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dc.contributor.author
Boscoboinik, Alejandro Miguel
dc.contributor.author
Manzi, Sergio Javier
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Pereyra, Victor Daniel
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Mas, Walter Leonardo
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Boscoboinik, Jorge Anibal
dc.date.available
2022-10-17T13:56:45Z
dc.date.issued
2021-01
dc.identifier.citation
Boscoboinik, Alejandro Miguel; Manzi, Sergio Javier; Pereyra, Victor Daniel; Mas, Walter Leonardo; Boscoboinik, Jorge Anibal; Structural evolution of two-dimensional silicates using a "bond-switching" algorithm; Royal Society of Chemistry; Nanoscale; 13; 4; 1-2021; 2408-2419
dc.identifier.issn
2040-3364
dc.identifier.uri
http://hdl.handle.net/11336/173459
dc.description.abstract
Silicates are the most abundant materials in the earth's crust. In recent years, two-dimensional (2D) versions of them grown on metal supports (known as bilayer silicates) have allowed their study in detail down to the atomic scale. These structures are self-containing. They are not covalently bound to the metal support but interact with it through van der Waals forces. Like their three-dimensional counterparts, the 2D-silicates can form both crystalline and vitreous structures. Furthermore, the interconversion between vitreous to crystalline structures has been experimentally observed at the nanoscale. While theoretical work has been carried out to try to understand these transformations, a limitation for ab initio methods, and even molecular dynamics methods, is the computational cost of studying large systems and long timescales. In this work, we present a simple and computationally inexpensive approach, that can be used to represent the evolution of bilayer silicates using a bond-switching algorithm. This approach allows reaching equilibrium ring size distributions as a function of a parameter that can be related to the ratio between temperature and the energy required for the bond-switching event. The ring size distributions are compared to experimental data available in the literature.
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
Vitreous structures
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Bond-switching algorithm
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Monte Carlo simulations
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Otras Ciencias Físicas
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Structural evolution of two-dimensional silicates using a "bond-switching" algorithm
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-20T15:51:56Z
dc.identifier.eissn
2040-3372
dc.journal.volume
13
dc.journal.number
4
dc.journal.pagination
2408-2419
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Boscoboinik, Alejandro Miguel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Medical College Of Wisconsin; Estados Unidos
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Fil: Manzi, Sergio Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
dc.description.fil
Fil: Pereyra, Victor Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
dc.description.fil
Fil: Mas, Walter Leonardo. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Boscoboinik, Jorge Anibal. Brookhaven National Laboratory; Estados Unidos
dc.journal.title
Nanoscale
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d0nr07623f
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2021/NR/D0NR07623F
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