Saturated vapor pressure through a modified Lennard-Jones equation of state

Autores
Machado, J. M. V.; Zabaloy, Marcelo Santiago; Macedo, E. A.
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A study was carried out to address the need to compute Lennard-Jones (LJ) densities as a function of temperature and pressure, in wide ranges of temperature and pressure, for further use in LJ-based viscosity computations. A high-quality LJ-EOS was chosen. Some of the compounds used include n-undecane, n-decane, ethane, methane, sulfur dioxide, propylene, m-xylene, ethyl acetate, isopropanol, and chloroform. An extrapolation scheme that makes possible calculate LJ densities or pressures at lower temperatures was proposed. The original LJ-EOS coupled to the extrapolation schemes was called EXT-LJ-EOS. It was possible to obtain a very good description of the pure compound vapor pressure curve for substances of diverse nature utilizing the EXT-LJ-EOS. However, all the options studied produced violations to the requirement which states that different pressure versus density isotherms should not intersect each other. Violations occurred only at relatively high reduced pressures. The constraint studied was a type of restriction (restriction (32)). It should be inspected in a wide enough temperature-density range whenever a temperature dependence is imposed on an EOS, regardless the nature of the EOS. Compliance with restriction (32) for pure compounds did not guarantee compliance for mixtures when using temperature dependent interaction parameters or temperature-dependent mixture covolume parameters. Restriction (32) could be embedded into constrained optimization computer programs used to fit pure compound or mixture parameters from experimental data. With such programs, restriction (32) should be evaluated at the conditions f the experimental data and within a wide-range temperature-density grid. Any proposed EOS temperature dependence could potentially violate constraint (32). A better representation of vapor pressures had a good compact on the LJ based prediction of viscosities.
Fil: Machado, J. M. V.. Universidad de Porto; Portugal
Fil: Zabaloy, Marcelo Santiago. Universidad de Porto; Portugal. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Macedo, E. A.. Universidad de Porto; Portugal
Materia
Equation of State
Lennard-Jones
Method of Calculation
Model
Vapor Pressure
Viscosity
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/37984

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spelling Saturated vapor pressure through a modified Lennard-Jones equation of stateMachado, J. M. V.Zabaloy, Marcelo SantiagoMacedo, E. A.Equation of StateLennard-JonesMethod of CalculationModelVapor PressureViscosityhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2A study was carried out to address the need to compute Lennard-Jones (LJ) densities as a function of temperature and pressure, in wide ranges of temperature and pressure, for further use in LJ-based viscosity computations. A high-quality LJ-EOS was chosen. Some of the compounds used include n-undecane, n-decane, ethane, methane, sulfur dioxide, propylene, m-xylene, ethyl acetate, isopropanol, and chloroform. An extrapolation scheme that makes possible calculate LJ densities or pressures at lower temperatures was proposed. The original LJ-EOS coupled to the extrapolation schemes was called EXT-LJ-EOS. It was possible to obtain a very good description of the pure compound vapor pressure curve for substances of diverse nature utilizing the EXT-LJ-EOS. However, all the options studied produced violations to the requirement which states that different pressure versus density isotherms should not intersect each other. Violations occurred only at relatively high reduced pressures. The constraint studied was a type of restriction (restriction (32)). It should be inspected in a wide enough temperature-density range whenever a temperature dependence is imposed on an EOS, regardless the nature of the EOS. Compliance with restriction (32) for pure compounds did not guarantee compliance for mixtures when using temperature dependent interaction parameters or temperature-dependent mixture covolume parameters. Restriction (32) could be embedded into constrained optimization computer programs used to fit pure compound or mixture parameters from experimental data. With such programs, restriction (32) should be evaluated at the conditions f the experimental data and within a wide-range temperature-density grid. Any proposed EOS temperature dependence could potentially violate constraint (32). A better representation of vapor pressures had a good compact on the LJ based prediction of viscosities.Fil: Machado, J. M. V.. Universidad de Porto; PortugalFil: Zabaloy, Marcelo Santiago. Universidad de Porto; Portugal. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Macedo, E. A.. Universidad de Porto; PortugalElsevier Science2001-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/37984Machado, J. M. V.; Zabaloy, Marcelo Santiago; Macedo, E. A.; Saturated vapor pressure through a modified Lennard-Jones equation of state; Elsevier Science; Fluid Phase Equilibria; 182; 1-2; 6-2001; 75-950378-3812CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0378-3812(01)00383-1info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381201003831info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:10:12Zoai:ri.conicet.gov.ar:11336/37984instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:10:12.766CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Saturated vapor pressure through a modified Lennard-Jones equation of state
title Saturated vapor pressure through a modified Lennard-Jones equation of state
spellingShingle Saturated vapor pressure through a modified Lennard-Jones equation of state
Machado, J. M. V.
