Quantifying Electrolyte Variation through Coupled Molecular Dynamics and Porous Electrode Modeling of Lithium-Ion Battery Cells

Lithium-ion battery cell modeling using physics-based approaches such as porous electrode theory is a powerful tool for battery design and performance analysis both at the beginning and end of life1. Cell metrics such as resistance and thermal performance2-6 can be quickly calculated in a pseudo-two-dimensional (P2D) framework. For engineering of electric vehicle batteries, speed and fidelity of electrochemical models is paramount in a competitive landscape. Physics-based models7, 8 allow for high fidelity but require detailed knowledge of the cell component material properties. Acquiring these material characteristics typically requires time-consuming and expensive experiments limiting the ability to quickly screen through cell designs. One approach to circumvent costly experiments is to use molecular dynamics9, 10 to calculate electrolyte transport properties. We demonstrate how cell modeling using simulated transport properties enables predictions of cell level metrics, allowing for experiment-free component screening. We also show how the variation in transport property predictions from molecular dynamics affects the final cell level performance predictions. References 1. U. Janakiraman, T. R. Garrick and M. E. Fortier, J Electrochem Soc , 167 , 160552 (2020). 2. Y. Hu, S.-Y. Choe and T. R. Garrick, Electrochim Acta , 362 , 137124 (2020). 3. M. Song, Y. Hu, S.-Y. Choe and T. R. Garrick, J Electrochem Soc , 167 , 120503 (2020). 4. Y. Hu, S.-Y. Choe and T. R. Garrick, Applied Thermal Engineering , 189 , 116709 (2021). 5. Y. Hu, S.-Y. Choe and T. R. Garrick, J Power Sources , 532 , 231350 (2022). 6. M. Song, Y. Hu, S.-Y. Choe and T. R. Garrick, J Electrochem Soc , 169 , 070502 (2022). 7. T. R. Garrick, J. Gao, X. Yang and B. J. Koch, J Electrochem Soc , 168 , 010530 (2021). 8. J. S. Lopata, T. R. Garrick, F. Wang, H. Zhang, Y. Zeng and S. Shimpalee, J. Electrochem. Soc. , 170 (1) 020530 (2023) 9. S. T. Dix, J. S. Lowe, M. R. Avei and T. R. Garrick, J Electrochem Soc, 170 , 083503 (2023). 10. T. R. Garrick, Y. Zeng, J. B. Siegel, and V. R. Subramanian, J. Electrochem. Soc. , 170 113502 (2023)