Today, it is hard to imagine a world without batteries as a power source. The performance may be sufficient for handheld devices, but it is still not sufficient to completely electrify the car fleet. This disruptive step requires a deep understanding of the materials in the battery cell down to the atomistic level.
Both to increase the nominal charging capacity and to understand the aging processes. This can only be achieved by combining experiments and advanced simulations. This talk will give an introduction to the modelling of the materials in the battery cell, highlighting the recent developments at Dassault Systèmes for battery modelling.
The specific focus will be on calculating the open cell potential for the electrodes, the lithium-ion transport in the electrolyte, and the elementary steps in the formation of the solid-electrolyte interface.
In addition, this information from the atomistic level may be propagated to the macroscopic level and incorporated as materials parameters into system-level simulations of a virtual battery cell. We establish a link from atomistic simulations of the lithium-ion transport to system-level simulations of a battery cell behavior under realistic operating conditions.
The initial tests with this multiscale approach show promising results regarding simulating the I/V characteristics of a realistic cell model. This indicates that such a multiscale model can be utilized to get an understanding of how atomistic properties influence cell performance.