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DC Field | Value | Language |
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dc.contributor.author | Dalla, Carlos Eduardo Rambalducci | |
dc.date.accessioned | 2023-12-22T02:45:39Z | - |
dc.date.available | 2023-12-22T02:45:39Z | - |
dc.date.issued | 2019-08-28 | |
dc.identifier.citation | DALLA, Carlos Eduardo Rambalducci. Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular. 2019.81 f. Dissertação (Mestrado em Engenharia Química) - Instituto de Tecnologia, Universidade Federal Rural do Rio de Janeiro, Seropédica, RJ, 2019. | por |
dc.identifier.uri | https://rima.ufrrj.br/jspui/handle/20.500.14407/13335 | - |
dc.description.abstract | Para suprir as demandas atuais e futuras de hidrocarbonetos e superar a escassez de novas descobertas em reservatórios convencionais, a indústria de petróleo tem concentrado seus esforços em reservatórios mais complexos (não-convencionais). Entre as complexidades pode-se destacar sistemas que estão submetidos a gradientes de temperatura verticais e horizontais. Neste contexto, a recuperação de fluidos presentes em reservatórios não-convencionais vem mostrando-se promissoras. A presença de gradientes de temperatura em misturas induz o surgimento de um fluxo mássico difusivo, fazendo surgir um gradiente de concentração. Este fenômeno é denominado efeito Soret ou termodifusão. O gradiente de concentração formado pela termodifusão é força motriz para o surgimento de um fluxo mássico difusivo. No estado estacionário, o fluxo mássico líquido é igual a zero, resultando em gradientes de temperatura e concentração plenamente desenvolvidos. Sendo assim, este trabalho tem como objetivo utilizar a dinâmica molecular em equilíbrio e não-equilíbrio para avaliar propriedades de transporte e estruturais de misturas de hidrocarbonetos em sistemas homogêneos presentes no seio de fase e confinados em poros estruturados de calcita. As propriedades de transporte foram obtidas via simulação molecular em equilíbrio através do formalismo de Green-Kubo e o coeficiente de Soret foi determinado utilizando o algoritmo com o método de BD-NEMD. O efeito do tamanho finito na determinação de propriedades de transporte também foi avaliado. Duas misturas de hidrocarbonetos foram estudas, uma com a finalidade de validar os métodos (n-pentano/n-decano), e outra de hidrocarbonetos leves (metano/n-butano) simulando reservatórios do tipo shale gas. O efeito do confinamento nestas propriedades foi avaliado para os graus de confinamento estudado. A distribuição de densidades vertical e horizontal nos poros estudados variou de acordo com o grau de confinamento, temperatura e composição, acentuando a elevada interação entre os componentes presentes na mistura e a parede do poro | por |
dc.description.sponsorship | CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior | por |
dc.format | application/pdf | * |
dc.language | por | por |
dc.publisher | Universidade Federal Rural do Rio de Janeiro | por |
dc.rights | Acesso Aberto | por |
dc.subject | Termodifusão | por |
dc.subject | Confinamento | por |
dc.subject | Reservatórios | por |
dc.subject | Dinâmica molecular | por |
dc.subject | Thermodiffusion | eng |
dc.subject | Confinement | eng |
dc.subject | Molecular dynamics | eng |
dc.subject | Reservoirs | eng |
dc.title | Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular | por |
dc.title.alternative | Determination of transport and structural properties of alkane mixture in bulk and confined in calcite pores | por |
dc.type | Dissertação | por |
dc.description.abstractOther | To meet current and future hydrocarbon demands and overcome the shortage of newly discovered in conventional reservoirs, the oil industry has concentrated its efforts in more complex (unconventional) reservoirs. Among the complexities can be highlighted systems that are subjected to vertical and horizontal temperature gradients . In this context, the recovery of fluids present in unconventional reservoirs has been promising. The presence of temperature gradients in mixtures induces the emergence of diffusive mass flow, giving rise to a gradient of concentration. This phenomenon is called the Soret effect or thermodiffusion. The gradient of concentration formed by thermodiffusion is the driving force for the emergence of a diffusive mass. At steady state, the net mass flow is zero, resulting in a fully developed temperature and concentration gradients. This work aims to use equilibrium and non-equilibrium molecular dynamics to evaluate transport and structural properties of hydrocarbon mixtures in bulk and confined systems structured pores of calcite. The transport properties were obtained via equilibrium molecular simulation through the Green-Kubo formalism and the Soret coefficient was determined using the BD-NEMD algorithm. The effect of finite size on transport properties determination was also evaluated. Two hydrocarbon mixtures were studied, one to validate the methods (n-pentane/n-decane), and one for light hydrocarbons (methane/n-butane) simulating fluid in shale gas reservoirs. The effect of confinement on these properties were evaluated for the degrees of confinement studied. The distribution of vertical and horizontal densities in the pores studied varied according to the degree of confinement, temperature, and composition, emphasizing the high interaction between mixture and pore wall | eng |
dc.contributor.advisor1 | Furtado, Filipe Arantes | |
dc.contributor.advisor1ID | 120.997.237-96 | por |
dc.contributor.advisor1ID | https://orcid.org/0000-0002-1736-4949 | por |
dc.contributor.advisor1Lattes | http://lattes.cnpq.br/1582599762724324 | por |
dc.contributor.referee1 | Furtado, Filipe Arantes | |
dc.contributor.referee1ID | 120.997.237-96 | por |
dc.contributor.referee1ID | https://orcid.org/0000-0002-1736-4949 | por |
dc.contributor.referee1Lattes | http://lattes.cnpq.br/1582599762724324 | por |
dc.contributor.referee2 | Barreto Júnior, Amaro Gomes | |
dc.contributor.referee2ID | https://orcid.org/0000-0001-8238-2310 | por |
dc.contributor.referee2Lattes | http://lattes.cnpq.br/1005756226202071 | por |
dc.contributor.referee3 | Calçada, Luís Américo | |
dc.contributor.referee3ID | https://orcid.org/0000-0001-6018-9800 | por |
dc.contributor.referee3Lattes | http://lattes.cnpq.br/5259178085279570 | por |
dc.creator.ID | 142.219.957-69 | por |
dc.creator.ID | https://orcid.org/0000-0002-8078-6554 | por |
dc.creator.Lattes | http://lattes.cnpq.br/2522314513419213 | por |
dc.publisher.country | Brasil | por |
dc.publisher.department | Instituto de Tecnologia | por |
dc.publisher.initials | UFRRJ | por |
dc.publisher.program | Programa de Pós-Graduação em Engenharia Química | por |
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II. methane, ethane, propane, isobutane, and normal butane. Journal of Physical and Chemical Reference Data, AIP Publishing, v. 16, n. 4, p. 577–798, oct 1987. ZHANG, M.; MüLLER-PLATHE, F. Reverse nonequilibrium molecular-dynamics calculation of the soret coefficient in liquid benzene/cyclohexane mixtures. The Journal of Chemical Physics, AIP Publishing, v. 123, n. 12, p. 124502, sep 2005 | por |
dc.subject.cnpq | Engenharia Química | por |
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