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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/37984
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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 |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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13.070432 |