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Download fileMultiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level
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posted on 16.11.2017, 00:00 authored by Alain
C. Ngandjong, Alexis Rucci, Mariem Maiza, Garima Shukla, Jorge Vazquez-Arenas, Alejandro A. FrancoA 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.