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Molecular dynamics simulation of the adsorption of alkali metal cations on carbon nanotubes surfaces

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dc.contributor.author Lado Touriño, María Isabel
dc.contributor.author Barrios Bermúdez, Niurka
dc.contributor.author Cerpa Naranjo, Arisbel
dc.contributor.author Rojas Cervantes, María Luisa
dc.date.accessioned 2019-03-28T08:22:11Z
dc.date.available 2019-03-28T08:22:11Z
dc.date.issued 2019
dc.identifier.citation Computational Condensed Matter, 18 (2019) e00357 spa
dc.identifier.citation Touriño, I. L., Barrrios-Bermúdez, N., Cerpa-Naranjo, A., & Rojas-Cervantes, M. L. (2019). Molecular dynamics simulation of the adsorption of alkali metal cations on carbon nanotubes surfaces. Computational Condensed Matter, 18, e00357. https://doi.org/10.1016/j.cocom.2018.e00357 spa
dc.identifier.issn 2352-2143
dc.identifier.uri http://hdl.handle.net/11268/7852
dc.description.abstract In a previous work, we prepared multiwalled carbon nanotubes (MWCNTs) impregnated with alkali metals and when characterized by different techniques, we observed that the incorporation of Cs to the MWCNTs by impregnation with Cs acetate was produced to a lesser extent than for the rest of alkali metal (Li, Na and K) acetates. In order to explain these results, in this paper we present classical molecular dynamics (MD) simulations of alkali metal cation (Li+, Na+, K+ and Cs+) adsorption on the surface of a (6,6) CNT functionalized with carboxylate groups. We study the time evolution of the distance between the alkali cations and the CNT surface, the oxygen-cation radial distribution functions, the structure of the first hydration shell, the diffusion coefficient of the cations and the interaction energies with the CNT. We conclude that the high mobility of the Cs+ cation as well as the small electrostatic interaction with the functional groups of the CNT surface could explain its lesser adsorption, when compared with the other three alkali metal cations, agreeing with the results of the lower incorporation of Cs to the MWCNTs observed by the different characterization techniques. spa
dc.description.sponsorship UEM09 spa
dc.language.iso eng spa
dc.title Molecular dynamics simulation of the adsorption of alkali metal cations on carbon nanotubes surfaces spa
dc.type article spa
dc.description.impact No data JCR 2019 spa
dc.description.impact 0.341 SJR (2019) Q3, 150/372 Electronic, Optical and Magnetic Materials spa
dc.description.impact No data IDR 2019 spa
dc.identifier.doi 10.1016/j.cocom.2018.e00357
dc.rights.accessRights openAccess spa
dc.subject.uem Nanotecnología spa
dc.subject.unesco Nanotecnología spa
dc.description.filiation UEM spa
dc.relation.publisherversion https://doi.org/10.1016/j.cocom.2018.e00357 spa
dc.peerreviewed Si spa


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