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

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.
This work is funded by FEDER funds through the “Programa Operacional Factores de Competitividade—COMPETE” and by national funds from FCT—Fundação para a Ciência e a Tecnologia, in the framework of the strategic project Strategic Project PEST-C/FIS/UI607/2011, project F-COMP-01-0124-FEDER-022716 and grant SFRH/BD/68499/2010 (C.M.C.). The authors also thank funding from Matepro – Optimizing Materials and Processes”, ref. NORTE-07-0124-FEDER-000037”, cofunded by the “Programa Operacional Regional do Norte” (ON.2 – O Novo Norte), under the “Quadro de Referência Estratégico Nacional” (QREN), through the “Fundo Europeu de Desenvolvimento Regional” (FEDER). The authors thank Celgard LLC, Timcal, Solvay, Arkema and Clariant for kindly supplying their high quality membranes and excellent materials, respectively.