Improvement of electrolytes for aluminum ion batteries: A molecular dynamics study.

This article focuses on the computational investigation of electrolytes for aluminum ion batteries (AIBs), specifically examining how organic solvents influence the formation and transport properties of key ionic species in the electrolyte. Using molecular dynamics simulations, the study analyzes mixtures of aluminum chloride (AlCl3) with the ionic liquid 1-ethyl-3-methylimidazolium chloride (EMImCl) under acidic, neutral, and basic conditions, incorporating solvents dichloromethane (DCM) and toluene. Results indicate that both solvents, particularly non-flammable DCM, enhance ion diffusivity, conductivity, and the formation of the anionic charge carriers AlCl4− and Al2Cl7−, which are critical for battery operation, especially in acidic mixtures. The findings align with experimental data and suggest that solvent additives improve electrolyte performance, offering a promising direction for developing safer and more efficient AIB electrolytes in the post-lithium battery landscape.