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Made available in DSpace on 2014-06-11T19:35:41Z (GMT). No. of bitstreams: 0 Previous issue date: 2003-03Bitstream added on 2014-06-13T19:05:51Z : No. of bitstreams: 1 napoleao_das_dr_guara.pdf: 1233136 bytes, checksum: e1780c6a0f02e82cd3c85543e0c3f36c (MD5) / Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) / Os sistemas de refrigeração por absorção da mistura amônia-água têm sido amplamente utilizados e referenciados na literatura. Normalmente, os modelos encontrados para análises são baseados considerando-se, dados de tabelas e diagramas para a entalpia em função da concentração. Para a análise de tabelas e diagramas de entropia em função da concentração de amônia na mistura, não se detém a mesma atenção, existindo ausência de dados disponíveis na literatura para esta propriedade termodinâmica. Estes sistemas apresentam-se complexos quanto aos parâmetros físico-químicos, tornando-se necessário um estudo mais aprofundado e detalhado da termodinâmica associada, corroborando para a determinação da inter-relação da entropia com outras propriedades associadas a refrigeração. Neste trabalho são formulados modelos de cálculos para o levantamento da entropia em função da temperatura, pressão e concentração de misturas amônia-água S = S (T, P, x). A confecção dos diagramas de entropia na fase líquido-vapor foram determinados visando auxiliar projetos industriais através de análises energéticas e exergéticas, simulação e otimização de processos relacionados ao sistema de refrigeração por absorção. / Refrigeration systems of the ammonia-water mixtures by absorption have been widely used and referred in the literature. Usually the models found for analyses are based taking in to account data of tables and diagrams for the enthalpy as a function of the concentration. For the analysis of tables and entropy diagrams in function of the concentration of ammonia in the mixture, it has not been taken the same attention, existing lack of available data in the literature for that thermodynamic property. These systems seem to be complex as for the physiochemical parameters, becoming necessary a deeper and detailed study on the associated thermodynamics, corroborating to determine the interrelation of the entropy with other associated refrigeration properties. In this work, calculation models to improve the entropy are formulated in function of temperature, pressure and concentration of the ammonia-water mixtures S = S (T, P, x). The performance of the entropy diagrams in the liquid-vapor phase was surely aiming to aid industrial projects through energy analyses and exergetic simulation and optimization of processes related to the system of cooling by absorption.

Made available in DSpace on 2014-10-09T12:42:52Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:03Z (GMT). No. of bitstreams: 1 05026.pdf: 15504738 bytes, checksum: a9ee04810e777929af2a6dd91c0227ac (MD5) / Tesis(Doctoral) / IPEN/T / Universidad Autonoma de Madrid, Facultad de Ciencias, Espanha

Made available in DSpace on 2014-10-09T12:42:52Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:03Z (GMT). No. of bitstreams: 1 05026.pdf: 15504738 bytes, checksum: a9ee04810e777929af2a6dd91c0227ac (MD5) / Tesis(Doctoral) / IPEN/T / Universidad Autonoma de Madrid, Facultad de Ciencias, Espanha

Orientador: José Luz Silveira / Banca: Carlos Daniel Ebinuma / Banca: Julio Santana Antunes / Banca: Nathan Mendes / Banca: Electo Eduardo Silva Lora / Resumo: Os sistemas de refrigeração por absorção da mistura amônia-água têm sido amplamente utilizados e referenciados na literatura. Normalmente, os modelos encontrados para análises são baseados considerando-se, dados de tabelas e diagramas para a entalpia em função da concentração. Para a análise de tabelas e diagramas de entropia em função da concentração de amônia na mistura, não se detém a mesma atenção, existindo ausência de dados disponíveis na literatura para esta propriedade termodinâmica. Estes sistemas apresentam-se complexos quanto aos parâmetros físico-químicos, tornando-se necessário um estudo mais aprofundado e detalhado da termodinâmica associada, corroborando para a determinação da inter-relação da entropia com outras propriedades associadas a refrigeração. Neste trabalho são formulados modelos de cálculos para o levantamento da entropia em função da temperatura, pressão e concentração de misturas amônia-água S = S (T, P, x). A confecção dos diagramas de entropia na fase líquido-vapor foram determinados visando auxiliar projetos industriais através de análises energéticas e exergéticas, simulação e otimização de processos relacionados ao sistema de refrigeração por absorção. / Abstract: Refrigeration systems of the ammonia-water mixtures by absorption have been widely used and referred in the literature. Usually the models found for analyses are based taking in to account data of tables and diagrams for the enthalpy as a function of the concentration. For the analysis of tables and entropy diagrams in function of the concentration of ammonia in the mixture, it has not been taken the same attention, existing lack of available data in the literature for that thermodynamic property. These systems seem to be complex as for the physiochemical parameters, becoming necessary a deeper and detailed study on the associated thermodynamics, corroborating to determine the interrelation of the entropy with other associated refrigeration properties. In this work, calculation models to improve the entropy are formulated in function of temperature, pressure and concentration of the ammonia-water mixtures S = S (T, P, x). The performance of the entropy diagrams in the liquid-vapor phase was surely aiming to aid industrial projects through energy analyses and exergetic simulation and optimization of processes related to the system of cooling by absorption. / Doutor

