Made available in DSpace on 2014-12-17T15:42:05Z (GMT). No. of bitstreams: 1 GuttoRSF_DISSERT.pdf: 5697314 bytes, checksum: 6d49e92c8978493580da74eee2885a8f (MD5) Previous issue date: 2013-02-22 / The present work aims to study the theoretical level of some processes employed in the refining of petroleum fractions and tertiary recovery of this fluid. In the third chapter, we investigate a method of hydrogenation of oil fractions by QTAIM (Quantum Theory of Atoms in Molecules) and thermodynamic parameters. The study of hydrogenation reactions, and the stability of the products formed, is directly related to product improvement in the petrochemical refining. In the fourth chapter, we study the theoretical level of intermolecular interactions that occur in the process of tertiary oil recovery, or competitive interactions involving molecules of non-ionic surfactants, oil and quartz rock where oil is accumulated. Calculations were developed using the semiempirical PM3 method (Parametric Model 3). We studied a set of ten non-ionic surfactants, natural and synthetic origin. The study of rock-surfactant interactions was performed on the surface of the quartz (001) completely hydroxylated. Results were obtained energetic and geometric orientations of various surfactants on quartz. QTAIM was obtained through the analysis of the electron density of interactions, and thus, providing details about the formation of hydrogen bonds and hydrogen-hydrogen systems studied. The results show that the adsorption of ethoxylated surfactants in the rock surface occurs through the hydrogen bonding of the type CH---O, and surfactants derivatives of polyols occurs by OH---O bonds. For structures adsorption studied, the large distance of the surfactant to the surface together with the low values of charge density, indicate that there is a very low interaction, characterizing physical adsorption in all surfactants studied. We demonstrated that surfactants with polar group comprising oxyethylene units, showed the lowest adsorption onto the surface of quartz, unlike the derivatives of polyols / O presente trabalho tem como objetivo o estudo a n?vel te?rico de alguns processos empregados no refino das fra??es do petr?leo e na recupera??o terci?ria deste fluido. No terceiro capitulo, investigamos um m?todo de hidrogena??o das fra??es de petr?leo atrav?s da QTAIM (Quantum Theory of Atoms in Molecules) e par?metros termodin?micos. O estudo das rea??es de hidrogena??o, bem como a estabilidade dos produtos formados, est? diretamente relacionada ? melhoria dos produtos de refino na ind?stria petroqu?mica. No quarto cap?tulo, realizamos o estudo a n?vel te?rico das intera??es intermoleculares que ocorrem no processo de recupera??o terci?ria de petr?leo, ou seja, as intera??es competitivas envolvendo mol?culas de tensoativos n?oi?nicos, o petr?leo e o quartzo da rocha onde o petr?leo est? acumulado. Os c?lculos foram desenvolvidos utilizando o m?todo semi-emp?rico PM3 (Parametric Model 3). Estudamos um conjunto de dez tensoativos n?o-ionicos, de origem natural e sint?ticos. O estudo das intera??es rocha-tensoativo foi realizado sobre a superf?cie do quartzo (001) completamente hidroxilada. Foram obtidos resultados energ?ticos e geom?tricos de v?rias orienta??es dos tensoativos sobre o quartzo. Atrav?s da QTAIM foi obtida a an?lise da densidade eletr?nica das intera??es, e assim, fornecendo detalhes sobre a forma??o de liga??es de hidrog?nio e hidrog?nio-hidrog?nio, nos sistemas estudados. Os resultados obtidos mostram que a adsor??o de tensoativos etoxilados na superf?cie da rocha ocorre atrav?s de liga??o de hidrog?nio do tipo C-H---O, e tensoativos derivados de poli?is ocorre por liga??es O-H---O. Para as estruturas de adsor??o estudadas, a grande dist?ncia do tensoativo para a superf?cie aliada com os baixos valores de densidade de carga, indicam que h? uma intera??o muito fraca, caracterizando uma adsor??o f?sica em todos os tensoativos estudados. Evidenciamos que tensoativos com o grupo polar constitu?do por unidades oxietileno, apresentaram a menor adsor??o sobre a superf?cie do quartzo, ao contr?rio dos derivados de poli?is