(179af) Mobility of Non-Spherical Electrolyte Molecules: Connection between Viscosity and Diffusivity

Lithium-ion (Li-ion) batteries are widely used for electrical energy storage in portable electronics such as mobile phones, tablets, and computers. One of the major challenges in the practical application of Li-ion batteries is dendrite formation, where uneven lithium deposition leads to tree-like structures on the electrode surface, increasing the risk of short circuits and battery failure. The molecular mobility of electrolyte components plays a crucial role in this process.

Ethylene carbonate (EC) and dimethyl carbonate (DMC) are among the most commonly used electrolyte components in Li-ion batteries. The mobility of these molecules strongly influences the electrolyte transport properties and, ultimately, the battery performance. While the diffusion of spherical molecules typically follows the Stokes-Einstein (SE) equation, the behavior of non-spherical molecules such as EC and DMC often deviates from this model.

In this work, we use molecular dynamics (MD) simulations to examine the relationship between viscosity and diffusivity for EC and DMC molecules. Our findings reveal that the translational mobility of these solvent molecules is inherently anisotropic. Simulation results will be compared with theoretical predictions for the connection between viscosity and mobility of aspherical molecules.