Thesis (Ph.D.)--Boston University / The heat capacity (Cp) of four Beta-quinol clathrates of carbon monoxide with y = 0.460, 0.626, 0.752 and 0.810, and of one HBr clathrate with y = 0.811 have been measured from 15 to 300K. Cp for 3C6H4(OH)2 * yCO is found to be a linear function of y. The partial molal heat capacity and entropy of clathrated CO and hte heat capacity and entropy of 3 moles of Beta-quinol have been calculated. The respective values at 298.15K are: Cco = 9.76 +/- 0.8 cal. deg.^-1mol^-1; SCO = 20.94 +/- 0.20 cal. deg.^-1mole^-1; Cp^Q = 98.72 cal. deg.^-1; S^Q = 100.28 cal. deg.^-1. [TRUNCATED]

It has been generally recognized that the surface phenomena of the solid particles such as shrinking and swelling, water- holding capacity, water' movement, and cation exchange are important in understanding the physical properties of the soil. Clay is the most prevalent material in the colloidal fraction of many soils. Because of the complex nature of the surface of clays and the small size of the particles, the direct study of surface phenomena is difficult. Thermodynamic functions change in accordance with changes and organization within the system. Thus, an examination of the thermodynamics of surface phenomena provides some understanding of the reactions.

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Niobium (Nb) is a fascinating element, that when it is in a solid state has remarkable properties. This is believed to be a result of its electronic configuration that has partially filled 4d and 5s sub-shells. Nb has a melting temperature of 2750 K, a high strength at high temperature, and a good wear resistance. Because of these properties, Nb is used as material for components of rockets and jet engines, and for strengthening steel. In the phonon dispersion relations, Kohn anomalies are experimentally observed to weaken with increased temperature, which is related to the superconducting properties of Nb. I include anharmonicity when I calculate the thermodynamic properties of Nb and relate this to the electronic structure. In this thesis I show that anharmonicity can not be neglected when considering thermodynamic properties of Nb. I observe broadening in the electronic band structure with increasing temperature, correlated with the gradual weakening of the Kohn anomalies in the phonon dispersion relations. Kohn anomaly in the phonon dispersion relation can be observed at 300 K and is completely absent at 1200 K. The observation of the Kohn anomaly's disappearance in the calculations is of great importance because it cannot be repeated by approaches that do not include anharmonic effects, meaning that properties that are directly related to phonon dispersion, like elastic constants, can be calculated more accurately with this approach.

Made available in DSpace on 2014-06-11T19:25:33Z (GMT). No. of bitstreams: 0 Previous issue date: 2011-05-02Bitstream added on 2014-06-13T18:29:00Z : No. of bitstreams: 1 almeida_gg_me_ilha.pdf: 925010 bytes, checksum: ba70af9cfa40dd107474b49097634afa (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Apresenta-se neste trabalho o estudo das propriedades estruturais e termodinâmicas dos líquidos acetona (ACT), N-metilformamida (NMF) e de suas misturas, utilizando-se simulação computacional com método Monte Carlo. O estudo foi realizado com o intuito de se entender melhor os mecanismos moleculares envolvidos na estabilização enzimática em meios não aquosos, uma vez que há um aumento significativo no uso de biocatálise nas indústrias química e farmacêutica nos últimos anos. Os resultados estruturais obtidos para os líquidos puros foram comparados com os obtidos por difratometria de nêutrons com substituição isotópica e posterior refinamento por meio do método EPSR (refinamento estrutural por potencial empírico). As simulações foram feitas no ensemble isotérmico- isobárico com temperatura de 298 K e pressão de 1 atm. A energia de interação intermolecular foi calculada utilizando-se o potencial de pares clássico 6-12 Lennard-Jones somado ao potencial de Coulomb. Os valores teóricos obtidos para o calor de vaporização e densidade estão em bom acordo com os experimentais para os líquidos puros. Verificou-se uma boa concordância entre a estrutura teórica e experimental dos líquidos (especialmente para a NMF). Na análise dos líquidos puros foi constatada diferença estrutural e termodinâmica entre eles, sobretudo em decorrência da presença de ligações de hidrogênio na NMF e ausência destas na ACT. Para a mistura, observou-se uma maior energia de interação entre moléculas de NMF do que de ACT, devido à presença de ligações de hidrogênio na primeira. Verificou-se também a formação de ligações de hidrogênio entre moléculas dos dois líquidos, com um aumento da força de interação por ligações de hidrogênio encontradas entre moléculas de NMF à medida que se adiciona acetona... / This work presents the study of structural and thermodynamic properties of acetone (ACT) - N-methylformamide (NMF) mixtures using Monte Carlo simulation. The study has been performed in order to better understand the molecular mechanisms involved in the enzyme’s stabilization in no aqueous media, since there is a significant increase in the use of biocatalysis in pharmaceutical and chemical industries in recent years. The structural results obtained for the pure liquids were compared with those obtained by neutron diffraction with isotopic substitution and subsequent refinement by the EPSR (empirical potential refinement) method. The simulations were performed in the isothermal-isobaric ensemble with a temperature of 298 K and 1 atm. The intermolecular energy was calculated using the classical 6-12 Lennard-Jones plus Coulomb pair potential. The theoretical values obtained for the heat of vaporization and density are in good agreement with the experimental data for pure liquids. There was a good agreement between experimental and theoretical structure of liquids (especially for NMF). In the pure liquids’ analysis was found structural and thermodynamic differences among them, mainly due to the presence of hydrogen bonds in the NMF and the lack of it in the ACT. In the mixture, the interaction energy between the NMF molecules is larger than between the ACT molecules, also a consequence of the presence of hydrogen bonds in the first ones. It was also found the formation of hydrogen bonds between the two liquids, with an increase in the strength of hydrogen bond interaction between the NMF molecules as ACT was added due to some sort of solvophobic effect. The concentration’s influence on the dipolar correlation between the molecules of the liquid has been explored with discussion of the structure in the solvation shells in the mixture... (Complete abstract click electronic access below)