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Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

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Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell

Alain C Ngandjong^1,2, Alexis Rucci^1,2, Mariem Maiza^1,2

¹Laboratoire de Réactivité et Chimie des Solides (LRCS), CNRS UMR 7314, Université de Picardie Jules Verne , 33 rue Saint Leu, 80039 Amiens Cedex, France.

The Journal of Physical Chemistry Letters

|November 17, 2017

Summary

Particle assembly during battery electrode fabrication significantly impacts performance. This study introduces a multiscale modeling platform to link fabrication processes with electrode structure and battery discharge behavior.

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Area of Science:

Materials Science
Electrochemistry
Computational Modeling

Background:

Battery electrode fabrication is complex, influencing overall device performance.
Understanding the relationship between fabrication, electrode microstructure, and electrochemical performance is crucial for battery optimization.

Purpose of the Study:

To develop and validate a novel multiscale modeling platform for battery electrode fabrication.
To investigate the impact of particle assembly during fabrication on electrode mesostructure and battery performance.
To link simulated electrode fabrication processes to performance outcomes using a 3D continuum model.

Main Methods:

Coarse-grained molecular dynamics simulations were employed to model the fabrication of battery electrodes.
Three electrode formulations (85:15, 90:10, 95:5 active material to carbon-binder ratios) were simulated.
The fabricated electrode mesostructures were analyzed for active material surface coverage and porosity.
Discretized electrode structures were integrated into a 3D continuum model for performance evaluation.

Main Results:

Electrode fabrication simulations revealed complex and nonintuitive relationships between formulation and mesostructure.
Variations in active material and carbon-binder ratios led to distinct electrode porosities and surface coverages.
The 3D continuum model demonstrated differing discharge behaviors for electrodes fabricated with varied formulations.

Conclusions:

The proposed multiscale modeling platform effectively links battery electrode fabrication processes to performance outcomes.
Understanding particle assembly during fabrication is critical for optimizing electrode design and battery performance.
This approach provides a pathway for developing theoretical insights to enhance battery technology.