制作
电极
材料科学
电池(电)
纳米技术
锂(药物)
多孔性
锂离子电池
计算机科学
复合材料
化学
物理
病理
物理化学
功率(物理)
内分泌学
替代医学
医学
量子力学
作者
Alain C. Ngandjong,A. Rucci,Mariem Maiza,Garima Shukla,Jorge Vázquez-Arenas,Alejandro A. Franco
标识
DOI:10.1021/acs.jpclett.7b02647
摘要
A novel multiscale modeling platform is proposed to demonstrate the importance of particle assembly during battery electrode fabrication by showing its effect on battery performance. For the first time, a discretized three-dimensional (3D) electrode resulting from the simulation of its fabrication has been incorporated within a 3D continuum performance model. The study used LiNi0.5Co0.2Mn0.3O2 as active material, and the effect of changes of electrode formulation is explored for three cases, namely 85:15, 90:10, and 95:5 ratios between active material and carbon-binder domains. Coarse-grained molecular dynamics is used to simulate the electrode fabrication. The resulting electrode mesostructure is characterized in terms of active material surface coverage by the carbon-binder domains and porosity. The trends observed are nonintuitive, indicating a high degree of complexity of the system. These structures are subsequently implemented into a 3D continuum model which displays distinct discharge behaviors for the three cases. The study offers a method for developing a coherent theoretical understanding of electrode fabrication that can help optimize battery performance.
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