pesquisa em questão. Posteriormente, foi realizada a simulação da exposição de escórias líquidas dos sistemas ternário CaO-MgO-SiO2 e quaternário CaO-MgO-SiO2-Al2O3 a duas diferentes pressões parciais de água na atmosfera, a fim de quantificar a solubilidade da água nestas escórias. Após, as escórias umidificadas foram simuladas em contato com o ferro líquido e a quantidade de hidrogênio transferido ao ferro foi analisada. Por fim, foi realizado um estudo termodinâmico de solubilidade de água em escórias do sistema quaternário CaO-MgO-SiO2-Al2O3, com basicidade binária igual a 2 e temperatura de 1600 °C; a exposição dessas escórias a duas pressões parciais de água na atmosfera foi simulada, sob duas abordagens: uma considerando escórias líquidas e outra considerando escórias com possíveis frações sólidas. A relação entre o teor de água destas escórias úmidas e o teor de hidrogênio no ferro também foi analisada. Desta forma, a influência das diferentes escórias na captura e transferência de hidrogênio ao ferro líquido foi relacionada com as composições de escória e com a pressão parcial de água na atmosfera. Foi observado que o teor de hidrogênio no ferro possui dependência linear com o teor de água na escória. No entanto, é possível variar a composição da escória e diminuir a quantidade de água que ela absorve da atmosfera e, desta forma, diminuir a quantidade de hidrogênio repassada ao metal. / During steelmaking, one of the main processes is the reduction of hydrogen levels. However, the degassing process and the final predictions of hydrogen levels in steel must presume the existence of a hydrogen pick-up factor in liquid steel, originated from different sources. This work aims to quantify, thermodynamically, the influence of one of the main contributors to the high final levels of hydrogen in steel: air humidity captured by the slag and transferred to the liquid steel. To achieve this, the thermodynamics software FactSage was used. First, the databases from FactSage were studied and the most adequate were chosen for the purpose of this work. After, the exposition of liquid ternary CaO-MgO-SiO2 and quaternary CaO-MgO-SiO2-Al2O3 slag systems to two different water pressures was simulated, to quantify the water solubility in these slags. Then, the moist slags were simulated with liquid steel and the hydrogen content transferred to the metal was analyzed. Finally, the solubility of water in slags of the system CaO-MgO-SiO2-Al2O3, with binary basicity equal to 2 and temperature of 1600 °C, was studied; the exposition of these slags to two different water pressures was simulated, under two views: considering liquid slags and slags with solid fractions. The relationship between water content in these slags and hydrogen content in steel was analyzed. Hence the influence of slags on water capture from atmosphere and transfer of hydrogen to liquid iron was related to the slag chemical compositions and to water vapor partial pressures. It was observed that hydrogen content in iron is linearly dependent on the water solubility of slags. However, according to the variation of the slag composition, it is possible to lower the quantity of water captured by the slag and therefore the steel hydrogen pick-up.
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Mechanisms and kinetics of the galvannealing reactions on Ti IF steels / Mécanismes et cinétiques des réactions de galvannealing dans des aciers IF TiZapico Alvarez, David 12 February 2014 (has links)
Les revêtements galvanisés alliés sont produits par immersion à chaud d’une bande d'acier dans un bain de zinc fondu à environ 460 °C, saturé en fer et contenant de faibles quantités d'aluminium (de 0,1 à 0,135% poids), suivie d’un traitement thermique (jusqu'à des températures voisines de 500-530 °C pendant environ 10 s) afin de déclencher les réactions d'alliation entre le fer et le zinc. La microstructure finale de ce type de revêtement est composée d'une succession de couches stratifiées de phases Fe-Zn et ses propriétés d'usage sont directement liées à la distribution de ces phases dans le revêtement. Les paramètres process à appliquer sur ligne industrielle doivent donc être optimisés pour obtenir la microstructure de revêtement souhaitée avec des coûts minimaux. Le développement d'un tel revêtement passe par différentes réactions complexes : la formation de la couche d'inhibition, la rupture de cette couche, la consommation du zinc liquide et l'enrichissement en fer du revêtement solide. Les cinétiques de ces réactions doivent être étudiées et modélisées séparément afin de contrôler avec précision l'évolution du revêtement au cours du cycle thermique. Dans ce travail, les deux premières réactions ont été étudiées dans le cas des aciers IF Ti. La cinétique de formation de la couche d'inhibition est extrêmement rapide et n’a par conséquent pas été étudiée. L'attention a été portée sur la nature de cette couche et sur les mécanismes responsables de sa formation. Il a été démontré que la couche d'inhibition formée dans des bains classiques pour la production de ces revêtements est composée d'une première couche très mince de Fe2Al5Znx (20-30 nm) sur la surface de l’acier et d’une seconde couche plus épaisse de δ (FeZn7) (environ 200 nm) au-dessus. Lorsque l'acier est immergé dans le bain de zinc, la dissolution du premier dans le second conduit à une sursaturation en fer à l'interface solide / liquide. Une très fine couche de Fe2Al5Znx métastable germe alors sur la surface de l'acier favorisée par des relations préférentielles d’épitaxie avec la ferrite. Par la suite, une couche de δ germe sur la couche de Fe2Al5Znx ce qui permet à la