A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries

Autores
Thangavel, Vigneshwaran; Guerrero, Oscar Xavier; Quiroga, Matías Abel Oscar; Mikala, Adelphe Matsiegui; Rucci, José Alexis; Franco, Alejandro A.
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The carbon/sulfur composite cathodes of lithium sulfur batteries undergo mesostructural evolutions during discharge due to the dissolution/precipitation reactions of solid sulfur and Li2S. Furthermore, the cathode design and discharge parameters also impact the mesostructural evolutions of carbon/sulfur composites. In order to compare and study these mesostructural evolutions, we have developed a novel three dimensional kinetic Monte Carlo (kMC) model based on an algorithm called Variable Step Size Method (VSSM). Our model describes mechanisms such as dissolution of solid sulfur, reactions and diffusions of different polysulfides and electrodeposition of Li2S. The initial carbon/sulfur mesostructure used in our model is created based on its desired structural and geometric properties using an in silico method. In this paper, we present the theoretical development of our kMC model and demonstrate its capabilities using discharge simulations of a model carbon/sulfur mesostructure under two different rates (C-rates) namely C/2 and 2C. Furthermore, we also present the impact of initial loading on the 2C discharge simulation.
Fil: Thangavel, Vigneshwaran. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Guerrero, Oscar Xavier. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados. Departamento de Química; México
Fil: Quiroga, Matías Abel Oscar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Centre National de la Recherche Scientifique; Francia
Fil: Mikala, Adelphe Matsiegui. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
Fil: Rucci, José Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
Fil: Franco, Alejandro A.. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
Materia
CARBON/SULFUR MESOSTRUCTURE
CATHODE MESOSTRUCTURAL EVOLUTIONS
DISCHARGE SIMULATIONS
KINETIC MONTE CARLO MODEL
LITHIUM SULFUR BATTERIES
STOCHASTIC MODELING
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/105258
Acceder
id CONICETDig_31302ee4bd6df9be4fa471a43c39b33e
oai_identifier_str oai:ri.conicet.gov.ar:11336/105258
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteriesThangavel, VigneshwaranGuerrero, Oscar XavierQuiroga, Matías Abel OscarMikala, Adelphe MatsieguiRucci, José AlexisFranco, Alejandro A.CARBON/SULFUR MESOSTRUCTURECATHODE MESOSTRUCTURAL EVOLUTIONSDISCHARGE SIMULATIONSKINETIC MONTE CARLO MODELLITHIUM SULFUR BATTERIESSTOCHASTIC MODELINGhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The carbon/sulfur composite cathodes of lithium sulfur batteries undergo mesostructural evolutions during discharge due to the dissolution/precipitation reactions of solid sulfur and Li2S. Furthermore, the cathode design and discharge parameters also impact the mesostructural evolutions of carbon/sulfur composites. In order to compare and study these mesostructural evolutions, we have developed a novel three dimensional kinetic Monte Carlo (kMC) model based on an algorithm called Variable Step Size Method (VSSM). Our model describes mechanisms such as dissolution of solid sulfur, reactions and diffusions of different polysulfides and electrodeposition of Li2S. The initial carbon/sulfur mesostructure used in our model is created based on its desired structural and geometric properties using an in silico method. In this paper, we present the theoretical development of our kMC model and demonstrate its capabilities using discharge simulations of a model carbon/sulfur mesostructure under two different rates (C-rates) namely C/2 and 2C. Furthermore, we also present the impact of initial loading on the 2C discharge simulation.Fil: Thangavel, Vigneshwaran. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia. Centre National de la Recherche Scientifique; FranciaFil: Guerrero, Oscar Xavier. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados. Departamento de Química; MéxicoFil: Quiroga, Matías Abel Oscar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Centre National de la Recherche Scientifique; FranciaFil: Mikala, Adelphe Matsiegui. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; FranciaFil: Rucci, José Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; FranciaFil: Franco, Alejandro A.. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; FranciaElsevier Science2020-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/105258Thangavel, Vigneshwaran; Guerrero, Oscar Xavier; Quiroga, Matías Abel Oscar; Mikala, Adelphe Matsiegui; Rucci, José Alexis; et al.; A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries; Elsevier Science; Energy Storage Materials; 24; 1-2020; 472-4852405-82972405-8289CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2405829719308712info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ensm.2019.07.011info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:57:42Zoai:ri.conicet.gov.ar:11336/105258instacron: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:34982025-09-29 09:57:42.734CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
title A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
spellingShingle A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
Thangavel, Vigneshwaran
CARBON/SULFUR MESOSTRUCTURE
CATHODE MESOSTRUCTURAL EVOLUTIONS
DISCHARGE SIMULATIONS
KINETIC MONTE CARLO MODEL
LITHIUM SULFUR BATTERIES
STOCHASTIC MODELING
title_short A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
title_full A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
title_fullStr A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
title_full_unstemmed A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
title_sort A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
dc.creator.none.fl_str_mv Thangavel, Vigneshwaran
Guerrero, Oscar Xavier
Quiroga, Matías Abel Oscar
Mikala, Adelphe Matsiegui
Rucci, José Alexis
Franco, Alejandro A.
