Total Scattering Investigations of Electrolytes for Li/S Batteries – Force Field Assessment of Li-Salt dependent sparingly solvating Electrolytes

This study aims to advance the understanding of electrolyte structures in Li/S batteries, specifically focusing on the characteristics and behaviors of sparingly solvating electrolytes. We previously identified a complex interplay between ion-ion and ion-solvent interactions using MD simulations and neutron total scattering. Our proposed experiment will leverage NIMROD's capabilities to analyze 24 specifically composed electrolyte samples. The goal is to validate the force field parameters derived from MD simulations and elucidate the nuanced solvation structures contributing to Li-ion transport and SEI formation. A deuteration request for d-DME is also proposed to enable a comprehensive analysis. The insights gained are expected to inform the optimization of Li/S batteries’ performance by addressing capacity fading issues rooted in lithium polysulfides solubility.