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Modeling and simulation of the thermodynamics of lithium-ion battery intercalation materials in the open-source software Cantera

  • Modeling and simulation play a key role in analyzing the complex electrochemical behavior of lithium-ion batteries. We present the development of a thermodynamic and kinetic modeling framework for intercalation electrochemistry within the open-source software Cantera. Instead of using equilibrium potentials and single-step Butler-Volmer kinetics, Cantera is based on molar thermodynamic data andModeling and simulation play a key role in analyzing the complex electrochemical behavior of lithium-ion batteries. We present the development of a thermodynamic and kinetic modeling framework for intercalation electrochemistry within the open-source software Cantera. Instead of using equilibrium potentials and single-step Butler-Volmer kinetics, Cantera is based on molar thermodynamic data and mass-action kinetics, providing a physically-based and flexible means for complex reaction pathways. Herein, we introduce a new thermodynamic class for intercalation materials into the open-source software. We discuss the derivation of molar thermodynamic data from experimental half-cell potentials, and provide practical guidelines. We then demonstrate the new class using a single-particle model of a lithium cobalt oxide/graphite lithium-ion cell, implemented in MATLAB. With the present extensions, Cantera provides a platform for the lithium-ion battery modeling community both for consistent thermodynamic and kinetic models and for exchanging the required thermodynamic and kinetic parameters. We provide the full MATLAB code and parameter files as supplementary material to this article.show moreshow less

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Metadaten
Document Type:Article (reviewed)
Zitierlink: https://opus.hs-offenburg.de/3844
Bibliografische Angaben
Title (English):Modeling and simulation of the thermodynamics of lithium-ion battery intercalation materials in the open-source software Cantera
Author:Manik MayurStaff MemberORCiD, Steven C. DeCaluwe, Benjamin L. Kee, Wolfgang G. BesslerStaff MemberORCiDGND
Year of Publication:2019
Publisher:Elsevier Limited
First Page:134797
Last Page:134797
Parent Title (English):Electrochimica Acta
Issue:323
ISSN:1873-3859
DOI:https://doi.org/10.1016/j.electacta.2019.134797
URL:https://www.sciencedirect.com/science/article/pii/S0013468619316688?via%3Dihub
Language:English
Inhaltliche Informationen
Institutes:Forschung / INES - Institut für nachhaltige Energiesysteme
Fakultät Maschinenbau und Verfahrenstechnik (M+V)
Institutes:Bibliografie
Tag:Cantera; Intercalation thermodynamics; Lithium-ion battery; Single-particle model
Formale Angaben
Licence (German):License LogoUrheberrechtlich geschützt