microstructure finale de devenir thermodynamiquement stable. L'effet de la teneur en aluminium du bain sur la nature de la couche d'inhibition a également été étudié. Quand la teneur en aluminium du bain diminue, la couche de Fe2Al5Znx devient discontinue car cette phase devient plus métastable et sa germination sur la surface de l'acier moins probable. Cette étape d’inhibition n'est que transitoire et un traitement thermique prolongé conduira à la rupture de la couche d'inhibition et au développement des réactions Fe-Zn. Le mécanisme de rupture, contrôlé par la diffusion du zinc dans les joints de grains de l'acier, peut être expliqué à l'aide du diagramme de phase ternaire Al-Fe-Zn et résumé en deux étapes : la disparition de la couche de Fe2Al5Znx à l'interface couche d’inhibition / acier résultant de l’enrichissement de cette interface en zinc, et la germination de la phase Г (Fe3Zn10) aux joints de grains de l'acier lorsque la concentration en zinc y devient suffisante. C’est cette germination qui va provoquer localement la rupture de la couche d’inhibition. La cinétique de cette réaction dépend fortement de la composition chimique de l'acier IF Ti et de la teneur en aluminium du bain. D'une part, il apparaît que l'effet de la composition chimique de l'acier sur la cinétique de rupture d'inhibition est contrôlé par la compétition entre deux phénomènes opposés : la vitesse de diffusion du zinc dans les joints de grains de l'acier et la capacité de l'acier à y accumuler les atomes de zinc. D'autre part, la diminution de la teneur en aluminium du bain favorise la discontinuité de la couche de Fe2Al5Znx, ce qui accélère la rupture de la couche d'inhibition car le zinc est supposé diffuser plus rapidement dans δ que dans Fe2Al5Znx. / Hot-Dip GalvAnnealed (HDGA) coatings are produced by the immersion of the steel strip into an iron-saturated liquid zinc bath at around 460 °C containing small amounts of aluminium (from 0.1 to 0.135 wt.%, normally) and its subsequent heating (up to temperatures around 500-530 °C for about 10 s, typically) in order to trigger the alloying reactions between iron and zinc. The final microstructure of this kind of coatings is composed of a sequence of stratified Fe-Zn phase layers and its in-use properties are directly related to the phase distribution within the coating. The process parameters to be performed in industrial lines must therefore be optimized in order to obtain a successful coating microstructure with the minimum costs. The development of such a coating passes through different and complex reactions: the inhibition layer formation, the inhibition layer breakdown, the liquid zinc consumption and the iron enrichment of the solid coating. The kinetics accounting for these reactions must be studied and modelled separately in order to accurately control the evolution of the coating along the heat treatment performed in the industrial line. In the present work, the two first reactions were investigated in the case of Ti IF steel grades. The kinetics of the inhibition layer formation is extremely fast and has therefore not been investigated in detail. Concerning this reaction, the focus was given to the nature of this inhibition layer and to the mechanisms accounting for its formation. It has been found that the inhibition layer formed in typical baths for galvannealed coatings production is composed of a very thin layer of the Fe2Al5Znx phase (20-30 nm) on the steel surface and a thicker layer of the δ (FeZn7) phase (around 200 nm) on its top. As the steel strip enters the zinc bath, iron dissolution from the former into the latter leads to an iron supersaturation at the solid / liquid interface. As a result, a very thin layer of metastable Fe2Al5Znx nucleates on the steel surface favoured by preferential epitaxial relationships with ferrite. Subsequently, δ nucleates on the Fe2Al5Znx layer allowing the final microstructure of the inhibition layer to become thermodynamically stable. The effect of the bath aluminium content on the nature of this inhibiting structure has also been studied. As the bath aluminium content is lowered, the Fe2Al5Znx layer becomes discontinuous: the lower the bath aluminium content is, the higher the metastability of Fe2Al5Znx is and the less probable its nucleation on the steel surface is. The inhibition state is only transient and continued heat treatment will lead to the inhibition layer breakdown and the development of the further Fe-Zn alloying reactions. The breakdown mechanism, controlled by the diffusion of zinc towards the steel grain boundaries, can be explained using the Al-Fe-Zn ternary phase diagram and summarized in two steps: the disappearance of the Fe2Al5Znx layer at the inhibition layer / steel interface as a result of the enrichment of this interface in zinc, and the local nucleation of the Г (Fe3Zn10) phase at the steel grain boundaries, breaking the inhibition layer off, when the zinc concentration at these locations becomes high enough. The kinetics accounting for this reaction strongly depends on the Ti IF steel chemical composition and the bath aluminium content. On the one hand, it has been found that the effect of the steel chemical composition on the inhibition layer breakdown kinetics would be ruled by the competition between two opposite phenomena: the rate of zinc diffusion at the steel grain boundaries and the ability of the steel to accumulate the zinc atoms at these locations On the other hand, decreasing the bath aluminium content favours the discontinuity of Fe2Al5Znx, which accelerates the inhibition layer breakdown as zinc is expected to diffuse faster through δ than through Fe2Al5Znx.
