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dc.contributor.author
Schmickler, Wolfgang  
dc.contributor.author
Belletti, Gustavo Daniel  
dc.contributor.author
Quaino, Paola Monica  
dc.date.available
2023-08-23T01:22:34Z  
dc.date.issued
2022-05  
dc.identifier.citation
Schmickler, Wolfgang; Belletti, Gustavo Daniel; Quaino, Paola Monica; The approach of alkali ions towards an electrode surface – A molecular dynamics study; Elsevier Science; Chemical Physics Letters; 795; 139518; 5-2022; 1-6  
dc.identifier.issn
0009-2614  
dc.identifier.uri
http://hdl.handle.net/11336/208980  
dc.description.abstract
The approach of alkali ions from an aqueous solution towards a gold electrode has been studied by biased molecular dynamics. In accord with the Hofmeister series, Li+ and Na+ show signs of structure making, K+ and Cs+ of structure breaking. For all ions the potential of mean force at first rises, when the ion approaches the surface, passes through a maximum and then drops again to a local minimum. For the structure breaking ions Cs+ and K+ the solvation energies in the minima are the same as in the bulk, for Na+ and Li+ they are a little higher.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
ALKALI IONS  
dc.subject
HOFMEISTER SERIES  
dc.subject
MD  
dc.subject.classification
Química Inorgánica y Nuclear  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
The approach of alkali ions towards an electrode surface – A molecular dynamics study  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2023-06-29T10:29:59Z  
dc.journal.volume
795  
dc.journal.number
139518  
dc.journal.pagination
1-6  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania  
dc.description.fil
Fil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina  
dc.description.fil
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina  
dc.journal.title
Chemical Physics Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0009261422001853  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2022.139518  

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