Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular

Detalhes bibliográficos
Ano de defesa: 2019
Autor(a) principal: Dalla, Carlos Eduardo Rambalducci lattes
Orientador(a): Furtado, Filipe Arantes lattes
Banca de defesa: Furtado, Filipe Arantes lattes, Barreto J?nior, Amaro Gomes lattes, Cal?ada, Lu?s Am?rico lattes
Tipo de documento: Dissertação
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Universidade Federal Rural do Rio de Janeiro
Programa de Pós-Graduação: Programa de P?s-Gradua??o em Engenharia Qu?mica
Departamento: Instituto de Tecnologia
País: Brasil
Palavras-chave em Português:
Termodifus?o
Confinamento
Reservat?rios
Din?mica molecular
Palavras-chave em Inglês:
Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
Área do conhecimento CNPq:
Engenharia Qu?mica
Link de acesso: https://tede.ufrrj.br/jspui/handle/jspui/5272
Resumo: 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
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spelling Furtado, 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 J?nior, Amaro Gomeshttps://orcid.org/0000-0001-8238-2310http://lattes.cnpq.br/1005756226202071Cal?ada, Lu?s Am?ricohttps://orcid.org/0000-0001-6018-9800http://lattes.cnpq.br/5259178085279570142.219.957-69https://orcid.org/0000-0002-8078-6554http://lattes.cnpq.br/2522314513419213Dalla, Carlos Eduardo Rambalducci2021-11-26T14:28:04Z2019-08-28DALLA, Carlos Eduardo Rambalducci. Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular. 2019.81 f. Disserta??o (Mestrado em Engenharia Qu?mica) - Instituto de Tecnologia, Universidade Federal Rural do Rio de Janeiro, Serop?dica, RJ, 2019.https://tede.ufrrj.br/jspui/handle/jspui/5272To 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 wallPara suprir as demandas atuais e futuras de hidrocarbonetos e superar a escassez de novas descobertas em reservat?rios convencionais, a ind?stria de petr?leo tem concentrado seus esfor?os em reservat?rios mais complexos (n?o-convencionais). Entre as complexidades pode-se destacar sistemas que est?o submetidos a gradientes de temperatura verticais e horizontais. Neste contexto, a recupera??o de fluidos presentes em reservat?rios n?o-convencionais vem mostrando-se promissoras. A presen?a de gradientes de temperatura em misturas induz o surgimento de um fluxo m?ssico difusivo, fazendo surgir um gradiente de concentra??o. Este fen?meno ? denominado efeito Soret ou termodifus?o. O gradiente de concentra??o formado pela termodifus?o ? for?a motriz para o surgimento de um fluxo m?ssico difusivo. No estado estacion?rio, o fluxo m?ssico l?quido ? igual a zero, resultando em gradientes de temperatura e concentra??o plenamente desenvolvidos. Sendo assim, este trabalho tem como objetivo utilizar a din?mica molecular em equil?brio e n?o-equil?brio para avaliar propriedades de transporte e estruturais de misturas de hidrocarbonetos em sistemas homog?neos presentes no seio de fase e confinados em poros estruturados de calcita. As propriedades de transporte foram obtidas via simula??o molecular em equil?brio atrav?s do formalismo de Green-Kubo e o coeficiente de Soret foi determinado utilizando o algoritmo com o m?todo de BD-NEMD. O efeito do tamanho finito na determina??o de propriedades de transporte tamb?m foi avaliado. Duas misturas de hidrocarbonetos foram estudas, uma com a finalidade de validar os m?todos (n-pentano/n-decano), e outra de hidrocarbonetos leves (metano/n-butano) simulando reservat?rios do tipo shale gas. O efeito do confinamento nestas propriedades foi avaliado para os graus de confinamento estudado. A distribui??o de densidades vertical e horizontal nos poros estudados variou de acordo com o grau de confinamento, temperatura e composi??o, acentuando a elevada intera??o entre os componentes presentes na mistura e a parede do poroSubmitted 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). No. of bitstreams: 1 2019 - Carlos Eduardo Rambalducci Dalla.pdf: 15329826 bytes, checksum: 96d6c80e44666492cbe43fa69d5775e1 (MD5) Previous issue date: 2019-08-28CAPES - Coordena??o de Aperfei?oamento de Pessoal de N?vel Superiorapplication/pdfhttps://tede.ufrrj.br/retrieve/67696/2019%20-%20Carlos%20Eduardo%20Rambalducci%20Dalla.pdf.jpgporUniversidade Federal Rural do Rio de JaneiroPrograma de P?s-Gradua??o em Engenharia Qu?micaUFRRJBrasilInstituto de TecnologiaABREU, C. R. A. Playmol is a(nother) software for building molecular models. http://atoms.peq.coppe.ufrj.br/playmol/, 2019. AGUILERA, R. Shale gas reservoirs: Theoretical, practical and research issues. Petroleum Research, Elsevier BV, v. 1, n. 1, p. 10?26, sep 2016. AIMOLI, C. G.; MAGINN, E. J.; ABREU, C. R. Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations. Fluid Phase Equilibria, Elsevier BV, v. 368, p. 80?90, apr 2014. AIMOLI, C. G.; MAGINN, E. 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Reverse nonequilibrium molecular-dynamics calculation of the soret coefficient in liquid benzene/cyclohexane mixtures. 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dc.title.por.fl_str_mv Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica 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 Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
spellingShingle Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
Dalla, Carlos Eduardo Rambalducci
Termodifus?o
Confinamento
Reservat?rios
Din?mica molecular
Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
Engenharia Qu?mica
title_short Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
title_full Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
title_fullStr Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
title_full_unstemmed Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
title_sort Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular
author Dalla, Carlos Eduardo Rambalducci
author_facet Dalla, Carlos Eduardo Rambalducci
author_role author
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 J?nior, 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 Cal?ada, Lu?s Am?rico
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
dc.contributor.author.fl_str_mv Dalla, Carlos Eduardo Rambalducci
contributor_str_mv Furtado, Filipe Arantes
Furtado, Filipe Arantes
Barreto J?nior, Amaro Gomes
Cal?ada, Lu?s Am?rico
dc.subject.por.fl_str_mv Termodifus?o
Confinamento
Reservat?rios
Din?mica molecular
topic Termodifus?o
Confinamento
Reservat?rios
Din?mica molecular
Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
Engenharia Qu?mica
dc.subject.eng.fl_str_mv Thermodiffusion
Confinement
Molecular dynamics
Reservoirs
dc.subject.cnpq.fl_str_mv Engenharia Qu?mica
description 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
publishDate 2019
dc.date.issued.fl_str_mv 2019-08-28
dc.date.accessioned.fl_str_mv 2021-11-26T14:28:04Z
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. Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular. 2019.81 f. Disserta??o (Mestrado em Engenharia Qu?mica) - Instituto de Tecnologia, Universidade Federal Rural do Rio de Janeiro, Serop?dica, RJ, 2019.
dc.identifier.uri.fl_str_mv https://tede.ufrrj.br/jspui/handle/jspui/5272
identifier_str_mv DALLA, Carlos Eduardo Rambalducci. Determina??o das propriedades de transporte de misturas n-alcanos n?o confinadas e confinadas em poros de calcita utilizando din?mica molecular. 2019.81 f. Disserta??o (Mestrado em Engenharia Qu?mica) - Instituto de Tecnologia, Universidade Federal Rural do Rio de Janeiro, Serop?dica, RJ, 2019.
url https://tede.ufrrj.br/jspui/handle/jspui/5272
dc.language.iso.fl_str_mv por
language por
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