A Numerical Investigation of Granular Structure Influences on Battery Performances

This project aims to establish a comprehensive computational framework for
examining the influence of granular heterogeneity within lithium-ion battery cathode
electrodes on macroscopic performance. The framework begins with a hybrid
continuum–discrete modeling strategy that couples the Discrete Element Method
(DEM), employed to represent rigid active material particles, with the Material Point
Method (MPM), used to model deformation within the carbon–binder domain (CBD).
This coupled approach enables a physically realistic representation of microstructural
evolution during manufacturing processes such as calendering.

The microstructures generated from these simulations are subsequently converted into
high-fidelity computational meshes through a meshing methodology inspired by the
Particle Finite Element Method (PFEM), customized to accommodate the geometric
complexity inherent in three-dimensional electrode architectures.

In the final stage, continuum-scale multiphysics simulations are performed using a
finite element solver. These simulations incorporate fully coupled electrochemical and
mechanical phenomena to evaluate electrode behavior under representative operating
conditions. By integrating microstructural modeling with continuum-level analysis, the
project seeks to elucidate how parameters such as particle size, morphology, spatial
distribution, and porosity govern critical performance metrics, including ionic transport,
stress evolution, and degradation mechanisms. The resulting insights are expected to
inform the design of lithium-ion batteries with enhanced reliability, efficiency, and
longevity.