Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software

Autores
Ruderman, Andres; Gavilán Arriazu, Edgardo Maximiliano; Fernández, Francisco; Ein Eli, Yair; Leiva, Ezequiel Pedro M.
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Herein, a novel open-source software for predicting the performance of single particles of electrode materials under galvanostatic charging conditions is presented. The model improves previous work by incorporating different thermodynamic approaches to describe the interaction between intercalated ions, and the software provides tools for fitting different kinetic parameters and generating potential/capacity profiles or concentration/distance profiles to be analyzed. These features allow for detailed studies of the factors limiting the charging rate of active materials in which ions are intercalated. The diagnostic diagram is constructed through simulations of the capacity reached for a given potential cut-off, represented in the domain of two dimensionless parameters. These parameters represent kinetic and particle-size limitations for Li-ion storage. The present tool aims to facilitate the analysis of single-particle experiments, taking advantage of two different computational languages, popular in scientific computing: Python and C++. The software integrates a Python interface, for user-friendly interaction, with a C++ computational core allowing parallelization via OpenMP, for high computational performance. The software supports different thermodynamic approaches:} Langmuir-Frumkin intercalation model and equilibrium potentials derived from experimental data. The inclusion of experimental insertion isotherms allows for the construction of realistic capacity diagrams. The open-source software is available at https://github.com/fernandezfran/galpynostatic/
Fil: Ruderman, Andres. 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: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Fernández, Francisco. 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: Ein Eli, Yair. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina
Fil: Leiva, Ezequiel Pedro M.. 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
Materia
Lithium
Software
Fast charge
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:11336/257116
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ softwareRuderman, AndresGavilán Arriazu, Edgardo MaximilianoFernández, FranciscoEin Eli, YairLeiva, Ezequiel Pedro M.LithiumSoftwareFast chargehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Herein, a novel open-source software for predicting the performance of single particles of electrode materials under galvanostatic charging conditions is presented. The model improves previous work by incorporating different thermodynamic approaches to describe the interaction between intercalated ions, and the software provides tools for fitting different kinetic parameters and generating potential/capacity profiles or concentration/distance profiles to be analyzed. These features allow for detailed studies of the factors limiting the charging rate of active materials in which ions are intercalated. The diagnostic diagram is constructed through simulations of the capacity reached for a given potential cut-off, represented in the domain of two dimensionless parameters. These parameters represent kinetic and particle-size limitations for Li-ion storage. The present tool aims to facilitate the analysis of single-particle experiments, taking advantage of two different computational languages, popular in scientific computing: Python and C++. The software integrates a Python interface, for user-friendly interaction, with a C++ computational core allowing parallelization via OpenMP, for high computational performance. The software supports different thermodynamic approaches:} Langmuir-Frumkin intercalation model and equilibrium potentials derived from experimental data. The inclusion of experimental insertion isotherms allows for the construction of realistic capacity diagrams. The open-source software is available at https://github.com/fernandezfran/galpynostatic/Fil: Ruderman, Andres. 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: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Fernández, Francisco. 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: Ein Eli, Yair. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; ArgentinaFil: Leiva, Ezequiel Pedro M.. 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; ArgentinaIOP Publishing2024-11info: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/11336/257116Ruderman, Andres; Gavilán Arriazu, Edgardo Maximiliano; Fernández, Francisco; Ein Eli, Yair; Leiva, Ezequiel Pedro M.; Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software; IOP Publishing; Physica Scripta; 100; 1; 11-2024; 1-310031-8949CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1402-4896/ad98cbinfo:eu-repo/semantics/altIdentifier/doi/10.1088/1402-4896/ad98cbinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:51:41Zoai:ri.conicet.gov.ar:11336/257116instacron: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:34982025-10-22 11:51:42.145CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
title Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
spellingShingle Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
Ruderman, Andres
Lithium
Software
Fast charge
title_short Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
title_full Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
title_fullStr Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
title_full_unstemmed Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
title_sort Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software
dc.creator.none.fl_str_mv Ruderman, Andres
Gavilán Arriazu, Edgardo Maximiliano
Fernández, Francisco
Ein Eli, Yair
Leiva, Ezequiel Pedro M.
