#20. Multiscale Modeling of Battery Materials


  • Yue Qi, Michigan State University, USA (yueqi@msu.edu)
  • Yifei Mo, University of Maryland, USA
  • Victor Oancea, Simulia R&D, USA


Batteries store and convert chemical energies to electrical energies via electrochemical reactions. They are made of diverse materials, ranging from ceramics (Li-transition-metal-oxide), metal and alloys (Li, Sn, ..), polymers, to liquid or solid electrolytes. Battery materials experience highly coupled diffusion, reaction, phase change and deformation during battery operation. Despite the great progress made in research, development, and commercialization of Li-ion batteries in the last thirty years, the energy density, safety, cycle life require further improvements in order to meet the increasing demand of electrification in portable electronics, electric vehicle, and grid storage applications. To solve these challenges, materials designs are being pursued at all forefronts, including new chemistry, nanoarchitecture, microstructure, interface engineering, and cell/system levels. Recently, modeling has been playing an increasingly important role in battery materials design by a) guiding the design of new promising electrode materials and systems by predicting their electrochemical properties and reaction mechanisms; b) Predicting the failure mechanisms of materials and the life of batteries; and c) leading to new understanding/theory based on multi-scale modeling and/or combination of modeling and experiments. To accelerate the pace of materials discovery, development and optimization for electrochemical energy storage systems, it is necessary to further develop multi-scale and multi-physics modeling approaches to predict battery materials properties and evolution under battery operation conditions.

In this symposium, we hope to gather many researchers around the world to discuss new advances in multiscale modeling of battery materials. The specific topics of the symposium will include (but not be limited to):
• New battery materials design, including electrode, electrolyte, and interfaces
• Electrode/electrolyte interfacial phenomena for both liquid and solid electrolytes
• High throughput materials design by first principles and molecular modeling
• Predictive modeling on materials failure and battery degradation
• Microstructure evolution during battery operation and failure
• Multiphysics modeling for coupled diffusion, electrochemical reaction, and deformation phenomena
• Multi-scale modeling of energy storage materials and systems

We welcome all researchers working on all computational level, including first-principles calculation, molecular dynamics, meso-scale modeling, continuum modeling, etc. for battery materials and energy storage devices. New ideas on scale bridging and electrochemical-mechanical coupling are especially encouraged.