Fast Calculation of Electrostatic Solvation Free Energy in Simple Ionic Fluids Using an Energy-Scaled Debye-Hückel Theory.

Continuum theories are useful to compute the solvation free energy in ionic fluids. Herein, the electrostatic solvation free energy (ESFE) in simple ionic fluids is studied with an energy-scaled Debye-Hückel (ESDH) theory. Given the ESFEs of simple spherical ions as input, the ESDH theory is applicable to molecules with various complex geometries and charge distributions. Specifically, the ESDH theory is applied to molecules in a molten salt system, where the predicted ESFEs are in good agreement with molecular dynamics simulation results. Our study sheds light on accurately predicting the ESFE in ionic fluids with phenomenological continuum theories.