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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
| Identifer | oai:union.ndltd.org:IBICT/oai:repositorio.ufrn.br:123456789/17698 |
| Date | 22 February 2013 |
| Creators | Freitas, Gutto Raffayson Silva de |
| Contributors | CPF:03306745790, http://lattes.cnpq.br/6586639715910129, Vieira, Davi Serradella, CPF:27800669890, http://lattes.cnpq.br/4185159774625471, Rosembach J?nior, Nilton, CPF:03025178710, http://lattes.cnpq.br/6549308073609288, Pergher, Sibele Berenice Castella, CPF:50942611004, http://lattes.cnpq.br/5249001430287414, Dantas, Tereza Neuma de Castro, CPF:07286937391, http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4783139Z0&dataRevisao=null, Firme, Caio Lima |
| Publisher | Universidade Federal do Rio Grande do Norte, Programa de P?s-Gradua??o em Qu?mica, UFRN, BR, F?sico-Qu?mica; Qu?mica |
| Source Sets | IBICT Brazilian ETDs |
| Language | Portuguese |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/masterThesis |
| Format | application/pdf |
| Source | reponame:Repositório Institucional da UFRN, instname:Universidade Federal do Rio Grande do Norte, instacron:UFRN |
| Rights | info:eu-repo/semantics/openAccess |
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