Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level

Abstract

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 LiNiCoMnO 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.

Artificial Intelligence Investigation of NMC Cathode Manufacturing Parameters Interdependencies

“…In order to face the "bad apples" of these revolutions, such as pollution and climate change, the humankind urgently needs technologies able to transform efficiently renewable energies into electrical one, as well as devices to store it. A possible strategy to address this challenge is through computational simulations, as it was reported by us [5][6][7] and by Thomitzek et al [8] who developed an agent-based process chain model in order to evaluate the impact of the manufacturing process parameters on the battery performance. [1][2][3] The performance of LIBs is strongly correlated to their manufacturing process.…”

Entering the Augmented Era: Immersive and Interactive Virtual Reality for Battery Education and Research**

“…The latter model, already reported by us, [54–57] is supported on a Coarse Grained Molecular Dynamics (CGMD) approach simulating LIB electrode slurries and the resulting electrode mesostructures upon the slurry solvent evaporation. By using CGMD, we have calculated several electrode mesostructures resulting from several formulations quantified by the weight ratio between LiNi 1/3 Mn 1/3 Co 1/3 O 2 active material particles and carbon‐binder, and the LiNi 1/3 Mn 1/3 Co 1/3 O 2 particles size distribution [54–56] . Figure 11 shows the example of a LIB composite positive electrode of 50×50×50 μm 3 of volume, where large particles represent the LiNi 1/3 Mn 1/3 Co 1/3 O 2 active material and small particles represent the CBDs.…”

Designs of Experiments for Beginners—A Quick Start Guide for Application to Electrode Formulation

“…The DoE method's viability for electrode formulation was proven to be compatible with Li-ion battery electrode formulation to optimize the capacity at high currents. This response had high descriptive statistics, even though electrodes are microscopically very heterogeneous; this can impact the standard deviation of measurements taken at different spots on a single electrode [30]. As all data collected was used to build the empirical model, the response's equation was as strong as the quality of the results.…”