Modelling challenges for battery materials and electrical energy storage

Abstract

Many vital requirements in world-wide energy production, from the electrification of transportation to better utilization of renewable energy production, depend on developing economical, reliable batteries with improved performance characteristics. Batteries reduce the need for gasoline and liquid hydrocarbons in an electrified transportation fleet, but need to be lighter, longer-lived and have higher energy densities, without sacrificing safety. Lighter and higher-capacity batteries make portable electronics more convenient. Less expensive electrical storage accelerates the introduction of renewable energy to electrical grids by buffering intermittent generation from solar or wind. Meeting these needs will probably require dramatic changes in the materials and chemistry used by batteries for electrical energy storage. New simulation capabilities, in both methods and computational resources, promise to fundamentally accelerate and advance the development of improved materials for electric energy storage. To fulfil this promise significant challenges remain, both in accurate simulations at various relevant length scales and in the integration of relevant information across multiple length scales.