elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Imprint | Privacy Policy | Contact | Deutsch
Fontsize: [-] Text [+]

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, 17.-20. Feb. 2016, Kharagpur, Indien.

[img] PDF - Registered users only
232kB

Abstract

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.

Item URL in elib:https://elib.dlr.de/109807/
Document Type:Conference or Workshop Item (Speech)
Title:Microstructure resolved modeling and simulations of batteries as tool for understanding structure-function relations
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Latz, Arnulfarnulf.latz (at) dlr.deUNSPECIFIED
Date:2016
Refereed publication:No
Open Access:No
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:Mikrostruktursimulation, Batteriemodellierung
Event Title:oint Indo German Workshop on Electrochemical Storage Systems: Synergy of Materials Design and Modelling
Event Location:Kharagpur, Indien
Event Type:Workshop
Event Dates:17.-20. Feb. 2016
HGF - Research field:Energy
HGF - Program:Storage and Cross-linked Infrastructures
HGF - Program Themes:Electrochemical Energy Storage
DLR - Research area:Energy
DLR - Program:E EV - Energy process technology
DLR - Research theme (Project):E - Electrochemical Processes (Batteries) (old)
Location: Stuttgart
Institutes and Institutions:Institute of Engineering Thermodynamics > Computational Electrochemistry
Deposited By: Latz, Arnulf
Deposited On:19 Dec 2016 16:14
Last Modified:19 Dec 2016 16:16

Repository Staff Only: item control page

Browse
Search
Help & Contact
Information
electronic library is running on EPrints 3.3.12
Copyright © 2008-2017 German Aerospace Center (DLR). All rights reserved.