Lithium ion rechargeable batteries: State of the art and future needs of microscopic theoretical models and simulations

•The microscopic theoretical models for battery simulations are reviewed.•The main results of the models are presented.•The main materials for electrodes and separators are presented.•The main parameters influencing battery performance are indicated.•The main needs for further developments are outlined.

This review deals with the recent developments and present status of the theoretical models for the simulation of the performance of lithium ion batteries. Preceded by a description of the main materials used for each of the components of a battery -anode, cathode and separator- and how material characteristics affect battery performance, a description of the main theoretical models describing the operation and performance of a battery are presented. The influence of the most relevant parameters of the models, such as boundary conditions, geometry and material characteristics are discussed. Finally, suggestions for future work are proposed.

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