|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||From Li atom to battery pack: integrated multiscale simulation
||Felix Hanke, Nils Modrow, Victor Oancea, Hamidreza Hajiyani, Nehzat Safaei, Johan M Carlsson
|On-Site Speaker (Planned)
Establishing a link between atomistic processes and battery cell behavior is a major challenge for lithium ion batteries. Here we outline Dassault Systèmes’ multiscale battery simulation framework. Focusing first on liquid electrolytes, we describe parameter-free molecular dynamics predictions of their mass and charge transport properties. The simulations agree quantitatively with experiments across the full range of relevant ion concentrations and for different electrolyte compositions. These results are used in an electrochemical model and provide quantitative agreement between calculated and measured discharge voltage of a battery. This workflow enables the computational development of the electrolyte formulation. We further describe simulating the solid electrolyte interphase (SEI) in atomic detail as a function of the cell chemistry. Finally, we discuss the development of an autonomous materials acceleration framework to design novel battery chemistries and cells automatically using integrated computations and experiments.
||Planned: Other (describe below)