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Microstructure resolved modeling and simulations of batteries as tool for understanding structure-function relations

Latz, Arnulf (2016) Microstructure resolved modeling and simulations of batteries as tool for understanding structure-function relations. oint Indo German Workshop on Electrochemical Storage Systems: Synergy of Materials Design and Modelling, 2016-02-17 - 2016-02-20, Kharagpur, Indien.

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Kurzfassung

I will give an overview of our ongoing developments of structure resolved models for the description of transport and electrochemistry in batteries. The underlying principle of our research is to derive physics and chemistry based models as rigorous as possible with the help of concepts from non-equilibrium thermodynamics. The ultimate goal is to identify theories, which are based on quantities, which can either be directly and unambiguously measured or which can be inferred from lower scale theories as DFT in combination with Monte Carlo methods or molecular dynamics simulations. The identified models are implemented in our software tool BEST (Battery and Electrochemistry Simulation Tool), which is a highly object oriented Finite Volume Code. Input for the microstructure resolved simulations are either virtually created geometries or real tomographies of battery electrodes. Result of the simulations are on the micrometer scale locally resolved fields of electrical potentials, concentrations, heat sources, electrical currents and ionic fluxes. For the simulations of full battery cells on centimeter scale, the identified models are homogenized to obtain porous electrode models, which are also implemented in our software tool. The effective parameter of the porous electrode models can directly be obtained by performing numerical averages of the microstructure resolved simulations. With this procedure it is guaranteed that microstructure and cell scale simulations are based on exactly the same models. Incompatibilities between simulation results and experiments can therefore be investigated on several scales and the imposed constraints between microstructure and scale scale help to avoid overfitting of data.

elib-URL des Eintrags:https://elib.dlr.de/109807/
Dokumentart:Konferenzbeitrag (Vortrag)
Titel:Microstructure resolved modeling and simulations of batteries as tool for understanding structure-function relations
Autoren:
AutorenInstitution oder E-Mail-AdresseAutoren-ORCID-iDORCID Put Code
Latz, Arnulfarnulf.latz (at) dlr.deNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Datum:2016
Referierte Publikation:Nein
Open Access:Nein
Gold Open Access:Nein
In SCOPUS:Nein
In ISI Web of Science:Nein
Status:veröffentlicht
Stichwörter:Mikrostruktursimulation, Batteriemodellierung
Veranstaltungstitel:oint Indo German Workshop on Electrochemical Storage Systems: Synergy of Materials Design and Modelling
Veranstaltungsort:Kharagpur, Indien
Veranstaltungsart:Workshop
Veranstaltungsbeginn:17 Februar 2016
Veranstaltungsende:20 Februar 2016
HGF - Forschungsbereich:Energie
HGF - Programm:Speicher und vernetzte Infrastrukturen
HGF - Programmthema:Elektrochemische Energiespeicher
DLR - Schwerpunkt:Energie
DLR - Forschungsgebiet:E EV - Energieverfahrenstechnik
DLR - Teilgebiet (Projekt, Vorhaben):E - Elektrochemische Prozesse (Batterien) (alt)
Standort: Stuttgart
Institute & Einrichtungen:Institut für Technische Thermodynamik > Computergestützte Elektrochemie
Hinterlegt von: Latz, Arnulf
Hinterlegt am:19 Dez 2016 16:14
Letzte Änderung:24 Apr 2024 20:15

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