Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain

Autores
Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Barraco Diaz, Daniel Eugenio; Hoster, Harry Ernst; Leiva, Ezequiel Pedro M.
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Mercer, Michael. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; Francia
Fil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Hoster, Harry Ernst. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; Francia
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
Materia
KINETIC MONTE CARLO
LITHIUM-ION BATTERY
MONTE CARLO
POST-LITHIUM BATTERY
SIMULATIONS
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:11336/184614
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chainGavilán Arriazu, Edgardo MaximilianoMercer, MichaelBarraco Diaz, Daniel EugenioHoster, Harry ErnstLeiva, Ezequiel Pedro M.KINETIC MONTE CARLOLITHIUM-ION BATTERYMONTE CARLOPOST-LITHIUM BATTERYSIMULATIONShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.Fil: Gavilán Arriazu, Edgardo Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Mercer, Michael. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; FranciaFil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Hoster, Harry Ernst. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; FranciaFil: 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; ArgentinaInstitute of Physics2021-08-25info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/184614Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Barraco Diaz, Daniel Eugenio; Hoster, Harry Ernst; Leiva, Ezequiel Pedro M.; Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain; Institute of Physics; Progress in Energy; 3; 4; 25-8-2021; 1-712516-1083CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/2516-1083/ac1a65info:eu-repo/semantics/altIdentifier/doi/10.1088/2516-1083/ac1a65info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T10:49:18Zoai:ri.conicet.gov.ar:11336/184614instacron: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:34982025-09-17 10:49:18.546CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
title Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
spellingShingle Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
Gavilán Arriazu, Edgardo Maximiliano
KINETIC MONTE CARLO
LITHIUM-ION BATTERY
MONTE CARLO
POST-LITHIUM BATTERY
SIMULATIONS
title_short Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
title_full Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
title_fullStr Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
title_full_unstemmed Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
title_sort Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain
dc.creator.none.fl_str_mv Gavilán Arriazu, Edgardo Maximiliano
Mercer, Michael
Barraco Diaz, Daniel Eugenio
Hoster, Harry Ernst
Leiva, Ezequiel Pedro M.
author Gavilán Arriazu, Edgardo Maximiliano
author_facet Gavilán Arriazu, Edgardo Maximiliano
Mercer, Michael
Barraco Diaz, Daniel Eugenio
Hoster, Harry Ernst
Leiva, Ezequiel Pedro M.
author_role author
author2 Mercer, Michael
Barraco Diaz, Daniel Eugenio
Hoster, Harry Ernst
Leiva, Ezequiel Pedro M.
author2_role author
author
author
author
dc.subject.none.fl_str_mv KINETIC MONTE CARLO
LITHIUM-ION BATTERY
MONTE CARLO
POST-LITHIUM BATTERY
SIMULATIONS
topic KINETIC MONTE CARLO
LITHIUM-ION BATTERY
MONTE CARLO
POST-LITHIUM BATTERY
SIMULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Mercer, Michael. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; Francia
Fil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Hoster, Harry Ernst. Lancaster University. Department Of Chemistry; Reino Unido. The Faraday Institution; Reino Unido. ALISTORE European Research Institute; Francia
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
description Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and has demonstrated to be a remarkable simulation tool to properly describe the physicochemical processes involved, on the atomistic scale and over long time scales. With the growth of computing power and the widespread use of lithium-based storage systems, more contributions from theoretical studies have been requested. This has led to a remarkable growth of theoretical publications on Li-ion batteries; kMC has been one of the preferred techniques to study these systems. Despite the advantages it presents, kMC has not yet been fully exploited in the field of lithium-ion batteries (LIBs) and its impact in this field is increasing exponentially. In this review, we summarize the most important applications of kMC to the study of LIBs and then comment on the state-of-the-art and prospects for the future of this technique, in the context of multi-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ion chemistries such as lithium-sulfur and lithium-air.
publishDate 2021
dc.date.none.fl_str_mv 2021-08-25
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/11336/184614
Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Barraco Diaz, Daniel Eugenio; Hoster, Harry Ernst; Leiva, Ezequiel Pedro M.; Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain; Institute of Physics; Progress in Energy; 3; 4; 25-8-2021; 1-71
2516-1083
CONICET Digital
CONICET
url http://hdl.handle.net/11336/184614
identifier_str_mv Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Barraco Diaz, Daniel Eugenio; Hoster, Harry Ernst; Leiva, Ezequiel Pedro M.; Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: A key link in the multi-scale chain; Institute of Physics; Progress in Energy; 3; 4; 25-8-2021; 1-71
2516-1083
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/2516-1083/ac1a65
info:eu-repo/semantics/altIdentifier/doi/10.1088/2516-1083/ac1a65
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Institute of Physics
publisher.none.fl_str_mv Institute of Physics
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 13.000565

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