Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations

The statistical associating fluid theory (SAFT), with monomer and dimer Lennard-Jones (LJ) reference fluids, is used to predict the phase equilibria of pure chains with different lengths. Predictions from the two versions of the theory are compared with Monte Carlo simulation results taken from the...

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Detalhes bibliográficos
Autores: Jiménez Blas, Felipe, Vega, Lourdes F.
Formato: artículo
Fecha de publicación:2001
País:España
Recursos:Universidad de Huelva (UHU)
Repositorio:Arias Montano. Repositorio Institucional de la Universidad de Huelva
Idioma:inglés
OAI Identifier:oai:ariasmontano.uhu.es:10272/17331
Acesso em linha:http://hdl.handle.net/10272/17331
Access Level:acceso abierto
Palavra-chave:SAFT
Statistical Associating Fluid Theory
Soft-SAFT
Phase equilibria
Lennard-Jones
Lennard-Jones chains
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spelling Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulationsJiménez Blas, FelipeVega, Lourdes F.SAFTStatistical Associating Fluid TheorySoft-SAFTPhase equilibriaLennard-JonesLennard-Jones chainsThe statistical associating fluid theory (SAFT), with monomer and dimer Lennard-Jones (LJ) reference fluids, is used to predict the phase equilibria of pure chains with different lengths. Predictions from the two versions of the theory are compared with Monte Carlo simulation results taken from the literature. We find that the additional structural information from the dimer version of the theory gives predictions in better agreement with simulation values. It is also found that the dimer version provides a much better description of the vapor pressure than the monomer one for long chains for which simulation data are available.20012001-01-0120012001-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10272/17331reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelvainstname:Universidad de Huelva (UHU)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:ariasmontano.uhu.es:10272/173312026-06-02T14:58:11Z
dc.title.none.fl_str_mv Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
title Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
spellingShingle Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
Jiménez Blas, Felipe
SAFT
Statistical Associating Fluid Theory
Soft-SAFT
Phase equilibria
Lennard-Jones
Lennard-Jones chains
title_short Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
title_full Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
title_fullStr Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
title_full_unstemmed Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
title_sort Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
dc.creator.none.fl_str_mv Jiménez Blas, Felipe
Vega, Lourdes F.
author Jiménez Blas, Felipe
author_facet Jiménez Blas, Felipe
Vega, Lourdes F.
author_role author
author2 Vega, Lourdes F.
author2_role author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv SAFT
Statistical Associating Fluid Theory
Soft-SAFT
Phase equilibria
Lennard-Jones
Lennard-Jones chains
topic SAFT
Statistical Associating Fluid Theory
Soft-SAFT
Phase equilibria
Lennard-Jones
Lennard-Jones chains
description The statistical associating fluid theory (SAFT), with monomer and dimer Lennard-Jones (LJ) reference fluids, is used to predict the phase equilibria of pure chains with different lengths. Predictions from the two versions of the theory are compared with Monte Carlo simulation results taken from the literature. We find that the additional structural information from the dimer version of the theory gives predictions in better agreement with simulation values. It is also found that the dimer version provides a much better description of the vapor pressure than the monomer one for long chains for which simulation data are available.
publishDate 2001
dc.date.none.fl_str_mv 2001
2001-01-01
2001
2001-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10272/17331
url http://hdl.handle.net/10272/17331
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelva
instname:Universidad de Huelva (UHU)
instname_str Universidad de Huelva (UHU)
reponame_str Arias Montano. Repositorio Institucional de la Universidad de Huelva
collection Arias Montano. Repositorio Institucional de la Universidad de Huelva
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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