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Análise termodinâmica da incorporação de hidrogênio pelo aço líquido através da escória de refino secundárioZorzato, Marília Girardi January 2013 (has links)
Durante a fabricação do aço, a etapa de refino secundário tem como um de seus objetivos a redução do teor de hidrogênio. Porém, as previsões finais do teor de hidrogênio no produto devem presumir a existência de um fator de captura deste elemento pelo aço líquido, proveniente de diferentes fontes. Este trabalho tem como objetivo quantificar, através de estudo termodinâmico, a influência de um dos principais contribuintes com o aumento dos teores finais de hidrogênio: a umidade do ar capturada pela escória de refino secundário e repassada ao aço líquido. Para tanto, foi utilizado o programa de simulação termodinâmica FactSage. Primeiramente, foi realizado um estudo para a escolha das bases de dados do FactSage mais adequadas à pesquisa em questão. Posteriormente, foi realizada a simulação da exposição de escórias líquidas dos sistemas ternário CaO-MgO-SiO2 e quaternário CaO-MgO-SiO2-Al2O3 a duas diferentes pressões parciais de água na atmosfera, a fim de quantificar a solubilidade da água nestas escórias. Após, as escórias umidificadas foram simuladas em contato com o ferro líquido e a quantidade de hidrogênio transferido ao ferro foi analisada. Por fim, foi realizado um estudo termodinâmico de solubilidade de água em escórias do sistema quaternário CaO-MgO-SiO2-Al2O3, com basicidade binária igual a 2 e temperatura de 1600 °C; a exposição dessas escórias a duas pressões parciais de água na atmosfera foi simulada, sob duas abordagens: uma considerando escórias líquidas e outra considerando escórias com possíveis frações sólidas. A relação entre o teor de água destas escórias úmidas e o teor de hidrogênio no ferro também foi analisada. Desta forma, a influência das diferentes escórias na captura e transferência de hidrogênio ao ferro líquido foi relacionada com as composições de escória e com a pressão parcial de água na atmosfera. Foi observado que o teor de hidrogênio no ferro possui dependência linear com o teor de água na escória. No entanto, é possível variar a composição da escória e diminuir a quantidade de água que ela absorve da atmosfera e, desta forma, diminuir a quantidade de hidrogênio repassada ao metal. / During steelmaking, one of the main processes is the reduction of hydrogen levels. However, the degassing process and the final predictions of hydrogen levels in steel must presume the existence of a hydrogen pick-up factor in liquid steel, originated from different sources. This work aims to quantify, thermodynamically, the influence of one of the main contributors to the high final levels of hydrogen in steel: air humidity captured by the slag and transferred to the liquid steel. To achieve this, the thermodynamics software FactSage was used. First, the databases from FactSage were studied and the most adequate were chosen for the purpose of this work. After, the exposition of liquid ternary CaO-MgO-SiO2 and quaternary CaO-MgO-SiO2-Al2O3 slag systems to two different water pressures was simulated, to quantify the water solubility in these slags. Then, the moist slags were simulated with liquid steel and the hydrogen content transferred to the metal was analyzed. Finally, the solubility of water in slags of the system CaO-MgO-SiO2-Al2O3, with binary basicity equal to 2 and temperature of 1600 °C, was studied; the exposition of these slags to two different water pressures was simulated, under two views: considering liquid slags and slags with solid fractions. The relationship between water content in these slags and hydrogen content in steel was analyzed. Hence the influence of slags on water capture from atmosphere and transfer of hydrogen to liquid iron was related to the slag chemical compositions and to water vapor partial pressures. It was observed that hydrogen content in iron is linearly dependent on the water solubility of slags. However, according to the variation of the slag composition, it is possible to lower the quantity of water captured by the slag and therefore the steel hydrogen pick-up.
