Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models

Detalhes bibliográficos
Autor(a) principal: Courtial, Camila Gambini Pereira
Data de Publicação: 2016
Outros Autores: Ferrando, Nicolas, Lugo, Rafael, Mouginb, Pascal, Hemptinne, Jean Charles de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/32510
Resumo: tIn this work an analysis of the predictive capacity of two molecular models was evaluated on phaseequilibrium of systems involved in the biofuel processing. Group Contribution- Polar Perturbed- ChainStatistical Associating Fluid Theory (GC-PPC-SAFT) and Monte Carlo simulation were used. Predictivemultiphase equilibria at low and high pressures were computed for alcohol + ethyl or methyl esters,alcohol + glycerol, water + glycerol and ethanol + water. An analysis of different association schemes ofglycerol was performed. Heat of mixing was also used to assess the behavior of some systems. Thepredictions showed to be consistent with VLE data, with deviations <5% for alcohols + esters and alco-hols + glycerol, water + glycerol; and 5.4% for ethanol + water. Studies using heats of mixing predicted byGC-PPC-SAFT and structural information provided by molecular simulation indicated the Scheme 4C isthe most appropriate to describe the glycerol molecule
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spelling Courtial, Camila Gambini PereiraFerrando, NicolasLugo, RafaelMouginb, PascalHemptinne, Jean Charles de2021-05-13T14:06:03Z2021-05-13T14:06:03Z2016-12PEREIRA, C.G.; FERRANDO, N.; LUGO, R.; MOUGIN, P.; HEMPTINNE, J.C.. Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models. The Journal of Supercritical Fluids, v. 118, p. 64-78, 2016. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0896844616302315?via%3Dihub. Acesso em: 05 abr. 2021. https://doi.org/10.1016/j.supflu.2016.07.025.0896-8446https://repositorio.ufrn.br/handle/123456789/3251010.1016/j.supflu.2016.07.025ElsevierAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessBiofuelLow and high pressuresGC-PPC-SAFTMolecular simulationPredictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic modelsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articletIn this work an analysis of the predictive capacity of two molecular models was evaluated on phaseequilibrium of systems involved in the biofuel processing. Group Contribution- Polar Perturbed- ChainStatistical Associating Fluid Theory (GC-PPC-SAFT) and Monte Carlo simulation were used. Predictivemultiphase equilibria at low and high pressures were computed for alcohol + ethyl or methyl esters,alcohol + glycerol, water + glycerol and ethanol + water. An analysis of different association schemes ofglycerol was performed. Heat of mixing was also used to assess the behavior of some systems. Thepredictions showed to be consistent with VLE data, with deviations <5% for alcohols + esters and alco-hols + glycerol, water + glycerol; and 5.4% for ethanol + water. Studies using heats of mixing predicted byGC-PPC-SAFT and structural information provided by molecular simulation indicated the Scheme 4C isthe most appropriate to describe the glycerol moleculeengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNORIGINALPredictiveEvaluationPhase_PEREIRA_2016.pdfPredictiveEvaluationPhase_PEREIRA_2016.pdfArtigoapplication/pdf1755784https://repositorio.ufrn.br/bitstream/123456789/32510/1/PredictiveEvaluationPhase_PEREIRA_2016.pdf77301a761c949e49e1fd8f378fec3001MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/32510/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/32510/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/325102021-05-13 11:06:04.88oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2021-05-13T14:06:04Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
title Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
spellingShingle Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
Courtial, Camila Gambini Pereira
Biofuel
Low and high pressures
GC-PPC-SAFT
Molecular simulation
title_short Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
title_full Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
title_fullStr Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
title_full_unstemmed Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
title_sort Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models
author Courtial, Camila Gambini Pereira
author_facet Courtial, Camila Gambini Pereira
Ferrando, Nicolas
Lugo, Rafael
Mouginb, Pascal
Hemptinne, Jean Charles de
author_role author
author2 Ferrando, Nicolas
Lugo, Rafael
Mouginb, Pascal
Hemptinne, Jean Charles de
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Courtial, Camila Gambini Pereira
Ferrando, Nicolas
Lugo, Rafael
Mouginb, Pascal
Hemptinne, Jean Charles de
dc.subject.por.fl_str_mv Biofuel
Low and high pressures
GC-PPC-SAFT
Molecular simulation
topic Biofuel
Low and high pressures
GC-PPC-SAFT
Molecular simulation
description tIn this work an analysis of the predictive capacity of two molecular models was evaluated on phaseequilibrium of systems involved in the biofuel processing. Group Contribution- Polar Perturbed- ChainStatistical Associating Fluid Theory (GC-PPC-SAFT) and Monte Carlo simulation were used. Predictivemultiphase equilibria at low and high pressures were computed for alcohol + ethyl or methyl esters,alcohol + glycerol, water + glycerol and ethanol + water. An analysis of different association schemes ofglycerol was performed. Heat of mixing was also used to assess the behavior of some systems. Thepredictions showed to be consistent with VLE data, with deviations <5% for alcohols + esters and alco-hols + glycerol, water + glycerol; and 5.4% for ethanol + water. Studies using heats of mixing predicted byGC-PPC-SAFT and structural information provided by molecular simulation indicated the Scheme 4C isthe most appropriate to describe the glycerol molecule
publishDate 2016
dc.date.issued.fl_str_mv 2016-12
dc.date.accessioned.fl_str_mv 2021-05-13T14:06:03Z
dc.date.available.fl_str_mv 2021-05-13T14:06:03Z
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.; FERRANDO, N.; LUGO, R.; MOUGIN, P.; HEMPTINNE, J.C.. Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models. The Journal of Supercritical Fluids, v. 118, p. 64-78, 2016. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0896844616302315?via%3Dihub. Acesso em: 05 abr. 2021. https://doi.org/10.1016/j.supflu.2016.07.025.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/32510
dc.identifier.issn.none.fl_str_mv 0896-8446
dc.identifier.doi.none.fl_str_mv 10.1016/j.supflu.2016.07.025
identifier_str_mv PEREIRA, C.G.; FERRANDO, N.; LUGO, R.; MOUGIN, P.; HEMPTINNE, J.C.. Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models. The Journal of Supercritical Fluids, v. 118, p. 64-78, 2016. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0896844616302315?via%3Dihub. Acesso em: 05 abr. 2021. https://doi.org/10.1016/j.supflu.2016.07.025.
0896-8446
10.1016/j.supflu.2016.07.025
url https://repositorio.ufrn.br/handle/123456789/32510
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)
instacron:UFRN
instname_str Universidade Federal do Rio Grande do Norte (UFRN)
instacron_str UFRN
institution UFRN
reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
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