Modelling of phase equilibria for associating mixtures using an equation of state

Detalhes bibliográficos
Autor(a) principal: Ferreira, Olga
Data de Publicação: 2004
Outros Autores: Brignole, Esteban A., Macedo, Maria E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10198/2175
Resumo: In the present work, the group contribution with association equation of state (GCA-EoS) is extended to represent phase equilibria in mixtures containing acids, esters, and ketones, with water, alcohols, and any number of inert components. Association effects are represented by a group-contribution approach. Self- and cross-association between the associating groups present in these mixtures are considered. The GCA-EoS model is compared to the group-contribution method MHV2, which does not take into account explicitly association effects. The results obtained with the GCA-EoS model are, in general, more accurate when compared to the ones achieved by the MHV2 equation with less number of parameters. Model predictions are presented for binary self- and cross-associating mixtures.
id RCAP_a78d58deaa61d11400112b55e800c9ba
oai_identifier_str oai:bibliotecadigital.ipb.pt:10198/2175
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Modelling of phase equilibria for associating mixtures using an equation of statePhase equilibriaEquation of stateGroup-contribution modelAssociationIn the present work, the group contribution with association equation of state (GCA-EoS) is extended to represent phase equilibria in mixtures containing acids, esters, and ketones, with water, alcohols, and any number of inert components. Association effects are represented by a group-contribution approach. Self- and cross-association between the associating groups present in these mixtures are considered. The GCA-EoS model is compared to the group-contribution method MHV2, which does not take into account explicitly association effects. The results obtained with the GCA-EoS model are, in general, more accurate when compared to the ones achieved by the MHV2 equation with less number of parameters. Model predictions are presented for binary self- and cross-associating mixtures.O. Ferreira acknowledges financial support from the PRAXIS program, FCT, Lisbon Portugal (SFRH/BD/879/2000). E.A. Brignole acknowledges financial support from CONICET, Argentina and the Universidad Nacional del Sur.ElsevierBiblioteca Digital do IPBFerreira, OlgaBrignole, Esteban A.Macedo, Maria E.2010-02-25T16:27:51Z20042004-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfapplication/pdfhttp://hdl.handle.net/10198/2175engFerreira, Olga; Brignole, Esteban A.; Macedo, Maria E. (2004). Modelling of phase equilibria for associating mixtures using an equation of state. Journal Chemical Thermodynamics. ISSN 1520-5134. 36:12, p.1105-11170021-9614doi:10.1016/j.jct.2004.07.001info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-11-21T10:06:04Zoai:bibliotecadigital.ipb.pt:10198/2175Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T22:55:16.279250Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Modelling of phase equilibria for associating mixtures using an equation of state
title Modelling of phase equilibria for associating mixtures using an equation of state
spellingShingle Modelling of phase equilibria for associating mixtures using an equation of state
Ferreira, Olga
Phase equilibria
Equation of state
Group-contribution model
Association
title_short Modelling of phase equilibria for associating mixtures using an equation of state
title_full Modelling of phase equilibria for associating mixtures using an equation of state
title_fullStr Modelling of phase equilibria for associating mixtures using an equation of state
title_full_unstemmed Modelling of phase equilibria for associating mixtures using an equation of state
title_sort Modelling of phase equilibria for associating mixtures using an equation of state
author Ferreira, Olga
author_facet Ferreira, Olga
Brignole, Esteban A.
Macedo, Maria E.
author_role author
author2 Brignole, Esteban A.
Macedo, Maria E.
author2_role author
author
dc.contributor.none.fl_str_mv Biblioteca Digital do IPB
dc.contributor.author.fl_str_mv Ferreira, Olga
Brignole, Esteban A.
Macedo, Maria E.
dc.subject.por.fl_str_mv Phase equilibria
Equation of state
Group-contribution model
Association
topic Phase equilibria
Equation of state
Group-contribution model
Association
description In the present work, the group contribution with association equation of state (GCA-EoS) is extended to represent phase equilibria in mixtures containing acids, esters, and ketones, with water, alcohols, and any number of inert components. Association effects are represented by a group-contribution approach. Self- and cross-association between the associating groups present in these mixtures are considered. The GCA-EoS model is compared to the group-contribution method MHV2, which does not take into account explicitly association effects. The results obtained with the GCA-EoS model are, in general, more accurate when compared to the ones achieved by the MHV2 equation with less number of parameters. Model predictions are presented for binary self- and cross-associating mixtures.
publishDate 2004
dc.date.none.fl_str_mv 2004
2004-01-01T00:00:00Z
2010-02-25T16:27:51Z
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.uri.fl_str_mv http://hdl.handle.net/10198/2175
url http://hdl.handle.net/10198/2175
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Ferreira, Olga; Brignole, Esteban A.; Macedo, Maria E. (2004). Modelling of phase equilibria for associating mixtures using an equation of state. Journal Chemical Thermodynamics. ISSN 1520-5134. 36:12, p.1105-1117
0021-9614
doi:10.1016/j.jct.2004.07.001
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
_version_ 1799135155570343936

Registros relacionados