Building a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions.

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dc.contributor.authorGámez Márquez, Francisco De Asis
dc.contributor.authorFernández Sedano Vázquez, Lucía
dc.contributor.authorBlázquez Fernández, Samuel
dc.contributor.authorTroncoso, Jacobo
dc.contributor.authorVega De Las Heras, Carlos
dc.date.accessioned2023-06-22T12:37:29Z
dc.date.available2023-06-22T12:37:29Z
dc.date.issued2023
dc.description.abstractThe temperature of the maximum in density (TMD) at room pressure is experimentally evaluated for aqueous solutions of a set of halides containing F−, Cl−, Br−, I−, Li+, Na+, K+, Rb+, Cs+ and Mg2+ at a 1 m concentration. The measurements were performed by monitoring the density- temperature profiles and tracking the temperature-dependent position of the meniscus, in a capillary glass tube. Adding salts diminishes the TMD of the solutions with respect to pure water, being the magnitude of the change dependent on the nature of the electrolyte. The experimental values of the shift in the TMD can be split into individual ion contributions. From this information we were able to establish a rank of ions (i.e. a Hofmeister-like series) according to their efficiency in shifting down the TMD. The experimental results are also compared to simulation values obtained via Molecular Dynamics using the Madrid-2019 force field that assigns non-integer charges for the ions and is parametrized for the TIP4P/2005 water model. Finally, since the TMD is a fingerprint property of water, we will discuss the impact of ions on this maximum in relation with the way different ions modify the structure of water.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/76593
dc.identifier.citationGámez, F., et al. «Building a Hofmeister-like Series for the Maximum in Density Temperature of Aqueous Electrolyte Solutions». Journal of Molecular Liquids, vol. 377, mayo de 2023, p. 121433. DOI.org (Crossref), https://doi.org/10.1016/j.molliq.2023.121433.
dc.identifier.doi10.1016/j.molliq.2023.121433
dc.identifier.issn0167-7322
dc.identifier.officialurlhttps://doi.org/10.1016/j.molliq.2023.121433
dc.identifier.urihttps://hdl.handle.net/20.500.14352/72947
dc.journal.titleJournal of Molecular Liquids
dc.language.isoeng
dc.publisherElsevier BV
dc.relation.hasversionAM
dc.relation.projectIDPID2019- 105898GB-C21; PID2020-115722GB-C22
dc.rightsAtribución-SinDerivadas 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by-nd/3.0/es/
dc.subject.cdu544
dc.subject.keywordElectrolytes
dc.subject.keywordMaximum in density
dc.subject.keywordDespretz law
dc.subject.keywordExperimentsMadrid-2019 force field
dc.subject.keywordHofmeister series
dc.subject.ucmQuímica física (Química)
dc.titleBuilding a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions.
dc.typejournal article
dc.volume.number377
dspace.entity.typePublication
relation.isAuthorOfPublication468d9458-6cc6-41ca-8e33-2de1fb7a0e41
relation.isAuthorOfPublication5e615c55-6488-4b22-b305-54e3b2eddc0a
relation.isAuthorOfPublicationafc0dec4-60b1-45f4-b844-1486ea139189
relation.isAuthorOfPublication.latestForDiscovery5e615c55-6488-4b22-b305-54e3b2eddc0a
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