Lithium-ion batteries (LIBs) have circumvented the energy storage landscape for decades. However, safety concerns about liquid–electrolyte-based LIBs have challenged their mobilization. Lithium polymer (LiPo) batteries have gained rising interest due to their high thermal stability. Despite an array of commercially available LiPo batteries, limited studies have ventured into modeling. Numerical simulations allow low-cost optimization of existing battery designs through parameter analysis and material configuration, leading to safer and more energy-efficient batteries. This work examined the electrochemical, thermal, and thermal runaway behavior of a lithium cobalt oxide cathode, graphite anode, and poly(vinylidene fluoride-hexafluoropropylene) electrolyte pouch-type LiPo battery using COMSOL Multiphysics^®, and validated results with experimental data. The simulated potential curve exhibited strong agreement with experiment data, while the temperature profile during discharge displayed qualitative discrepancies rationalized by the reversible heat generation. Thermal runaway simulations via oven tests revealed that the highest heat generation is from the cathode–electrolyte reaction, while the solid electrolyte interface decomposition initiates the heat generation process. These results suggest a thorough selection of cathode and electrolyte material to heighten battery safety. Overall, the developed models can be utilized as design tools to investigate various chemistries and designs to estimate the behavior and performance of batteries.

Lithium-ion batteries (LIBs) are central to the global transition toward decarbonization, powering electric vehicles and grid-scale storage. Yet, reducing production costs remains a critical challenge as industries scale to meet projected demands exceeding 6 TWh by 2030. This study examines the cost sensitivity of mixing, coating, and drying steps, which together account for over 20% of overall production costs and are among the most defect-prone in electrode fabrication. Existing techno-economic models often treat these steps in aggregate, obscuring the impact of specific parameter variations. Using the process-based ProZell cost model and a Plackett–Burman design of experiments, we show that optimizing key parameters can reduce costs by up to $22 million annually (~2.0%) in a 10 GWh lithium iron phosphate (LFP) cylindrical cell facility. Cathode mixing time was the most influential variable, with an 80% reduction corresponding to ~ $12 million in savings (~1.12%). Increasing anode and cathode coating speeds by 80% yields ~ $8.8 million in combined savings. Emerging innovations, including dry electrode and high-shear mixing, offer additional savings. BatPaC modeling identified cathode thickness limits of 310.3 µm (LFP) and 168.8 µm (nickel manganese cobalt), beyond which optimization is constrained. These findings offer actionable insights for scalable, chemistry-specific cost reductions in LIB manufacturing.