Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions

Detalhes bibliográficos
Autor(a) principal: Courtial, Camila Gambini Pereira
Data de Publicação: 2014
Outros Autores: Grandjean, Laurent, Betoulle, Stéphane, Ferrando, Nicolas, Féjean, Christophe, Lugo, Rafael, Hemptinne, Jean Charles de, Mougin, Pascal
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/32539
Resumo: The present work proposes an analysis of the solubility of a number of important gases in some representative oxygenated molecules of bio-oils. New experimental equilibrium (VLE, LLE, VLLE) data are presented for binary and ternary systems containing the oxygenated compounds m-cresol, 2-ethylphenol and 2,3-benzofuran in the presence of methane and carbon dioxide. The data were obtained using PVT cells. These data and additional systems with phenol were compared with predictive or semi-predictive approaches as the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory), PSRK (Predictive Soave–Redlich–Kwong) equations of state and molecular simulation. The predicted values showed to be consistent with both new and existing experimental data. The use of the predictive binary interaction parameter with GC-PPC-SAFT makes it possible to have accurate calculations, in particular with regard to the risk of liquid–liquid phase split in the presence of high pressure CO2. Vapor–Liquid equilibria for these oxygenated compounds were calculated for systems considering other small compounds important in hydrotreatment as hydrogen, CO, H2S and NH3. When no data exist, the different predictive approaches were used in order to evaluate the effect of the gas type or that of the solvent on the gas solubility
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spelling Courtial, Camila Gambini PereiraGrandjean, LaurentBetoulle, StéphaneFerrando, NicolasFéjean, ChristopheLugo, RafaelHemptinne, Jean Charles deMougin, Pascal2021-05-19T00:10:09Z2021-05-19T00:10:09Z2014-08-17PEREIRA, C.G.; GRANDJEAN, L.; BETOULLE, S.; FERRANDO, N.; FÉJEAN, C.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions. Fluid Phase Equilibria, v. 382, p. 219-234, 2014. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381214004567?via%3Dihub. Acesso em: 06 abr. 2021. https://doi.org/10.1016/j.fluid.2014.08.0110378-3812https://repositorio.ufrn.br/handle/123456789/3253910.1016/j.fluid.2014.08.011ElsevierAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessPhase equilibriaOxygenated compoundsGC-PPC-SAFTPSRKMolecular simulationPhase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictionsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleThe present work proposes an analysis of the solubility of a number of important gases in some representative oxygenated molecules of bio-oils. New experimental equilibrium (VLE, LLE, VLLE) data are presented for binary and ternary systems containing the oxygenated compounds m-cresol, 2-ethylphenol and 2,3-benzofuran in the presence of methane and carbon dioxide. The data were obtained using PVT cells. These data and additional systems with phenol were compared with predictive or semi-predictive approaches as the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory), PSRK (Predictive Soave–Redlich–Kwong) equations of state and molecular simulation. The predicted values showed to be consistent with both new and existing experimental data. The use of the predictive binary interaction parameter with GC-PPC-SAFT makes it possible to have accurate calculations, in particular with regard to the risk of liquid–liquid phase split in the presence of high pressure CO2. Vapor–Liquid equilibria for these oxygenated compounds were calculated for systems considering other small compounds important in hydrotreatment as hydrogen, CO, H2S and NH3. When no data exist, the different predictive approaches were used in order to evaluate the effect of the gas type or that of the solvent on the gas solubilityengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/32539/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/32539/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/325392023-02-06 15:45:58.066oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-06T18:45:58Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
title Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
spellingShingle Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
Courtial, Camila Gambini Pereira
Phase equilibria
Oxygenated compounds
GC-PPC-SAFT
PSRK
Molecular simulation
title_short Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
title_full Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
title_fullStr Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
title_full_unstemmed Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
title_sort Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions
author Courtial, Camila Gambini Pereira
author_facet Courtial, Camila Gambini Pereira
Grandjean, Laurent
Betoulle, Stéphane
Ferrando, Nicolas
Féjean, Christophe
Lugo, Rafael
Hemptinne, Jean Charles de
Mougin, Pascal
author_role author
author2 Grandjean, Laurent
Betoulle, Stéphane
Ferrando, Nicolas
Féjean, Christophe
Lugo, Rafael
Hemptinne, Jean Charles de
Mougin, Pascal
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Courtial, Camila Gambini Pereira
Grandjean, Laurent
Betoulle, Stéphane
Ferrando, Nicolas
Féjean, Christophe
Lugo, Rafael
Hemptinne, Jean Charles de
Mougin, Pascal
dc.subject.por.fl_str_mv Phase equilibria
Oxygenated compounds
GC-PPC-SAFT
PSRK
Molecular simulation
topic Phase equilibria
Oxygenated compounds
GC-PPC-SAFT
PSRK
Molecular simulation
description The present work proposes an analysis of the solubility of a number of important gases in some representative oxygenated molecules of bio-oils. New experimental equilibrium (VLE, LLE, VLLE) data are presented for binary and ternary systems containing the oxygenated compounds m-cresol, 2-ethylphenol and 2,3-benzofuran in the presence of methane and carbon dioxide. The data were obtained using PVT cells. These data and additional systems with phenol were compared with predictive or semi-predictive approaches as the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory), PSRK (Predictive Soave–Redlich–Kwong) equations of state and molecular simulation. The predicted values showed to be consistent with both new and existing experimental data. The use of the predictive binary interaction parameter with GC-PPC-SAFT makes it possible to have accurate calculations, in particular with regard to the risk of liquid–liquid phase split in the presence of high pressure CO2. Vapor–Liquid equilibria for these oxygenated compounds were calculated for systems considering other small compounds important in hydrotreatment as hydrogen, CO, H2S and NH3. When no data exist, the different predictive approaches were used in order to evaluate the effect of the gas type or that of the solvent on the gas solubility
publishDate 2014
dc.date.issued.fl_str_mv 2014-08-17
dc.date.accessioned.fl_str_mv 2021-05-19T00:10:09Z
dc.date.available.fl_str_mv 2021-05-19T00:10:09Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.citation.fl_str_mv PEREIRA, C.G.; GRANDJEAN, L.; BETOULLE, S.; FERRANDO, N.; FÉJEAN, C.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions. Fluid Phase Equilibria, v. 382, p. 219-234, 2014. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381214004567?via%3Dihub. Acesso em: 06 abr. 2021. https://doi.org/10.1016/j.fluid.2014.08.011
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/32539
dc.identifier.issn.none.fl_str_mv 0378-3812
dc.identifier.doi.none.fl_str_mv 10.1016/j.fluid.2014.08.011
identifier_str_mv PEREIRA, C.G.; GRANDJEAN, L.; BETOULLE, S.; FERRANDO, N.; FÉJEAN, C.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3: Experimental data and predictions. Fluid Phase Equilibria, v. 382, p. 219-234, 2014. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381214004567?via%3Dihub. Acesso em: 06 abr. 2021. https://doi.org/10.1016/j.fluid.2014.08.011
0378-3812
10.1016/j.fluid.2014.08.011
url https://repositorio.ufrn.br/handle/123456789/32539
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
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