Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges

Abstract

This review focuses on the role of physical theory and computational electrochemistry for fundamental understanding, diagnostics and design of new electrochemical materials and operation conditions for energy storage through rechargeable Li ion batteries (LIBs). More particularly, deep insight based on multiscale physical modelling techniques, spanning scales from few atoms to the device level, can advise about the materials behaviour and aging and how components with optimal specifications could be made and how they can be integrated into operating devices. Concepts and different existing multiscale modelling methodologies are presented and some of the ongoing efforts within the community to understand from physical multiscale modelling and numerical simulation electrochemical mechanisms and degradation processes in LIBs are discussed. Finally, major challenges and perspectives in multiscale modelling for battery applications are highlighted.

Influence of Electrode Density on the Performance of Li-Ion Batteries: Experimental and Simulation Results

“…The choice of NCM is twofold: on the one hand, successful material optimization has made it superior to its predecessor Li x CoO 2 in multiple aspects, making it a relevant case to investigate. On the other hand, only limited research work has been conducted on multiphysics model of positive electrodes with NCM compared to lithium iron phosphate and lithium mangenese oxide [12]. The first paragraph explains the different steps of LIB cell manufacturing.…”

Integrated computation model of lithium-ion battery subject to nail penetration

“…Recently, Chiu et al [10] modeled thermal runaway behavior during the nail penetration process. Fourth, multiphysical simulations of LIBs have been developed by researchers [14,[31][32][33]. These simulations typically involve electrochemicalthermal coupling [11,31,32] or individual jellyroll components [34][35][36].…”

A multi-timescale modeling methodology for PEMFC performance and durability in a virtual fuel cell car

“…In order to understand the degradation mechanisms and their functional dependence on transient operating conditions, a systematic approach towards understanding the complex multiscale transport and reactions inside the PEMFCs is required. Multiphysics modeling is an excellent tool to unravel the complex and nonlinear interactions between performance, degradation, cell design, and operating conditions [12][13][14]. In particular, virtual cells can be calibrated using experiments under well-defined operating conditions and then be studied under more realistic automotive load profiles.…”