A Flexible Multiscale Simulation Platform of Rechargeable Batteries

Abstract

We present here our most recent progress towards the development of an in house multiscale computational platform able to simulate electrochemical and transport mechanisms at multiple spatio-temporal scales in a wide diversity of rechargeable battery technologies. The platform combines discrete models based on kinetic Monte Carlo and Coarse Grained Molecular Dynamics with pseudo-2D and 3D-resolved continuum models within sequential and iterative coupled computational workflows. The flexibility of the platform is discussed within the context of the following engineering-oriented studies: - impact of the electrodes texture on lithium ion battery cycling (case of graphite and NMC-based electrodes). The role of the electrodes composition hererogeneities (carbon/binder/active material) and anisotropies on lithium transport in the electrolyte and in the active material are in particular investigated; - impact of the positive electrode texture on the cyclability of lithium sulfur batteries. Particular attention is paid here on the Li2S deposition and decomposition dynamics as function of the polysulfides elementary reactions, electrolyte volume and initial carbon/sulfur ratio; - impact of carbon-based positive electrode textures on the cyclability of lithium oxygen batteries. Particular attention is paid here on the relationships between Li2O2 particle size distributions and carbon pore size distirbution in the effectiveness of electrochemical reactions; - impact of the electrodes composition and C-rate on the cyclability of slurry-based redox flow batteries (case of Si/C suspensions). Practical implications from these studies at the engineering level in terms of optimal electrode textures (porosity, pore size distribution, tortuosities) are discussed in comparison with experimental data. The strong interest of combining this platform with post-processing tools based on Virtual and Augmented Reality technologies is finally discussed, based on recent sucessful experiences with students in Amiens. References A. Torayev, A. Rucci, P. Magusin, A. Demortière, V. De Andrade, C. Grey, C. Merlet, A.A.Franco, "Stochasticity of Pores Interconnectivity in Lithium Oxygen Batteries and Its Impact on the Variations in Electrochemical Performance ", J. Phys. Chem. Letters, 9 (4) (2018) 791. A. Ngandjong, A. Rucci, M. Maiza, G. Shukla, J. Vazquez-Arenas, A.A. Franco, "Towards A Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process With Performance At The Cell Level", J. Phys. Chem. Letters, 8 (23) (2017) 5966. Y. Yin, A. Torayev, C. Gaya, Y. Mammeri, A.A. Franco, "Linking the Performances of Li-O2 Batteries to Discharge Rate, Electrode and Electrolyte Properties through the Nucleation Mechanism of Li2O2", Journal of Physical Chemistry C, 121 (36) (2017) 19577. G. Shukla, D. Del Olmo Diaz, V. Thangavel, A.A. Franco, "Self-organization of Electroactive Suspensions in Discharging Slurry Batteries: A Mesoscale Modeling Investigation", ACS Applied Materials and Interfaces, 9(21) (2017) 17882. V. Thangavel, K.H. Xue, Y. Mammeri, M.A. Quiroga, C. Guery, A. Mastouri, P. Johansson, M. Morcrette, A.A. Franco, "A microstructurally resolved model for Li-S batteries assessing the impact of the cathode design on the discharge performance", J. Electrochem. Soc., 163 (13) (2016) A2817.