20.500.12556/RUL-164982 Physicochemically-informed continuum level model of a solid electrolyte interphase growth in Li-ion batteries Despite extensive research, understanding the SEI’s formation mechanism, structure, and its impact on battery performance remains challenging due to its complexity. To enable model-based design studies and to enhance understanding and prediction of the macroscopically observable consequences of SEI layer on battery performance and safety, continuum models featuring high level of prediction capability are needed. This objective of this paper is to resolve this challenge through an innovative physicochemically-informed continuum level model derived using a scale-bridging methodology, which, for the first time, enables highly consistent transfer of detailed KMC level based governing equations and reactions rates to the physicochemically-informed continuum level model. This was made possible by the innovative methodology relying on identification of rate-limiting reactions, deriving dynamic equations, and implementing dimensionality reduction. The resulting continuum model accurately replicates KMC results and experimental results while significantly reducing computational complexity. Furthermore, it, for the first time, enables distinguishing between ‘bad’, ‘good’, and ‘inorganic’ SEI growth scenarios on the continuum scale, offering valuable insights into electrode/electrolyte interface design. Due to its computational efficiency and scalability the proposed model can be integrated into higher-scale battery models, making possible advanced virtual performance, degradation and safety assessments with higher level of prediction capability. Li-ion batteries solid electrolyte interphase molecular dynamics kinetic Monte Carlo continuum model scale-bridging litij-ionske baterije medfazni sloji molekularna dinamika kinetični Monte Carlo kontinuumski model prehod med skalami true false true Angleški jezik Slovenski jezik Članek v reviji 2024-11-19 15:00:43 2024-11-19 15:00:48 2025-02-28 08:54:34 0000-00-00 00:00:00 2025 0 0 11 str. Vol. 627, art. 235814 Jan. 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 621.3 0378-7753 10.1016/j.jpowsour.2024.235814 215623427 Zelic_..._Physicochemically-informed_continuum_level_model_of_a_solid_electrolyte_....pdf Zelic_..._Physicochemically-informed_continuum_level_model_of_a_solid_electrolyte_....pdf 1 F2D0333BE40A2459B0E8D0E1ABA79541 1c8f787b9cc0f90a40bc9c378e8a7a6f305de9381d24e3afb5ef295dfb0fe2f6 e4e6d186-a708-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=195897 https://www.sciencedirect.com/science/article/pii/S037877532401766X 1 4bb8af8d-a67e-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=195878 Fakulteta za strojništvo 0 0 0