Using Molecular Dynamics Simulations to Investigate Lithium-ion Transport Inside Batteries

Batteries are an indispensable tool in people's daily life. However, current batteries have many limitations, so further research is needed to improve the quality of batteries. I have used computational techniques to study how batteries work at the molecular level, with the goal of improving their performance. Using the technique of molecular dynamics, this report studies the effect of electrolyte composition by examining the movement of Li ions in mixtures of different proportions of PC and MTBE. The goal is to use these results to determine whether a mixture of different electrolytes may produce more ideal Li ion transport behavior than a single substance does. I utilized supercomputers to track all particles in a model at different timesteps and obtain properties such as equilibrium density, diffusion coefficient, coordination numbers, and residence time. I will show my current results during the presentation, though further study about how the lithium-ion moves inside the electrolyte will be required to find an optimal electrolyte mixture.