The Challenge of Computational Simulation

In recent decades, lithium-ion batteries have attracted much attention in the field of energy materials. At the same time, with the development and progress of basic theories and computer fields, many computational simulation methods have been applied to the research of lithium-ion batteries. Due to the errors in the experimental process, the micro-scale aspects such as the growth mechanism of the SEI film, the kinetic characteristics of ion diffusion in the electrode material, the evolution of the structure of the electrode material during charging and discharging, the relationship between the potential and the structure, and the distribution of the space charge layer cannot Intuitively draw conclusions, experimental methods can not give a clear theoretical explanation. Compared with this, the method of computational simulation has relative advantages in understanding the evolution process of the internal chemistry and electrochemistry of lithium-ion batteries. Theoretical calculation simulation verified the experimental results of lithium-ion battery materials, and at the same time promoted and guided the development of battery materials.