author Thangavel, Vigneshwaran
author_facet Thangavel, Vigneshwaran
Guerrero, Oscar Xavier
Quiroga, Matías Abel Oscar
Mikala, Adelphe Matsiegui
Rucci, José Alexis
Franco, Alejandro A.
author_role author
author2 Guerrero, Oscar Xavier
Quiroga, Matías Abel Oscar
Mikala, Adelphe Matsiegui
Rucci, José Alexis
Franco, Alejandro A.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CARBON/SULFUR MESOSTRUCTURE
CATHODE MESOSTRUCTURAL EVOLUTIONS
DISCHARGE SIMULATIONS
KINETIC MONTE CARLO MODEL
LITHIUM SULFUR BATTERIES
STOCHASTIC MODELING
topic CARBON/SULFUR MESOSTRUCTURE
CATHODE MESOSTRUCTURAL EVOLUTIONS
DISCHARGE SIMULATIONS
KINETIC MONTE CARLO MODEL
LITHIUM SULFUR BATTERIES
STOCHASTIC MODELING
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The carbon/sulfur composite cathodes of lithium sulfur batteries undergo mesostructural evolutions during discharge due to the dissolution/precipitation reactions of solid sulfur and Li2S. Furthermore, the cathode design and discharge parameters also impact the mesostructural evolutions of carbon/sulfur composites. In order to compare and study these mesostructural evolutions, we have developed a novel three dimensional kinetic Monte Carlo (kMC) model based on an algorithm called Variable Step Size Method (VSSM). Our model describes mechanisms such as dissolution of solid sulfur, reactions and diffusions of different polysulfides and electrodeposition of Li2S. The initial carbon/sulfur mesostructure used in our model is created based on its desired structural and geometric properties using an in silico method. In this paper, we present the theoretical development of our kMC model and demonstrate its capabilities using discharge simulations of a model carbon/sulfur mesostructure under two different rates (C-rates) namely C/2 and 2C. Furthermore, we also present the impact of initial loading on the 2C discharge simulation.
Fil: Thangavel, Vigneshwaran. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Guerrero, Oscar Xavier. Instituto Politécnico Nacional. Centro de Investigación y de Estudios Avanzados. Departamento de Química; México
Fil: Quiroga, Matías Abel Oscar. Universidad Nacional del Centro de la Provincia de Buenos Aires. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires. - Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigaciones en Física e Ingeniería del Centro de la Provincia de Buenos Aires; Argentina. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Centre National de la Recherche Scientifique; Francia
Fil: Mikala, Adelphe Matsiegui. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
Fil: Rucci, José Alexis. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
Fil: Franco, Alejandro A.. Centre National de la Recherche Scientifique; Francia. Université de Picardie Jules Verne. Laboratoire de Réactivité et Chimie des Solides; Francia
description The carbon/sulfur composite cathodes of lithium sulfur batteries undergo mesostructural evolutions during discharge due to the dissolution/precipitation reactions of solid sulfur and Li2S. Furthermore, the cathode design and discharge parameters also impact the mesostructural evolutions of carbon/sulfur composites. In order to compare and study these mesostructural evolutions, we have developed a novel three dimensional kinetic Monte Carlo (kMC) model based on an algorithm called Variable Step Size Method (VSSM). Our model describes mechanisms such as dissolution of solid sulfur, reactions and diffusions of different polysulfides and electrodeposition of Li2S. The initial carbon/sulfur mesostructure used in our model is created based on its desired structural and geometric properties using an in silico method. In this paper, we present the theoretical development of our kMC model and demonstrate its capabilities using discharge simulations of a model carbon/sulfur mesostructure under two different rates (C-rates) namely C/2 and 2C. Furthermore, we also present the impact of initial loading on the 2C discharge simulation.
publishDate 2020
dc.date.none.fl_str_mv 2020-01
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/11336/105258
Thangavel, Vigneshwaran; Guerrero, Oscar Xavier; Quiroga, Matías Abel Oscar; Mikala, Adelphe Matsiegui; Rucci, José Alexis; et al.; A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries; Elsevier Science; Energy Storage Materials; 24; 1-2020; 472-485
2405-8297
2405-8289
CONICET Digital
CONICET
url http://hdl.handle.net/11336/105258
identifier_str_mv Thangavel, Vigneshwaran; Guerrero, Oscar Xavier; Quiroga, Matías Abel Oscar; Mikala, Adelphe Matsiegui; Rucci, José Alexis; et al.; A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries; Elsevier Science; Energy Storage Materials; 24; 1-2020; 472-485
2405-8297
2405-8289
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://www.sciencedirect.com/science/article/pii/S2405829719308712
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ensm.2019.07.011
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1844613724837511168
score 13.070432

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