author Ruderman, Andres
author_facet Ruderman, Andres
Gavilán Arriazu, Edgardo Maximiliano
Fernández, Francisco
Ein Eli, Yair
Leiva, Ezequiel Pedro M.
author_role author
author2 Gavilán Arriazu, Edgardo Maximiliano
Fernández, Francisco
Ein Eli, Yair
Leiva, Ezequiel Pedro M.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Lithium
Software
Fast charge
topic Lithium
Software
Fast charge
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Herein, a novel open-source software for predicting the performance of single particles of electrode materials under galvanostatic charging conditions is presented. The model improves previous work by incorporating different thermodynamic approaches to describe the interaction between intercalated ions, and the software provides tools for fitting different kinetic parameters and generating potential/capacity profiles or concentration/distance profiles to be analyzed. These features allow for detailed studies of the factors limiting the charging rate of active materials in which ions are intercalated. The diagnostic diagram is constructed through simulations of the capacity reached for a given potential cut-off, represented in the domain of two dimensionless parameters. These parameters represent kinetic and particle-size limitations for Li-ion storage. The present tool aims to facilitate the analysis of single-particle experiments, taking advantage of two different computational languages, popular in scientific computing: Python and C++. The software integrates a Python interface, for user-friendly interaction, with a C++ computational core allowing parallelization via OpenMP, for high computational performance. The software supports different thermodynamic approaches:} Langmuir-Frumkin intercalation model and equilibrium potentials derived from experimental data. The inclusion of experimental insertion isotherms allows for the construction of realistic capacity diagrams. The open-source software is available at https://github.com/fernandezfran/galpynostatic/
Fil: Ruderman, Andres. 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: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Fernández, Francisco. 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: Ein Eli, Yair. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina
Fil: Leiva, Ezequiel Pedro M.. 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
description Herein, a novel open-source software for predicting the performance of single particles of electrode materials under galvanostatic charging conditions is presented. The model improves previous work by incorporating different thermodynamic approaches to describe the interaction between intercalated ions, and the software provides tools for fitting different kinetic parameters and generating potential/capacity profiles or concentration/distance profiles to be analyzed. These features allow for detailed studies of the factors limiting the charging rate of active materials in which ions are intercalated. The diagnostic diagram is constructed through simulations of the capacity reached for a given potential cut-off, represented in the domain of two dimensionless parameters. These parameters represent kinetic and particle-size limitations for Li-ion storage. The present tool aims to facilitate the analysis of single-particle experiments, taking advantage of two different computational languages, popular in scientific computing: Python and C++. The software integrates a Python interface, for user-friendly interaction, with a C++ computational core allowing parallelization via OpenMP, for high computational performance. The software supports different thermodynamic approaches:} Langmuir-Frumkin intercalation model and equilibrium potentials derived from experimental data. The inclusion of experimental insertion isotherms allows for the construction of realistic capacity diagrams. The open-source software is available at https://github.com/fernandezfran/galpynostatic/
publishDate 2024
dc.date.none.fl_str_mv 2024-11
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/11336/257116
Ruderman, Andres; Gavilán Arriazu, Edgardo Maximiliano; Fernández, Francisco; Ein Eli, Yair; Leiva, Ezequiel Pedro M.; Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software; IOP Publishing; Physica Scripta; 100; 1; 11-2024; 1-31
0031-8949
CONICET Digital
CONICET
url http://hdl.handle.net/11336/257116
identifier_str_mv Ruderman, Andres; Gavilán Arriazu, Edgardo Maximiliano; Fernández, Francisco; Ein Eli, Yair; Leiva, Ezequiel Pedro M.; Galvanostatic performance of single-particle Li-ion battery materials: a rapid diagram diagnosis assisted by a Python / C++ software; IOP Publishing; Physica Scripta; 100; 1; 11-2024; 1-31
0031-8949
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/10.1088/1402-4896/ad98cb
info:eu-repo/semantics/altIdentifier/doi/10.1088/1402-4896/ad98cb
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 12.982451

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