Equation of State
Lennard-Jones
Method of Calculation
Model
Vapor Pressure
Viscosity
title_short Saturated vapor pressure through a modified Lennard-Jones equation of state
title_full Saturated vapor pressure through a modified Lennard-Jones equation of state
title_fullStr Saturated vapor pressure through a modified Lennard-Jones equation of state
title_full_unstemmed Saturated vapor pressure through a modified Lennard-Jones equation of state
title_sort Saturated vapor pressure through a modified Lennard-Jones equation of state
dc.creator.none.fl_str_mv Machado, J. M. V.
Zabaloy, Marcelo Santiago
Macedo, E. A.
author Machado, J. M. V.
author_facet Machado, J. M. V.
Zabaloy, Marcelo Santiago
Macedo, E. A.
author_role author
author2 Zabaloy, Marcelo Santiago
Macedo, E. A.
author2_role author
author
dc.subject.none.fl_str_mv Equation of State
Lennard-Jones
Method of Calculation
Model
Vapor Pressure
Viscosity
topic Equation of State
Lennard-Jones
Method of Calculation
Model
Vapor Pressure
Viscosity
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv A study was carried out to address the need to compute Lennard-Jones (LJ) densities as a function of temperature and pressure, in wide ranges of temperature and pressure, for further use in LJ-based viscosity computations. A high-quality LJ-EOS was chosen. Some of the compounds used include n-undecane, n-decane, ethane, methane, sulfur dioxide, propylene, m-xylene, ethyl acetate, isopropanol, and chloroform. An extrapolation scheme that makes possible calculate LJ densities or pressures at lower temperatures was proposed. The original LJ-EOS coupled to the extrapolation schemes was called EXT-LJ-EOS. It was possible to obtain a very good description of the pure compound vapor pressure curve for substances of diverse nature utilizing the EXT-LJ-EOS. However, all the options studied produced violations to the requirement which states that different pressure versus density isotherms should not intersect each other. Violations occurred only at relatively high reduced pressures. The constraint studied was a type of restriction (restriction (32)). It should be inspected in a wide enough temperature-density range whenever a temperature dependence is imposed on an EOS, regardless the nature of the EOS. Compliance with restriction (32) for pure compounds did not guarantee compliance for mixtures when using temperature dependent interaction parameters or temperature-dependent mixture covolume parameters. Restriction (32) could be embedded into constrained optimization computer programs used to fit pure compound or mixture parameters from experimental data. With such programs, restriction (32) should be evaluated at the conditions f the experimental data and within a wide-range temperature-density grid. Any proposed EOS temperature dependence could potentially violate constraint (32). A better representation of vapor pressures had a good compact on the LJ based prediction of viscosities.
Fil: Machado, J. M. V.. Universidad de Porto; Portugal
Fil: Zabaloy, Marcelo Santiago. Universidad de Porto; Portugal. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Macedo, E. A.. Universidad de Porto; Portugal
description A study was carried out to address the need to compute Lennard-Jones (LJ) densities as a function of temperature and pressure, in wide ranges of temperature and pressure, for further use in LJ-based viscosity computations. A high-quality LJ-EOS was chosen. Some of the compounds used include n-undecane, n-decane, ethane, methane, sulfur dioxide, propylene, m-xylene, ethyl acetate, isopropanol, and chloroform. An extrapolation scheme that makes possible calculate LJ densities or pressures at lower temperatures was proposed. The original LJ-EOS coupled to the extrapolation schemes was called EXT-LJ-EOS. It was possible to obtain a very good description of the pure compound vapor pressure curve for substances of diverse nature utilizing the EXT-LJ-EOS. However, all the options studied produced violations to the requirement which states that different pressure versus density isotherms should not intersect each other. Violations occurred only at relatively high reduced pressures. The constraint studied was a type of restriction (restriction (32)). It should be inspected in a wide enough temperature-density range whenever a temperature dependence is imposed on an EOS, regardless the nature of the EOS. Compliance with restriction (32) for pure compounds did not guarantee compliance for mixtures when using temperature dependent interaction parameters or temperature-dependent mixture covolume parameters. Restriction (32) could be embedded into constrained optimization computer programs used to fit pure compound or mixture parameters from experimental data. With such programs, restriction (32) should be evaluated at the conditions f the experimental data and within a wide-range temperature-density grid. Any proposed EOS temperature dependence could potentially violate constraint (32). A better representation of vapor pressures had a good compact on the LJ based prediction of viscosities.
publishDate 2001
dc.date.none.fl_str_mv 2001-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/37984
Machado, J. M. V.; Zabaloy, Marcelo Santiago; Macedo, E. A.; Saturated vapor pressure through a modified Lennard-Jones equation of state; Elsevier Science; Fluid Phase Equilibria; 182; 1-2; 6-2001; 75-95
0378-3812
CONICET Digital
CONICET
url http://hdl.handle.net/11336/37984
identifier_str_mv Machado, J. M. V.; Zabaloy, Marcelo Santiago; Macedo, E. A.; Saturated vapor pressure through a modified Lennard-Jones equation of state; Elsevier Science; Fluid Phase Equilibria; 182; 1-2; 6-2001; 75-95
0378-3812
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/S0378-3812(01)00383-1
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381201003831
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
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instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
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