Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular

Detalhes bibliográficos
Autor(a) principal: Dalla, Carlos Eduardo Rambalducci
Data de Publicação: 2019
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações da UFRRJ
Texto Completo: https://rima.ufrrj.br/jspui/handle/20.500.14407/13335
Resumo: 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
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spelling Dalla, Carlos Eduardo RambalducciFurtado, Filipe Arantes120.997.237-96https://orcid.org/0000-0002-1736-4949http://lattes.cnpq.br/1582599762724324Furtado, Filipe Arantes120.997.237-96https://orcid.org/0000-0002-1736-4949http://lattes.cnpq.br/1582599762724324Barreto Júnior, Amaro Gomeshttps://orcid.org/0000-0001-8238-2310http://lattes.cnpq.br/1005756226202071Calçada, Luís Américohttps://orcid.org/0000-0001-6018-9800http://lattes.cnpq.br/5259178085279570142.219.957-69https://orcid.org/0000-0002-8078-6554http://lattes.cnpq.br/25223145134192132023-12-22T02:45:39Z2023-12-22T02:45:39Z2019-08-28DALLA, 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.https://rima.ufrrj.br/jspui/handle/20.500.14407/13335Para 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 poroCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível SuperiorTo 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 wallapplication/pdfporUniversidade Federal Rural do Rio de JaneiroPrograma de Pós-Graduação em Engenharia QuímicaUFRRJBrasilInstituto de TecnologiaTermodifusãoConfinamentoReservatóriosDinâmica molecularThermodiffusionConfinementMolecular dynamicsReservoirsEngenharia QuímicaDeterminação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecularDetermination of transport and structural properties of alkane mixture in bulk and confined in calcite poresinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisABREU, C. R. A. 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Nonequilibrium molecular dynamics simulations of coupled heat and mass transport in binary fluid mixtures in pores. International Journal of Thermophysics, v. 20, n. 3, p. 847–856, May 1999. ISSN 1572-9567. XIAO, S.; EDWARDS, S. A.; GRäTER, F. A new transferable forcefield for simulating the mechanics of CaCO3 crystals. The Journal of Physical Chemistry C, American Chemical Society (ACS), v. 115, n. 41, p. 20067–20075, sep 2011. YAN, T. et al. Molecular dynamics simulation of ionic liquids: the effect of electronic polarizability. The Journal of Physical Chemistry B, American Chemical Society (ACS), v. 108, n. 32, p. 11877–11881, aug 2004. YEH, I.-C.; HUMMER, G. System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions. The Journal of Physical Chemistry B, American Chemical Society (ACS), v. 108, n. 40, p. 15873–15879, oct 2004. YOUNGLOVE, B. A.; ELY, J. F. Thermophysical properties of fluids. 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 2005https://tede.ufrrj.br/retrieve/67696/2019%20-%20Carlos%20Eduardo%20Rambalducci%20Dalla.pdf.jpghttps://tede.ufrrj.br/jspui/handle/jspui/5272Submitted by Celso Magalhaes (celsomagalhaes@ufrrj.br) on 2021-11-26T14:28:04Z No. of bitstreams: 1 2019 - Carlos Eduardo Rambalducci Dalla.pdf: 15329826 bytes, checksum: 96d6c80e44666492cbe43fa69d5775e1 (MD5)Made available in DSpace on 2021-11-26T14:28:04Z (GMT). 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dc.title.por.fl_str_mv Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
dc.title.alternative.por.fl_str_mv Determination of transport and structural properties of alkane mixture in bulk and confined in calcite pores
title Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
spellingShingle Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
Dalla, Carlos Eduardo Rambalducci
Termodifusão
Confinamento
Reservatórios
Dinâmica molecular
Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
Engenharia Química
title_short Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
title_full Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
title_fullStr Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
title_full_unstemmed Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
title_sort Determinação das propriedades de transporte de misturas n-alcanos não confinadas e confinadas em poros de calcita utilizando dinâmica molecular
author Dalla, Carlos Eduardo Rambalducci
author_facet Dalla, Carlos Eduardo Rambalducci
author_role author
dc.contributor.author.fl_str_mv Dalla, Carlos Eduardo Rambalducci
dc.contributor.advisor1.fl_str_mv Furtado, Filipe Arantes
dc.contributor.advisor1ID.fl_str_mv 120.997.237-96
https://orcid.org/0000-0002-1736-4949
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/1582599762724324
dc.contributor.referee1.fl_str_mv Furtado, Filipe Arantes
dc.contributor.referee1ID.fl_str_mv 120.997.237-96
https://orcid.org/0000-0002-1736-4949
dc.contributor.referee1Lattes.fl_str_mv http://lattes.cnpq.br/1582599762724324
dc.contributor.referee2.fl_str_mv Barreto Júnior, Amaro Gomes
dc.contributor.referee2ID.fl_str_mv https://orcid.org/0000-0001-8238-2310
dc.contributor.referee2Lattes.fl_str_mv http://lattes.cnpq.br/1005756226202071
dc.contributor.referee3.fl_str_mv Calçada, Luís Américo
dc.contributor.referee3ID.fl_str_mv https://orcid.org/0000-0001-6018-9800
dc.contributor.referee3Lattes.fl_str_mv http://lattes.cnpq.br/5259178085279570
dc.contributor.authorID.fl_str_mv 142.219.957-69
https://orcid.org/0000-0002-8078-6554
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/2522314513419213
contributor_str_mv Furtado, Filipe Arantes
Furtado, Filipe Arantes
Barreto Júnior, Amaro Gomes
Calçada, Luís Américo
dc.subject.por.fl_str_mv Termodifusão
Confinamento
Reservatórios
Dinâmica molecular
topic Termodifusão
Confinamento
Reservatórios
Dinâmica molecular
Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
Engenharia Química
dc.subject.eng.fl_str_mv Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
dc.subject.cnpq.fl_str_mv Engenharia Química
description 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
publishDate 2019
dc.date.issued.fl_str_mv 2019-08-28
dc.date.accessioned.fl_str_mv 2023-12-22T02:45:39Z
dc.date.available.fl_str_mv 2023-12-22T02:45:39Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.citation.fl_str_mv 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.
dc.identifier.uri.fl_str_mv https://rima.ufrrj.br/jspui/handle/20.500.14407/13335
identifier_str_mv 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.
url https://rima.ufrrj.br/jspui/handle/20.500.14407/13335
dc.language.iso.fl_str_mv por
language por
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