Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations

The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whosemain difficulty relies on understanding how the interfacial properties (i.e., interfacial tension and interfacial accumulation) of the systemare affected by a very la...

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Autores: Alonso Benito, Gerard, Gamallo Belmonte, Pablo, Rincón, Cristina, Sayós Ortega, Ramón
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/226077
Acceso en línea:https://hdl.handle.net/2445/226077
Access Level:acceso abierto
Palabra clave:Termodinàmica
Dinàmica molecular
Mescles
Thermodynamics
Molecular dynamics
Mixtures
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spelling Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulationsAlonso Benito, GerardGamallo Belmonte, PabloRincón, CristinaSayós Ortega, RamónTermodinàmicaDinàmica molecularMesclesThermodynamicsMolecular dynamicsMixturesThe correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whosemain difficulty relies on understanding how the interfacial properties (i.e., interfacial tension and interfacial accumulation) of the systemare affected by a very large number of components. To give some additional insight to the oil/water interfacial behavior, eleven oil/water mixtures (i.e., six binary, four ternary and a quaternary mixture) have been modeled through atomistic molecular dynamics simulations at laboratory conditions. All mixtures were built with a model oil based on dodecane, toluene, quinoline and a naphthenic acid, to represent the saturated, aromatic, basic resin and acid resin fractions, respectively. The results from this contribution show that interfacial tensions can be correlated to interfacial accumulation, which can be used as good starting point in predicting interfacial properties of oil mixtures. Additionally, the interfacial properties of mixtures behave similarly to the most polar pure oil/water interface, while all other compounds stay in the oil bulk as spectators. This behavior raises the question of whether using common n-alkane oils is a good enough approximation for modeling the interfacial properties of crude oils.Elsevier B.V.2026202620212026info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion1 p.application/pdfhttps://hdl.handle.net/2445/226077Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1016/j.molliq.2020.114661Journal of Molecular Liquids, 2021, vol. 324, num.114661https://doi.org/10.1016/j.molliq.2020.114661cc-by-nc-nd (c) Elsevier B.V., 2021http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2260772026-05-29T05:05:01Z
dc.title.none.fl_str_mv Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
title Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
spellingShingle Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
Alonso Benito, Gerard
Termodinàmica
Dinàmica molecular
Mescles
Thermodynamics
Molecular dynamics
Mixtures
title_short Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
title_full Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
title_fullStr Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
title_full_unstemmed Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
title_sort Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations
dc.creator.none.fl_str_mv Alonso Benito, Gerard
Gamallo Belmonte, Pablo
Rincón, Cristina
Sayós Ortega, Ramón
author Alonso Benito, Gerard
author_facet Alonso Benito, Gerard
Gamallo Belmonte, Pablo
Rincón, Cristina
Sayós Ortega, Ramón
author_role author
author2 Gamallo Belmonte, Pablo
Rincón, Cristina
Sayós Ortega, Ramón
author2_role author
author
author
dc.subject.none.fl_str_mv Termodinàmica
Dinàmica molecular
Mescles
Thermodynamics
Molecular dynamics
Mixtures
topic Termodinàmica
Dinàmica molecular
Mescles
Thermodynamics
Molecular dynamics
Mixtures
description The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whosemain difficulty relies on understanding how the interfacial properties (i.e., interfacial tension and interfacial accumulation) of the systemare affected by a very large number of components. To give some additional insight to the oil/water interfacial behavior, eleven oil/water mixtures (i.e., six binary, four ternary and a quaternary mixture) have been modeled through atomistic molecular dynamics simulations at laboratory conditions. All mixtures were built with a model oil based on dodecane, toluene, quinoline and a naphthenic acid, to represent the saturated, aromatic, basic resin and acid resin fractions, respectively. The results from this contribution show that interfacial tensions can be correlated to interfacial accumulation, which can be used as good starting point in predicting interfacial properties of oil mixtures. Additionally, the interfacial properties of mixtures behave similarly to the most polar pure oil/water interface, while all other compounds stay in the oil bulk as spectators. This behavior raises the question of whether using common n-alkane oils is a good enough approximation for modeling the interfacial properties of crude oils.
publishDate 2021
dc.date.none.fl_str_mv 2021
2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/226077
url https://hdl.handle.net/2445/226077
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.molliq.2020.114661
Journal of Molecular Liquids, 2021, vol. 324, num.114661
https://doi.org/10.1016/j.molliq.2020.114661
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier B.V., 2021
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier B.V., 2021
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 1 p.
application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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