(211a) Multiscale Modeling Approach to Solid State Polymer Electrolyte for Li-Ion Battery

Solid-state polymer electrolytes emerge as a promising alternative to liquid electrolytes, addressing well-documented challenges by offering improved safety, thermal stability, and resistance to dendrite growth, along with flexible integration into battery designs. Despite their advantages, several critical obstacles remain, including low ion conductivity, constrained operational temperature ranges, and electrode material compatibility. To overcome these, a systematic understanding of their molecular structures, thermal properties, and ion transport mechanisms is crucial. This study leverages multiscale modeling and simulation approach to investigate carbonate-based solid polymer electrolytes (SPE) with various side chain lengths and small molecular lubricants, in comparison to the traditional liquid carbonate electrolytes. Our MD simulations focus on analyzing the impact of polymer chain design on the nano-segregated structure and thermal behavior. By contrasting these with the properties of liquid electrolytes like dimethyl carbonate and ethylene carbonate, we aim to offer a detailed view of the nanostructure, thermal dynamics, and lithium-ion transport in polymer electrolytes. Our research seeks to provide insights into engineering polymer materials with optimized nanostructures and enhanced lithium-ion transport, contributing to the development of safer and more efficient battery technologies.