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dc.contributor.author
Balbuena, Cristian
dc.contributor.author
Gianetti, Melisa Mariel
dc.contributor.author
Soulé, Ezequiel Rodolfo
dc.date.available
2022-12-12T14:27:43Z
dc.date.issued
2021-03
dc.identifier.citation
Balbuena, Cristian; Gianetti, Melisa Mariel; Soulé, Ezequiel Rodolfo; Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 23; 11; 3-2021; 6677-6684
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/180753
dc.description.abstract
Understanding the formation mechanisms of nanoparticles is essential for the synthesis of nanomaterials with controlled properties. In solution synthesis, capping agents are used to mediate this process and control the final size and shape of the particles. In this work, the synthesis of silver nanoparticles, with polyvinylpyrrolidone (PVP) as the capping agent, is studied through molecular dynamics simulations. Nucleation of clusters of atoms and subsequent growth to form nanoparticles are analyzed, with focus on the role of PVP. No finite critical nucleus is detected, and amorphous particles seem to form by spinodal growth. In this timescale, PVP seems to have no effect on particle growth, which is ascribed to the competition between the protective effect and “bridging” (where a molecule of PVP is adsorbed to two different clusters, bringing them together). As the process evolves, a sequence of ordered structures appears within the particles: icosahedral, BCC, and FCC, the last one being the equilibrium configuration of bulk silver. In addition, for a low PVP content an apparent acceleration is observed in particle growth after these ordered phases appear, indicating that the growth of ordered particles from the solution is faster than the growth of amorphous particles. For a high PVP content, this acceleration is not observed, indicating that the protective effect prevails on particle growth in this regime. In addition, due to the bridging effect, the final overall configuration is strongly dependent on the PVP content. In the absence of PVP, large but dispersed particles are observed. When the PVP content is low, due to strong bridging, particles form agglomerates (with no strong coalescence in the timescale of simulations). When the PVP content is large enough, particles are smaller in size and do not show a strong tendency to agglomerate.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Nanoparticles
dc.subject
Nucleation and growth
dc.subject
Molecular Dynamics
dc.subject.classification
Nano-materiales
dc.subject.classification
Nanotecnología
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
dc.title
Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-20T18:44:51Z
dc.identifier.eissn
1463-9084
dc.journal.volume
23
dc.journal.number
11
dc.journal.pagination
6677-6684
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina
dc.description.fil
Fil: Gianetti, Melisa Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina. Università degli Studi di Milano; Italia
dc.description.fil
Fil: Soulé, Ezequiel Rodolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00211b
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1039/D1CP00211B
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