A systematic drude-based parameterization workflow and polarizable force field for battery electrolytes (opens in new tab)

Accurate atomistic modeling of ion solvation structures is crucial for next-generation battery design but remains challenging due to complex many-body polarization. Conventional fixed-charge force fields often fail to capture environment-dependent electronic responses. Here, we introduce a transferable parameterization workflow based on the Drude oscillator methodology to develop OPLS&Pol, an open-source polarizable force field for battery electrolytes. Validated across diverse neat and multi...