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Otimização multivariada para determinação direta de Ni utilizando voltametria de redissolução anodica em um sistema homogeneo de solventes / Multivariate optimization for the direct determination of Ni using anodic stripping voltammetry in a homogeneous solvent systemMay, Gyda Marie 28 June 2006 (has links)
Orientador: João Carlos de Andrade / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Quimica / Made available in DSpace on 2018-08-08T12:04:09Z (GMT). No. of bitstreams: 1
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Previous issue date: 2006 / Doutorado / Quimica Analitica / Doutor em Ciências
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Predição de equilibrio liquido-vapor de sistemas multicomponentes atraves de redes neurais / Use of neural networks for the prediction of multicomponent vapor liquid equilibriumRibeiro, Valeria Santana 23 February 2005 (has links)
Orientadores: Roger Josef Zemp, Ana Maria Frattini Fileti / Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica / Made available in DSpace on 2018-08-04T03:59:01Z (GMT). No. of bitstreams: 1
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Previous issue date: 2005 / Resumo: Na literatura são apresentados vários modelos termodinâmicos para o ajuste de dados de equilíbrio líquido-vapor (ELV) multicomponentes. Entretanto, devido à complexidade destes modelos termodinâmicos para interpolar dados para pressões onde dados experimentais não são disponíveis, foi proposto o uso das Redes Neurais Artificiais. Inicialmente a resolução de equações de equilíbrio líquido-vapor foi feita através de cálculos do ponto de Bolha T para o sistema ternário 2-buranol 2-butanona- água a fin de se obter uma grande quantidade de dados para serem usados nos treinamentos das redes. O modelo termodinâmico usado na representação da fase líquida foi NRTL (Non-Random-Two-Liquid). Estes dados foram então usados para treinar e testar os modelos de redes neurais, e nós verificamos que as redes neurais foram capazes de descrever o comportamento de equilíbrio com pequenos desvios nas composições preditas para o vapor em sistemas isobáricos. Um modelo neural foi então desenvolvido no MATLAB para fazer predição das propriedades termodinâmicas para o sistema 2-butanol-2-btanona-água, usando dados em diferentes pressões para treinas a rede, e predizer a composição de vapor e temperaturas em pressões na usadas no treinamento das redes. Como esperado, resultados muito pobres foram obtidos quando dois conjuntos de dados isobáricos usados para predizer o comportamento de ELV em uma pressão intermediária... Observação: O resumo, na íntegra, poderá ser visualizado no texto completo da tese digital / Abstract: Many thermodynamic models for the data correlation of multicomponent liquid-vapor equilibrium (LVE) can be found in the literature. However, due the difficulty of these thermodynamic models to interpolate data at pressures where experimental data is not available, the use of Artificial Neural Networks was considered. Initially the resolution of liquid-vapour equilibrium equations was made through calculations of the bubble-point T for the ternary system 2-butanol / 2-butanone / water in order to get a reasonable amount of data to be used in the training of the networks. The thermodynamic model used in the representation of the liquid phase was NRTL (Non-Random-Two-Liquid). These data were then used to train and test neural network models, and we verified that the neural nerworks were capable of describing the equilibrium behavior with small deviations in predicted vapor composition, for isobaric systems. A neural model was then developed in MATLAB to make predictions of thermodynamic properties for the 2-butanol / 2-butanone / water system, using data at different pressures to train the network, and predict vapor composition and temperature at pressures nor used to train the network. As expected, a very poor result was obtained when two isobaric sets of data were used to predict LVE behavior at an intermediate pressure... Note: The complete abstract is available with the full electronic digital thesis or dissertations / Mestrado / Sistemas de Processos Quimicos e Informatica / Mestre em Engenharia Química
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Haar Measure on the Cantor Ternary SetNaughton, Gerard P. (Gerard Peter) 08 1900 (has links)
The purpose of this thesis is to examine certain questions concerning the Cantor ternary set. The second chapter deals with proving that the Cantor ternary set is equivalent to the middle thirds set of [0,1], closed, compact, and has Lebesgue measure zero. Further a proof that the Cantor ternary set is a locally compact, Hausdorff topological group is given. The third chapter is concerned with establishing the existence of a Haar integral on certain topological groups. In particular if G is a locally compact and Hausdorff topological group, then there is a non-zero translation invariant positive linear form on G. The fourth chapter deals with proving that for any Haar integral I on G there exists a unique Haar measure on G that represents I.
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