Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids

Bibliographic Details
Main Author: Ferreira, Olga
Publication Date: 2002
Other Authors: Orge, Beatriz, Foco, Gloria, Bottini, Susana B.
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: http://hdl.handle.net/10198/2176
Summary: A modified UNIFAC group contribution model for the prediction of activity coefficients in associating solutions (A-UNIFAC) is applied to calculate phase equilibria in binary and ternary mixtures of associating and non-associating species, including alcohols, water, carboxylic acids, esters, alkanes, aromatic hydrocarbons and alkyl chlorides. Self- and cross-association in these mixtures is adequately described by the definition of a single hydrogen-bonding group. The new model is able to give good predictions of vapor-liquid equilibria, liquid-liquid equilibria and infinite dilution activity coefficients, using a single set of group-interaction parameters.
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spelling Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acidsActivity coefficientAssociationGroup contributionA modified UNIFAC group contribution model for the prediction of activity coefficients in associating solutions (A-UNIFAC) is applied to calculate phase equilibria in binary and ternary mixtures of associating and non-associating species, including alcohols, water, carboxylic acids, esters, alkanes, aromatic hydrocarbons and alkyl chlorides. Self- and cross-association in these mixtures is adequately described by the definition of a single hydrogen-bonding group. The new model is able to give good predictions of vapor-liquid equilibria, liquid-liquid equilibria and infinite dilution activity coefficients, using a single set of group-interaction parameters.The authors are grateful to the Argentinian National Research Council (CONICET) and to Universidad Nacional del Sur (UNS) for financial support. M.O. Ferreira acknowledges financial support from the PRAXIS program, FCT, Lisbon, Portugal.Biblioteca Digital do IPBFerreira, OlgaOrge, BeatrizFoco, GloriaBottini, Susana B.2010-02-25T16:55:52Z20022002-01-01T00:00:00Zconference objectinfo:eu-repo/semantics/publishedVersionapplication/pdfapplication/pdfhttp://hdl.handle.net/10198/2176engFerreira, Olga, Orge, Beatriz; Foco, Gloria; Bottini, Susana B. (2002) - Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids. In Proceedings of the VI Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Desig. Iguazu, Argentina.info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2025-02-25T11:55:29Zoai:bibliotecadigital.ipb.pt:10198/2176Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T11:17:03.911101Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
title Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
spellingShingle Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
Ferreira, Olga
Activity coefficient
Association
Group contribution
title_short Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
title_full Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
title_fullStr Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
title_full_unstemmed Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
title_sort Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids
author Ferreira, Olga
author_facet Ferreira, Olga
Orge, Beatriz
Foco, Gloria
Bottini, Susana B.
author_role author
author2 Orge, Beatriz
Foco, Gloria
Bottini, Susana B.
author2_role author
author
author
dc.contributor.none.fl_str_mv Biblioteca Digital do IPB
dc.contributor.author.fl_str_mv Ferreira, Olga
Orge, Beatriz
Foco, Gloria
Bottini, Susana B.
dc.subject.por.fl_str_mv Activity coefficient
Association
Group contribution
topic Activity coefficient
Association
Group contribution
description A modified UNIFAC group contribution model for the prediction of activity coefficients in associating solutions (A-UNIFAC) is applied to calculate phase equilibria in binary and ternary mixtures of associating and non-associating species, including alcohols, water, carboxylic acids, esters, alkanes, aromatic hydrocarbons and alkyl chlorides. Self- and cross-association in these mixtures is adequately described by the definition of a single hydrogen-bonding group. The new model is able to give good predictions of vapor-liquid equilibria, liquid-liquid equilibria and infinite dilution activity coefficients, using a single set of group-interaction parameters.
publishDate 2002
dc.date.none.fl_str_mv 2002
2002-01-01T00:00:00Z
2010-02-25T16:55:52Z
dc.type.driver.fl_str_mv conference object
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10198/2176
url http://hdl.handle.net/10198/2176
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Ferreira, Olga, Orge, Beatriz; Foco, Gloria; Bottini, Susana B. (2002) - Group contribution modeling of activity coefficients in associating solutions containing water, alcohols and carboxylic acids. In Proceedings of the VI Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Desig. Iguazu, Argentina.
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.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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