A pairwise surface contact equation of state : COSMO-SAC-Phi
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/217157 |
Resumo: | In this work a new method for inclusion of pressure effects in COSMO-type activity coefficient models is proposed. The extension consists in the direct combination of COSMO-SAC and lattice-fluid ideas by the inclusion of free volume in form of holes. The effort when computing pressure (given temperature, volume, and mole numbers) with the proposed model is similar to the cost for computing activity coefficients with any COSMO-type implementation. For given pressure, computational cost increases since an iterative method is needed. This concept was tested for representative substances and mixtures, ranging from light gases to molecules with up to 10 carbons. The proposed model was able to correlate experimental data of saturation pressure and saturated liquid volume of pure substances with deviations of 1.16% and 1.59%, respectively. In mixture vapor-liquid equilibria predictions, the resulting model was superior to Soave-Redlich-Kwong with Mathias-Copeman a-function and the classic van der Waals mixing rule in almost all cases tested and similar to PSRK method, from low pressures to over 100 bar. Good predictions of liquid-liquid equilibrium were also observed, performing similarly to UNIFAC-LLE, with improved responses at high temperatures and pressures. |
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Soares, Rafael de PelegriniBaladão, Luís FernandoStaudt, Paula Bettio2021-01-08T04:07:14Z20190378-3812http://hdl.handle.net/10183/217157001115085In this work a new method for inclusion of pressure effects in COSMO-type activity coefficient models is proposed. The extension consists in the direct combination of COSMO-SAC and lattice-fluid ideas by the inclusion of free volume in form of holes. The effort when computing pressure (given temperature, volume, and mole numbers) with the proposed model is similar to the cost for computing activity coefficients with any COSMO-type implementation. For given pressure, computational cost increases since an iterative method is needed. This concept was tested for representative substances and mixtures, ranging from light gases to molecules with up to 10 carbons. The proposed model was able to correlate experimental data of saturation pressure and saturated liquid volume of pure substances with deviations of 1.16% and 1.59%, respectively. In mixture vapor-liquid equilibria predictions, the resulting model was superior to Soave-Redlich-Kwong with Mathias-Copeman a-function and the classic van der Waals mixing rule in almost all cases tested and similar to PSRK method, from low pressures to over 100 bar. Good predictions of liquid-liquid equilibrium were also observed, performing similarly to UNIFAC-LLE, with improved responses at high temperatures and pressures.application/pdfengFluid phase equilibria [recurso eletrônico]. [Amsterdam]. Vol. 488 (June 2019), p. 13-26EquaçõesFluidosCOSMO-RSCOSMO-SACF-SACAssociationLattice-fluidA pairwise surface contact equation of state : COSMO-SAC-PhiEstrangeiroinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSTEXT001115085.pdf.txt001115085.pdf.txtExtracted Texttext/plain56345http://www.lume.ufrgs.br/bitstream/10183/217157/2/001115085.pdf.txtcdc9e5148e1d3e0bbfaa03d14d3c43cfMD52ORIGINAL001115085.pdfTexto completo (inglês)application/pdf3491456http://www.lume.ufrgs.br/bitstream/10183/217157/1/001115085.pdf19df9f87034a32f52b71cb7763f3c5d5MD5110183/2171572021-03-09 04:53:45.888054oai:www.lume.ufrgs.br:10183/217157Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2021-03-09T07:53:45Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
title |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
spellingShingle |
A pairwise surface contact equation of state : COSMO-SAC-Phi Soares, Rafael de Pelegrini Equações Fluidos COSMO-RS COSMO-SAC F-SAC Association Lattice-fluid |
title_short |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
title_full |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
title_fullStr |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
title_full_unstemmed |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
title_sort |
A pairwise surface contact equation of state : COSMO-SAC-Phi |
author |
Soares, Rafael de Pelegrini |
author_facet |
Soares, Rafael de Pelegrini Baladão, Luís Fernando Staudt, Paula Bettio |
author_role |
author |
author2 |
Baladão, Luís Fernando Staudt, Paula Bettio |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Soares, Rafael de Pelegrini Baladão, Luís Fernando Staudt, Paula Bettio |
dc.subject.por.fl_str_mv |
Equações Fluidos |
topic |
Equações Fluidos COSMO-RS COSMO-SAC F-SAC Association Lattice-fluid |
dc.subject.eng.fl_str_mv |
COSMO-RS COSMO-SAC F-SAC Association Lattice-fluid |
description |
In this work a new method for inclusion of pressure effects in COSMO-type activity coefficient models is proposed. The extension consists in the direct combination of COSMO-SAC and lattice-fluid ideas by the inclusion of free volume in form of holes. The effort when computing pressure (given temperature, volume, and mole numbers) with the proposed model is similar to the cost for computing activity coefficients with any COSMO-type implementation. For given pressure, computational cost increases since an iterative method is needed. This concept was tested for representative substances and mixtures, ranging from light gases to molecules with up to 10 carbons. The proposed model was able to correlate experimental data of saturation pressure and saturated liquid volume of pure substances with deviations of 1.16% and 1.59%, respectively. In mixture vapor-liquid equilibria predictions, the resulting model was superior to Soave-Redlich-Kwong with Mathias-Copeman a-function and the classic van der Waals mixing rule in almost all cases tested and similar to PSRK method, from low pressures to over 100 bar. Good predictions of liquid-liquid equilibrium were also observed, performing similarly to UNIFAC-LLE, with improved responses at high temperatures and pressures. |
publishDate |
2019 |
dc.date.issued.fl_str_mv |
2019 |
dc.date.accessioned.fl_str_mv |
2021-01-08T04:07:14Z |
dc.type.driver.fl_str_mv |
Estrangeiro info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10183/217157 |
dc.identifier.issn.pt_BR.fl_str_mv |
0378-3812 |
dc.identifier.nrb.pt_BR.fl_str_mv |
001115085 |
identifier_str_mv |
0378-3812 001115085 |
url |
http://hdl.handle.net/10183/217157 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.ispartof.pt_BR.fl_str_mv |
Fluid phase equilibria [recurso eletrônico]. [Amsterdam]. Vol. 488 (June 2019), p. 13-26 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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