Simulations Find Lithium Clusters in Battery Electrolyte

Simulations of lithium hexafluorophosphate (LiPF₆) dissolved in ethylene carbonate found clusters containing up to 40% of lithium ions under typical conditions, a pattern that may help explain battery-anode chemistry. Researchers used Schrödinger’s QRNN machine-learning force field to model the electrolyte. The clusters formed without anions directly coordinating them and appeared more often at higher salt concentrations, challenging the assumption that lithium ions mainly remain isolated and surrounded by solvent molecules. The QRNN simulations agreed well with experimental measurements of nuclear magnetic resonance, electrolyte density and viscosity, ionic conductivity and diffusion.

Source: TokenPost