A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium‐Ion Batteries

In this work we have derived the parameters of an AMOEBA-like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy-glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both ab-initio data and the experimental properties of the fluids. Using molecular dynamics simulations, we have investigated the structural features and the solvation properties of both the neat liquids and of the corresponding 1 M LiTFSI electrolytes at the molecular level. We present a detailed analysis of the Li ion solvation shells, of their structure and highlight the different behavior of the solvents in terms of their molecular structure and coordinating features.Molecular dynamics simulations of electrolytes based on glyoxal acetals reveal the different solvation patterns of the Li+ ion and how they depend on the structure and interplay of solvent molecules. image