Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions

Autores
Gavilán Arriazu, Edgardo Maximiliano; Hümöller, Juan Martin; Pinto, Oscar Alejandro; De Mishima, B. A. López; Leiva, Ezequiel Pedro M.; Oviedo, Oscar Alejandro
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, we analyze the hot topic of integer and fractional stages of lithium-ion batteries by using Monte Carlo simulations. While fractional stages have been demonstrated through several experimental, simulation and theoretical measurements, in other experimental techniques, such as electrochemical ones, there is no evidence for them. In previous work, we have analyzed the thermodynamics and kinetics of lithium-ion intercalation using a potential based on empirical parameterization, where multiple stages (integer and fractional) were found and analyzed. The present simulations suggest that if we consider repulsive elastic interactions in addition to electrostatic ones, the Hamiltonian symmetry is broken and there is no evidence for fractional stages. The physical origin of these repulsive interactions is assigned to the increasing graphite layer separation during lithium-ion intercalation. In the light of these simulations, selected experimental data are revisited, validating the presented novel parameterization. The parametrization used here can be used for other kinds of intercalation compounds, such as those involving Na or K.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Fil: Hümöller, Juan Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: De Mishima, B. A. López. Universidad Nacional de Santiago del Estero; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Monte Carlo
Lithium-ion battery
Graphite
Fractional stages
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/146979
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/146979
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributionsGavilán Arriazu, Edgardo MaximilianoHümöller, Juan MartinPinto, Oscar AlejandroDe Mishima, B. A. LópezLeiva, Ezequiel Pedro M.Oviedo, Oscar AlejandroMonte CarloLithium-ion batteryGraphiteFractional stageshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the present work, we analyze the hot topic of integer and fractional stages of lithium-ion batteries by using Monte Carlo simulations. While fractional stages have been demonstrated through several experimental, simulation and theoretical measurements, in other experimental techniques, such as electrochemical ones, there is no evidence for them. In previous work, we have analyzed the thermodynamics and kinetics of lithium-ion intercalation using a potential based on empirical parameterization, where multiple stages (integer and fractional) were found and analyzed. The present simulations suggest that if we consider repulsive elastic interactions in addition to electrostatic ones, the Hamiltonian symmetry is broken and there is no evidence for fractional stages. The physical origin of these repulsive interactions is assigned to the increasing graphite layer separation during lithium-ion intercalation. In the light of these simulations, selected experimental data are revisited, validating the presented novel parameterization. The parametrization used here can be used for other kinds of intercalation compounds, such as those involving Na or K.Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; ArgentinaFil: Hümöller, Juan Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: De Mishima, B. A. López. Universidad Nacional de Santiago del Estero; ArgentinaFil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaRoyal Society of Chemistry2020-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/146979Gavilán Arriazu, Edgardo Maximiliano; Hümöller, Juan Martin; Pinto, Oscar Alejandro; De Mishima, B. A. López; Leiva, Ezequiel Pedro M.; et al.; Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 28; 7-2020; 16174-161831463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP01886Dinfo:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP01886Dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:56:12Zoai:ri.conicet.gov.ar:11336/146979instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:56:12.927CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
title Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
spellingShingle Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
Gavilán Arriazu, Edgardo Maximiliano
Monte Carlo
Lithium-ion battery
Graphite
Fractional stages
title_short Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
title_full Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
title_fullStr Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
title_full_unstemmed Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
title_sort Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions
dc.creator.none.fl_str_mv Gavilán Arriazu, Edgardo Maximiliano
Hümöller, Juan Martin
Pinto, Oscar Alejandro
De Mishima, B. A. López
Leiva, Ezequiel Pedro M.
Oviedo, Oscar Alejandro
author Gavilán Arriazu, Edgardo Maximiliano
author_facet Gavilán Arriazu, Edgardo Maximiliano
Hümöller, Juan Martin
Pinto, Oscar Alejandro
De Mishima, B. A. López
Leiva, Ezequiel Pedro M.
Oviedo, Oscar Alejandro
author_role author
author2 Hümöller, Juan Martin
Pinto, Oscar Alejandro
De Mishima, B. A. López
Leiva, Ezequiel Pedro M.
Oviedo, Oscar Alejandro
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Monte Carlo
Lithium-ion battery
Graphite
Fractional stages
topic Monte Carlo
Lithium-ion battery
Graphite
Fractional stages
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present work, we analyze the hot topic of integer and fractional stages of lithium-ion batteries by using Monte Carlo simulations. While fractional stages have been demonstrated through several experimental, simulation and theoretical measurements, in other experimental techniques, such as electrochemical ones, there is no evidence for them. In previous work, we have analyzed the thermodynamics and kinetics of lithium-ion intercalation using a potential based on empirical parameterization, where multiple stages (integer and fractional) were found and analyzed. The present simulations suggest that if we consider repulsive elastic interactions in addition to electrostatic ones, the Hamiltonian symmetry is broken and there is no evidence for fractional stages. The physical origin of these repulsive interactions is assigned to the increasing graphite layer separation during lithium-ion intercalation. In the light of these simulations, selected experimental data are revisited, validating the presented novel parameterization. The parametrization used here can be used for other kinds of intercalation compounds, such as those involving Na or K.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Fil: Hümöller, Juan Martin. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: De Mishima, B. A. López. Universidad Nacional de Santiago del Estero; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description In the present work, we analyze the hot topic of integer and fractional stages of lithium-ion batteries by using Monte Carlo simulations. While fractional stages have been demonstrated through several experimental, simulation and theoretical measurements, in other experimental techniques, such as electrochemical ones, there is no evidence for them. In previous work, we have analyzed the thermodynamics and kinetics of lithium-ion intercalation using a potential based on empirical parameterization, where multiple stages (integer and fractional) were found and analyzed. The present simulations suggest that if we consider repulsive elastic interactions in addition to electrostatic ones, the Hamiltonian symmetry is broken and there is no evidence for fractional stages. The physical origin of these repulsive interactions is assigned to the increasing graphite layer separation during lithium-ion intercalation. In the light of these simulations, selected experimental data are revisited, validating the presented novel parameterization. The parametrization used here can be used for other kinds of intercalation compounds, such as those involving Na or K.
publishDate 2020
dc.date.none.fl_str_mv 2020-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/146979
Gavilán Arriazu, Edgardo Maximiliano; Hümöller, Juan Martin; Pinto, Oscar Alejandro; De Mishima, B. A. López; Leiva, Ezequiel Pedro M.; et al.; Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 28; 7-2020; 16174-16183
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/146979
identifier_str_mv Gavilán Arriazu, Edgardo Maximiliano; Hümöller, Juan Martin; Pinto, Oscar Alejandro; De Mishima, B. A. López; Leiva, Ezequiel Pedro M.; et al.; Fractional and integer stages of lithium ion-graphite systems: The role of electrostatic and elastic contributions; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 28; 7-2020; 16174-16183
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP01886D
info:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP01886D
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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