Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRN |
Texto Completo: | https://repositorio.ufrn.br/handle/123456789/32484 |
Resumo: | In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain- Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the Anisotropic United Atoms (AUA4) force field were performed. Data from literature for the binary systems of guaiacol with CO2, ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small and toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected |
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Courtial, Camila Gambini PereiraFéjean, ChristopheBetoulle, StéphaneFerrando, NicolasLugo, RafaelHemptinne, Jean Charles deMougin, Pascal2021-05-10T20:49:46Z2021-05-10T20:49:46Z2018-08-25PEREIRA, C. G.; FÉJEAN, C.; BETOULLE, S.; FERRANDO, N.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium. Fluid Phase Equilibria, v. 470, p. 75-90, 2018. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381218300438?via%3Dihub. Acesso em: 03 abr. 2021. https://doi.org/10.1016/j.fluid.2018.01.03510.1016/j.fluid.2018.01.0350378-3812https://repositorio.ufrn.br/handle/123456789/32484ElsevierPhase equilibriaGuaiacolGC-PPC-SAFTMolecular simulationGuaiacol and its mixtures: New data and predictive models part 1: Phase equilibriuminfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleIn the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain- Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the Anisotropic United Atoms (AUA4) force field were performed. Data from literature for the binary systems of guaiacol with CO2, ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small and toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detectedengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/32484/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/32484/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/324842023-02-06 15:48:23.889oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-06T18:48:23Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false |
dc.title.pt_BR.fl_str_mv |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
title |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
spellingShingle |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium Courtial, Camila Gambini Pereira Phase equilibria Guaiacol GC-PPC-SAFT Molecular simulation |
title_short |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
title_full |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
title_fullStr |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
title_full_unstemmed |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
title_sort |
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium |
author |
Courtial, Camila Gambini Pereira |
author_facet |
Courtial, Camila Gambini Pereira Féjean, Christophe Betoulle, Stéphane Ferrando, Nicolas Lugo, Rafael Hemptinne, Jean Charles de Mougin, Pascal |
author_role |
author |
author2 |
Féjean, Christophe Betoulle, Stéphane Ferrando, Nicolas Lugo, Rafael Hemptinne, Jean Charles de Mougin, Pascal |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Courtial, Camila Gambini Pereira Féjean, Christophe Betoulle, Stéphane Ferrando, Nicolas Lugo, Rafael Hemptinne, Jean Charles de Mougin, Pascal |
dc.subject.por.fl_str_mv |
Phase equilibria Guaiacol GC-PPC-SAFT Molecular simulation |
topic |
Phase equilibria Guaiacol GC-PPC-SAFT Molecular simulation |
description |
In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain- Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the Anisotropic United Atoms (AUA4) force field were performed. Data from literature for the binary systems of guaiacol with CO2, ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small and toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected |
publishDate |
2018 |
dc.date.issued.fl_str_mv |
2018-08-25 |
dc.date.accessioned.fl_str_mv |
2021-05-10T20:49:46Z |
dc.date.available.fl_str_mv |
2021-05-10T20:49:46Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
PEREIRA, C. G.; FÉJEAN, C.; BETOULLE, S.; FERRANDO, N.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium. Fluid Phase Equilibria, v. 470, p. 75-90, 2018. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381218300438?via%3Dihub. Acesso em: 03 abr. 2021. https://doi.org/10.1016/j.fluid.2018.01.035 |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufrn.br/handle/123456789/32484 |
dc.identifier.issn.none.fl_str_mv |
10.1016/j.fluid.2018.01.035 0378-3812 |
identifier_str_mv |
PEREIRA, C. G.; FÉJEAN, C.; BETOULLE, S.; FERRANDO, N.; LUGO, R.; HEMPTINNE, J.C.; MOUGIN, P.. Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium. Fluid Phase Equilibria, v. 470, p. 75-90, 2018. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0378381218300438?via%3Dihub. Acesso em: 03 abr. 2021. https://doi.org/10.1016/j.fluid.2018.01.035 10.1016/j.fluid.2018.01.035 0378-3812 |
url |
https://repositorio.ufrn.br/handle/123456789/32484 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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reponame:Repositório Institucional da UFRN instname:Universidade Federal do Rio Grande do Norte (UFRN) instacron:UFRN |
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UFRN |
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Repositório Institucional da UFRN |
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Repositório Institucional da UFRN |
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