Abstract
Batteries are complex multiscale systems and a hierarchy of models has been employed to study different aspects of batteries at different resolutions. For the electrochemistry and charge transport, the models span from electric circuits, single-particle, pseudo 2D, detailed 3D, and microstructure resolved at the continuum scales and various techniques such as molecular dynamics and density functional theory to resolve the atomistic structure. Similar analogies exist for the thermal, mechanical, and electrical aspects of the batteries. We have been recently working on the development of a unified formulation for the continuum scales across the electrode-electrolyte-electrode system - using a rigorous volume averaging approach typical of multiphase formulation. This formulation accounts for any spatio-temporal variation of the different properties such as electrode/void volume fractions and anisotropic conductivities. In this talk the following will be presented:
The background and the hierarchy of models that need to be integrated into a battery modeling framework to carry out predictive simulations,
Our recent work on the unified 3D formulation addressing the missing links in the multiscale description of the batteries,
Our work on microstructure resolved simulations for diffusion processes,
Upscaling of quantities of interest to construct closures for the 3D continuum description,
Sample results for a standard Carbon/Spinel cell will be presented and compared to experimental data,
Finally, the infrastructure we are building to bring together components with different physics operating at different resolution will be presented.
The presentation will also include details about how this generalized approach can be applied to other electrochemical storage systems such as supercapacitors, Li-Air batteries, and Lithium batteries with 3D architectures.
