The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+

In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline and halogen ions, not previously considered in the Madrid-2019 force field. The force field, denoted as Madrid-2019-Ext...

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Autores: Blázquez Fernández, Samuel, Martín Conde, María, Fernández Abascal, José Luis, Vega De Las Heras, Carlos
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/92856
Acceso en línea:https://hdl.handle.net/20.500.14352/92856
Access Level:acceso abierto
Palabra clave:544
Ciencias
23 Química
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spelling The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+Blázquez Fernández, SamuelMartín Conde, MaríaFernández Abascal, José LuisVega De Las Heras, Carlos544Ciencias23 QuímicaIn this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline and halogen ions, not previously considered in the Madrid-2019 force field. The force field, denoted as Madrid-2019-Extended, does not include polarizability and uses the TIP4P/2005 model of water and scaled charges for the ions. A charge of ±0.85e is assigned to monovalent ions. The force field developed provides an accurate description of aqueous solution densities over a wide range of concentrations up to the solubility limit of each salt studied. Good predictions of viscosity and diffusion coefficients are obtained for concentrations below 2 m. Structural properties obtained with this force field are also in reasonable agreement with the experiment. The number of contact ion pairs has been controlled to be low so as to avoid precipitation of the system at concentrations close to the experimental solubility limit. A comprehensive comparison of the performance for aqueous solutions of alkaline halides of force fields of electrolytes using scaled and integer charges is now possible. This comparison will help in the future to learn about the benefits and limitations of the use of scaled charges to describe electrolyte solutions.American Institute of PhysicsUniversidad Complutense de Madrid20222022-01-0120222022-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/92856reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/928562026-06-02T12:44:21Z
dc.title.none.fl_str_mv The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
title The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
spellingShingle The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
Blázquez Fernández, Samuel
544
Ciencias
23 Química
title_short The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
title_full The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
title_fullStr The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
title_full_unstemmed The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
title_sort The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
dc.creator.none.fl_str_mv Blázquez Fernández, Samuel
Martín Conde, María
Fernández Abascal, José Luis
Vega De Las Heras, Carlos
author Blázquez Fernández, Samuel
author_facet Blázquez Fernández, Samuel
Martín Conde, María
Fernández Abascal, José Luis
Vega De Las Heras, Carlos
author_role author
author2 Martín Conde, María
Fernández Abascal, José Luis
Vega De Las Heras, Carlos
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 544
Ciencias
23 Química
topic 544
Ciencias
23 Química
description In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline and halogen ions, not previously considered in the Madrid-2019 force field. The force field, denoted as Madrid-2019-Extended, does not include polarizability and uses the TIP4P/2005 model of water and scaled charges for the ions. A charge of ±0.85e is assigned to monovalent ions. The force field developed provides an accurate description of aqueous solution densities over a wide range of concentrations up to the solubility limit of each salt studied. Good predictions of viscosity and diffusion coefficients are obtained for concentrations below 2 m. Structural properties obtained with this force field are also in reasonable agreement with the experiment. The number of contact ion pairs has been controlled to be low so as to avoid precipitation of the system at concentrations close to the experimental solubility limit. A comprehensive comparison of the performance for aqueous solutions of alkaline halides of force fields of electrolytes using scaled and integer charges is now possible. This comparison will help in the future to learn about the benefits and limitations of the use of scaled charges to describe electrolyte solutions.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-01-01
2022
2022-01-01
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 https://hdl.handle.net/20.500.14352/92856
url https://hdl.handle.net/20.500.14352/92856
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
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
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
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,198674

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